In [1]:
from xv.chemistry.physical import SmilesManager
In [2]:
ke = SmilesManager()
ke
Out[2]:
2867619582784@SmilesManager
Smiles code of molecules and conversion to rdkit molecule
Minimum Grade: 6
Maximum Grade: 12
Examples
--------
ke = SmilesManager()
ke
ke.printProblemTypes()
ke.getRandomProblem()
ke.getRandomProblem(problem_type = 0)
...
ke.printProblem()
ke.printAnswer()
ke.printSolution()
doc_style: xv_doc
Smiles code of molecules and conversion to rdkit molecule
Minimum Grade: 6
Maximum Grade: 12
Examples
--------
ke = SmilesManager()
ke
ke.printProblemTypes()
ke.getRandomProblem()
ke.getRandomProblem(problem_type = 0)
...
ke.printProblem()
ke.printAnswer()
ke.printSolution()
doc_style: xv_doc
In [3]:
ke.getRandomProblem(problem_type = 0, verbose = True)
Problem Template: _problem_examples_smiles
Out[3]:
Give some examples of the simplified molecular-input line-entry system (SMILES).
Note: Use input parameter 'search' to filter result.
In [4]:
from IPython.display import HTML
n = len(ke._problemTemplates)
max_loop = 1
for j in range(0, max_loop):
for i in range(n):
problem_type = i
display(HTML(f"<h2>problem_type: {problem_type}/{n-1} (loop {j}/{max_loop-1})</h2>"))
ke.getRandomProblem(problem_type = problem_type, verbose = True)
display(ke.printProblem())
display(HTML(f"<h6>Answer:</h6>"))
display(ke.printAnswer())
display(HTML(f"<h6>Solution:</h6>"))
display(ke.printSolution())
pass
problem_type: 0/25 (loop 0/0)
Problem Template: _problem_examples_smiles
[15:16:29] WARNING: Accepted unusual valence(s): Co(6); Metal was disconnected; Proton(s) added/removed
Give some examples of the simplified molecular-input line-entry system (SMILES).
Note: Use input parameter 'search' to filter result.
Answer:
Examples of SMILES:
Br:
S[Co@@](F)(Cl)(Br)(I)C=O:
[Zr]:
biphenyl: A ring closure digit may be reused if desired.: c1ccccc1c1ccccc1
Solution:
Examples of SMILES:
Br:
smiles_non_kekule: Br
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
S[Co@@](F)(Cl)(Br)(I)C=O:
smiles_non_kekule: O=C[Co](F)(S)(Cl)(Br)I
smiles_kekule: O=C[Co](F)(S)(Cl)(Br)I
inchi: InChI=1S/CHO.BrH.ClH.Co.FH.HI.H2S/c1-2;;;;;;/h1H;2*1H;;2*1H;1H2/q;;;+5;;;/p-5
inchiKey: OFLGBCHBKKTRSH-UHFFFAOYSA-I
smarts: [#16]-[Co](-[#9])(-[#17])(-[#35])(-[#53])-[#6]=[#8]
smarts_isomeric: [#16]-[Co](-[#9])(-[#17])(-[#35])(-[#53])-[#6]=[#8]
smiles_kekule: O=C[Co](F)(S)(Cl)(Br)I
inchi: InChI=1S/CHO.BrH.ClH.Co.FH.HI.H2S/c1-2;;;;;;/h1H;2*1H;;2*1H;1H2/q;;;+5;;;/p-5
inchiKey: OFLGBCHBKKTRSH-UHFFFAOYSA-I
smarts: [#16]-[Co](-[#9])(-[#17])(-[#35])(-[#53])-[#6]=[#8]
smarts_isomeric: [#16]-[Co](-[#9])(-[#17])(-[#35])(-[#53])-[#6]=[#8]
[Zr]:
smiles_non_kekule: [Zr]
smiles_kekule: [Zr]
inchi: InChI=1S/Zr
inchiKey: QCWXUUIWCKQGHC-UHFFFAOYSA-N
smarts: [Zr]
smarts_isomeric: [Zr]
smiles_kekule: [Zr]
inchi: InChI=1S/Zr
inchiKey: QCWXUUIWCKQGHC-UHFFFAOYSA-N
smarts: [Zr]
smarts_isomeric: [Zr]
biphenyl: A ring closure digit may be reused if desired.: c1ccccc1c1ccccc1
smiles_non_kekule: c1ccc(-c2ccccc2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
problem_type: 1/25 (loop 0/0)
Problem Template: _problem_search_smiles
Please pass input parameter 'search'.
For example:
search = "methane"
Answer:
None
Solution:
None
problem_type: 2/25 (loop 0/0)
Problem Template: _problem_draw_smiles
Draw the following smiles:
P
Note: Pass input smiles = 'YOUR SMILE CODE'
Answer:
P
Solution:
P
Code to draw smiles:
from rdkit import Chem
rdkit_molecule = Chem.MolFromSmiles('P')
if not rdkit_molecule is None:
display(rdkit_molecule)
pass
problem_type: 3/25 (loop 0/0)
Problem Template: _problem_draw_3d_from_smiles
Draw the following smiles:
N[C@H](C)C(=O)O
Note: Pass input smiles = 'YOUR SMILE CODE'
Answer:
N[C@H](C)C(=O)O
Solution:
N[C@H](C)C(=O)O
Code to draw smiles as 3d:
from xv.chemistry.helper import MoleculeVisualizationHelper
visual_helper = MoleculeVisualizationHelper()
visual_helper.mol_object_to_3d('N[C@H](C)C(=O)O')
problem_type: 4/25 (loop 0/0)
Problem Template: _problem_amino_acids
[15:16:31] WARNING: not removing hydrogen atom without neighbors
Write structure of amino acids molecules.
Answer:
structure of amino acids molecules:
alanine: C
arginine: CCCCNC(N)=N
asparagine: CCC(N)=O
aspartic acid: CC(O)=O
cysteine: CS
glutamic acid: CCC(O)=O
glutamine: CCC(N)=O
glycine: [H]
histidine: CC1=CNC=N1
isoleucine: C(CC)([H])C
leucine: CC(C)C
lysine: CCCCN
methionine: CCSC
phenylalanine: CC1=CC=CC=C1
proline: C2CCCN2
serine: CO
threonine: C(C)([H])O
tryptophan: CCC1=CNC2=C1C=CC=C2
tyrosine: CC1=CC=C(O)C=C1
valine: C(C)C
Solution:
structure of amino acids molecules:
alanine: C
smiles_non_kekule: C
smiles_kekule: C
inchi: InChI=1S/CH4/h1H4
inchiKey: VNWKTOKETHGBQD-UHFFFAOYSA-N
smarts: [#6]
smarts_isomeric: [#6]
smiles_kekule: C
inchi: InChI=1S/CH4/h1H4
inchiKey: VNWKTOKETHGBQD-UHFFFAOYSA-N
smarts: [#6]
smarts_isomeric: [#6]
arginine: CCCCNC(N)=N
smiles_non_kekule: CCCCNC(=N)N
smiles_kekule: CCCCNC(=N)N
inchi: InChI=1S/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)
inchiKey: CGWBIHLHAGNJCX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
smiles_kekule: CCCCNC(=N)N
inchi: InChI=1S/C5H13N3/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H4,6,7,8)
inchiKey: CGWBIHLHAGNJCX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7]
asparagine: CCC(N)=O
smiles_non_kekule: CCC(N)=O
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#7])=[#8]
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#7])=[#8]
aspartic acid: CC(O)=O
smiles_non_kekule: CC(=O)O
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6](-[#8])=[#8]
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6](-[#8])=[#8]
cysteine: CS
smiles_non_kekule: CS
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
glutamic acid: CCC(O)=O
smiles_non_kekule: CCC(=O)O
smiles_kekule: CCC(=O)O
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
inchiKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#8])=[#8]
smiles_kekule: CCC(=O)O
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
inchiKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#8])=[#8]
glutamine: CCC(N)=O
smiles_non_kekule: CCC(N)=O
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#7])=[#8]
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#7])=[#8]
glycine: [H]
smiles_non_kekule: [H]
smiles_kekule: [H]
inchi: InChI=1S/H
inchiKey: YZCKVEUIGOORGS-UHFFFAOYSA-N
smarts: [H]
smarts_isomeric: [H]
smiles_kekule: [H]
inchi: InChI=1S/H
inchiKey: YZCKVEUIGOORGS-UHFFFAOYSA-N
smarts: [H]
smarts_isomeric: [H]
histidine: CC1=CNC=N1
smiles_non_kekule: Cc1c[nH]cn1
smiles_kekule: CC1=CNC=N1
inchi: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smiles_kekule: CC1=CNC=N1
inchi: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
isoleucine: C(CC)([H])C
smiles_non_kekule: CCCC
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6H](-[#6]-[#6])-[#6]
smarts_isomeric: [#6H](-[#6]-[#6])-[#6]
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6H](-[#6]-[#6])-[#6]
smarts_isomeric: [#6H](-[#6]-[#6])-[#6]
leucine: CC(C)C
smiles_non_kekule: CC(C)C
smiles_kekule: CC(C)C
inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
inchiKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)C
inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
inchiKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]
lysine: CCCCN
smiles_non_kekule: CCCCN
smiles_kekule: CCCCN
inchi: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
inchiKey: HQABUPZFAYXKJW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]
smiles_kekule: CCCCN
inchi: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
inchiKey: HQABUPZFAYXKJW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]
methionine: CCSC
smiles_non_kekule: CCSC
smiles_kekule: CCSC
inchi: InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
inchiKey: WXEHBUMAEPOYKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]-[#6]
smarts_isomeric: [#6]-[#6]-[#16]-[#6]
smiles_kekule: CCSC
inchi: InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3
inchiKey: WXEHBUMAEPOYKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]-[#6]
smarts_isomeric: [#6]-[#6]-[#16]-[#6]
phenylalanine: CC1=CC=CC=C1
smiles_non_kekule: Cc1ccccc1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
proline: C2CCCN2
smiles_non_kekule: C1CCNC1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#7]-1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#7]-1
serine: CO
smiles_non_kekule: CO
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#6]-[#8]
smarts_isomeric: [#6]-[#8]
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#6]-[#8]
smarts_isomeric: [#6]-[#8]
threonine: C(C)([H])O
smiles_non_kekule: CCO
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6H](-[#6])-[#8]
smarts_isomeric: [#6H](-[#6])-[#8]
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6H](-[#6])-[#8]
smarts_isomeric: [#6H](-[#6])-[#8]
tryptophan: CCC1=CNC2=C1C=CC=C2
smiles_non_kekule: CCc1c[nH]c2ccccc12
smiles_kekule: CCC1=CNC2=C1C=CC=C2
inchi: InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3
inchiKey: GOVXKUCVZUROAN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CCC1=CNC2=C1C=CC=C2
inchi: InChI=1S/C10H11N/c1-2-8-7-11-10-6-4-3-5-9(8)10/h3-7,11H,2H2,1H3
inchiKey: GOVXKUCVZUROAN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
tyrosine: CC1=CC=C(O)C=C1
smiles_non_kekule: Cc1ccc(O)cc1
smiles_kekule: CC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
valine: C(C)C
smiles_non_kekule: CCC
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6](-[#6])-[#6]
smarts_isomeric: [#6](-[#6])-[#6]
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6](-[#6])-[#6]
smarts_isomeric: [#6](-[#6])-[#6]
problem_type: 5/25 (loop 0/0)
Problem Template: _problem_braf_kinase_inhibitors_for_cancer
Write structure of braf kinase inhibitors for cancer molecules.
Answer:
structure of braf kinase inhibitors for cancer molecules:
imidazole: C1=CN=CN1
pyrazole-1-ethanol: OCCN1N=CC=C1
acetonitrile: C#N
2-(tert-butyl)thiazole: CC(C)(C)C1=NC=CS1
pyridine: C1=CC=NC=C1
1-isopropyl-pyrazole: CC(C)N1N=CC=C1
isoindoline: C12=CC=CC=C1CNC2
pyrrolopyridine: C12=CC=CN=C1C=CN2
Solution:
structure of braf kinase inhibitors for cancer molecules:
imidazole: C1=CN=CN1
smiles_non_kekule: c1c[nH]cn1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
pyrazole-1-ethanol: OCCN1N=CC=C1
smiles_non_kekule: OCCn1cccn1
smiles_kekule: OCCN1C=CC=N1
inchi: InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
inchiKey: DXFBKDSQMUFYLD-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smiles_kekule: OCCN1C=CC=N1
inchi: InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
inchiKey: DXFBKDSQMUFYLD-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1:[#7]:[#6]:[#6]:[#6]:1
acetonitrile: C#N
smiles_non_kekule: C#N
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
2-(tert-butyl)thiazole: CC(C)(C)C1=NC=CS1
smiles_non_kekule: CC(C)(C)c1nccs1
smiles_kekule: CC(C)(C)C1=NC=CS1
inchi: InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3
inchiKey: DQAIZGWCKXJRSP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smiles_kekule: CC(C)(C)C1=NC=CS1
inchi: InChI=1S/C7H11NS/c1-7(2,3)6-8-4-5-9-6/h4-5H,1-3H3
inchiKey: DQAIZGWCKXJRSP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6]1:[#7]:[#6]:[#6]:[#16]:1
pyridine: C1=CC=NC=C1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
1-isopropyl-pyrazole: CC(C)N1N=CC=C1
smiles_non_kekule: CC(C)n1cccn1
smiles_kekule: CC(C)N1C=CC=N1
inchi: InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3
inchiKey: ANMVTDVBEDVFRB-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(C)N1C=CC=N1
inchi: InChI=1S/C6H10N2/c1-6(2)8-5-3-4-7-8/h3-6H,1-2H3
inchiKey: ANMVTDVBEDVFRB-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#7]1:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#7]1:[#7]:[#6]:[#6]:[#6]:1
isoindoline: C12=CC=CC=C1CNC2
smiles_non_kekule: c1ccc2c(c1)CNC2
smiles_kekule: C1=CC=C2CNCC2=C1
inchi: InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
inchiKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-2
smiles_kekule: C1=CC=C2CNCC2=C1
inchi: InChI=1S/C8H9N/c1-2-4-8-6-9-5-7(8)3-1/h1-4,9H,5-6H2
inchiKey: GWVMLCQWXVFZCN-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-2
pyrrolopyridine: C12=CC=CN=C1C=CN2
smiles_non_kekule: c1cnc2cc[nH]c2c1
smiles_kekule: C1=CN=C2C=CNC2=C1
inchi: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
inchiKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#7]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#7]:[#6]:1:[#6]:[#6]:[#7H]:2
smiles_kekule: C1=CN=C2C=CNC2=C1
inchi: InChI=1S/C7H6N2/c1-2-6-7(8-4-1)3-5-9-6/h1-5,9H
inchiKey: XWIYUCRMWCHYJR-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#7]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#7]:[#6]:1:[#6]:[#6]:[#7H]:2
problem_type: 6/25 (loop 0/0)
[15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Charges were rearranged [15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Omitted undefined stereo [15:16:38] WARNING: Omitted undefined stereo
Problem Template: _problem_chemical_adsorption_on_montmorillonite_clays
Write structure of chemical adsorption on montmorillonite clays molecules.
Answer:
structure of chemical adsorption on montmorillonite clays molecules:
3,3′,4,4′,5-pentachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
3,4,3′,4′-tetrachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
2,2′,4,4′,5,5′-hexachlorobiphenyl: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
bisphenol A: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
2,3,3′,4,4′,5′-hexachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
2,2′,4,4′,6,6′-hexachlorobiphenyl: C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
2,2′,4,4′,5,6′-hexachlorobiphenyl: C1=CC=C(C(=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
lindane: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
naphthalene: C1=CC=C2C=CC=CC2=C1
benz[e]acephenanthrylene: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
dieldrin: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
linuron: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
trifluralin: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
toluene: CC1=CC=CC=C1
benzene: C1=CC=CC=C1
bisphenol S: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
bisphenol F: c1cc(ccc1Cc2ccc(cc2)O)O
benzo[a]pyrene: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
2,4-dichlorophenoxyacetic acid: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
clofenotane (DDT): C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
pyrene: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
deoxynivalenol (vomitoxin): CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
glyphosate: C(C(=O)O)NCP(=O)(O)O
fumonisin-B1: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
aflatoxin-B1: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
2,4,6-trichlorophenol: C1=C(C=C(C(=C1Cl)O)Cl)Cl
diazinon: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
paraquat: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
phenol: C1=CC=C(C=C1)O
aminomethylphosphonic acid: C(N)P(=O)(O)O
chlorpyriphos: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
xearalenone: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
aldicarb: CC(C)(C=NOC(=O)NC)SC
Solution:
structure of chemical adsorption on montmorillonite clays molecules:
3,3′,4,4′,5-pentachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C(=C2)Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1Cl
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C(Cl)=C2)C=C1
inchi: InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
inchiKey: REHONNLQRWTIFF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C(Cl)=C2)C=C1
inchi: InChI=1S/C12H5Cl5/c13-8-2-1-6(3-9(8)14)7-4-10(15)12(17)11(16)5-7/h1-5H
inchiKey: REHONNLQRWTIFF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#17])-[#17])-[#17])-[#17])-[#17]
3,4,3′,4′-tetrachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl
smiles_non_kekule: Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C=C2)C=C1
inchi: InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
inchiKey: UQMGJOKDKOLIDP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C=C2)C=C1
inchi: InChI=1S/C12H6Cl4/c13-9-3-1-7(5-11(9)15)8-2-4-10(14)12(16)6-8/h1-6H
inchiKey: UQMGJOKDKOLIDP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#17])-[#17]
2,2′,4,4′,5,5′-hexachlorobiphenyl: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl
smiles_non_kekule: Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C=C2Cl)C(Cl)=C1
inchi: InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
inchiKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6](:[#6]:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6](:[#6]:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C=C2Cl)C(Cl)=C1
inchi: InChI=1S/C12H4Cl6/c13-7-3-11(17)9(15)1-5(7)6-2-10(16)12(18)4-8(6)14/h1-4H
inchiKey: MVWHGTYKUMDIHL-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6](:[#6]:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6](:[#6]:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
bisphenol A: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
smiles_non_kekule: CC(C)(c1ccc(O)cc1)c1ccc(O)cc1
smiles_kekule: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
inchi: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
inchiKey: IISBACLAFKSPIT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: CC(C)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
inchi: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
inchiKey: IISBACLAFKSPIT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
2,3,3′,4,4′,5′-hexachlorobiphenyl: C1=CC(=C(C=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C(Cl)=C2Cl)C=C1
inchi: InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H
inchiKey: LCXMEXLGMKFLQO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=C(Cl)C=C(C2=CC(Cl)=C(Cl)C(Cl)=C2Cl)C=C1
inchi: InChI=1S/C12H4Cl6/c13-7-2-1-5(3-8(7)14)6-4-9(15)11(17)12(18)10(6)16/h1-4H
inchiKey: LCXMEXLGMKFLQO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
2,2′,4,4′,6,6′-hexachlorobiphenyl: C1=C(C=C(C(=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)c(Cl)c1
smiles_kekule: ClC1=CC(Cl)=C(C2=CC(Cl)=C(Cl)C=C2Cl)C(Cl)=C1
inchi: InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H
inchiKey: QXZHEJWDLVUFFB-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=CC(Cl)=C(C2=CC(Cl)=C(Cl)C=C2Cl)C(Cl)=C1
inchi: InChI=1S/C12H4Cl6/c13-5-1-10(17)12(11(18)2-5)6-3-8(15)9(16)4-7(6)14/h1-4H
inchiKey: QXZHEJWDLVUFFB-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17]
2,2′,4,4′,5,6′-hexachlorobiphenyl: C1=CC=C(C(=C1)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: Clc1ccccc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
smiles_kekule: ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
inchi: InChI=1S/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
inchiKey: RUEIBQJFGMERJD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=CC=CC=C1C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl
inchi: InChI=1S/C12H4Cl6/c13-6-4-2-1-3-5(6)7-8(14)10(16)12(18)11(17)9(7)15/h1-4H
inchiKey: RUEIBQJFGMERJD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
lindane: C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
smiles_kekule: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
inchi: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
inchiKey: JLYXXMFPNIAWKQ-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#6](-[#6](-[#6](-[#6]-1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1(-[#6](-[#6](-[#6](-[#6](-[#6]-1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
inchi: InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
inchiKey: JLYXXMFPNIAWKQ-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#6](-[#6](-[#6](-[#6]-1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1(-[#6](-[#6](-[#6](-[#6](-[#6]-1-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
naphthalene: C1=CC=C2C=CC=CC2=C1
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
benz[e]acephenanthrylene: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1
smiles_non_kekule: c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13
smiles_kekule: C1=CC=C2C(=C1)C1=CC=CC3=C1C2=CC1=CC=CC=C13
inchi: InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
inchiKey: FTOVXSOBNPWTSH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:[#6]:3)-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]:4:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:[#6]:3)-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]:4:[#6]:[#6]:2:[#6]:1
smiles_kekule: C1=CC=C2C(=C1)C1=CC=CC3=C1C2=CC1=CC=CC=C13
inchi: InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
inchiKey: FTOVXSOBNPWTSH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:[#6]:3)-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]:4:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:[#6]:3)-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3-[#6]:4:[#6]:[#6]:2:[#6]:1
dieldrin: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl
smiles_non_kekule: ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
smiles_kekule: ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
inchi: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
inchiKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]3-[#6](-[#6]-1-[#6]1-[#6]-2-[#8]-1)-[#6]1(-[#6](=[#6](-[#6]-3(-[#6]-1(-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1-[#6]2-[#6]3-[#6](-[#6]-1-[#6]1-[#6]-2-[#8]-1)-[#6]1(-[#6](=[#6](-[#6]-3(-[#6]-1(-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smiles_kekule: ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl
inchi: InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2
inchiKey: DFBKLUNHFCTMDC-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]3-[#6](-[#6]-1-[#6]1-[#6]-2-[#8]-1)-[#6]1(-[#6](=[#6](-[#6]-3(-[#6]-1(-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1-[#6]2-[#6]3-[#6](-[#6]-1-[#6]1-[#6]-2-[#8]-1)-[#6]1(-[#6](=[#6](-[#6]-3(-[#6]-1(-[#17])-[#17])-[#17])-[#17])-[#17])-[#17]
linuron: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC
smiles_non_kekule: CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1
smiles_kekule: CON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
inchi: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
inchiKey: XKJMBINCVNINCA-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#8]-[#6]
smarts_isomeric: [#6]-[#7](-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#8]-[#6]
smiles_kekule: CON(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1
inchi: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
inchiKey: XKJMBINCVNINCA-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#8]-[#6]
smarts_isomeric: [#6]-[#7](-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17])-[#8]-[#6]
trifluralin: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
smiles_non_kekule: CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
smiles_kekule: CCCN(CCC)C1=C([N+](=O)[O-])C=C(C(F)(F)F)C=C1[N+](=O)[O-]
inchi: InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
inchiKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#7+](=[#8])-[#8-])-[#6](-[#9])(-[#9])-[#9])-[#7+](=[#8])-[#8-]
smarts_isomeric: [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#7+](=[#8])-[#8-])-[#6](-[#9])(-[#9])-[#9])-[#7+](=[#8])-[#8-]
smiles_kekule: CCCN(CCC)C1=C([N+](=O)[O-])C=C(C(F)(F)F)C=C1[N+](=O)[O-]
inchi: InChI=1S/C13H16F3N3O4/c1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h7-8H,3-6H2,1-2H3
inchiKey: ZSDSQXJSNMTJDA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#7+](=[#8])-[#8-])-[#6](-[#9])(-[#9])-[#9])-[#7+](=[#8])-[#8-]
smarts_isomeric: [#6]-[#6]-[#6]-[#7](-[#6]-[#6]-[#6])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#7+](=[#8])-[#8-])-[#6](-[#9])(-[#9])-[#9])-[#7+](=[#8])-[#8-]
toluene: CC1=CC=CC=C1
smiles_non_kekule: Cc1ccccc1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzene: C1=CC=CC=C1
smiles_non_kekule: c1ccccc1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
bisphenol S: C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
smiles_non_kekule: O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1
smiles_kekule: O=S(=O)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
inchi: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
inchiKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: O=S(=O)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1
inchi: InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
inchiKey: VPWNQTHUCYMVMZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#8])-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
bisphenol F: c1cc(ccc1Cc2ccc(cc2)O)O
smiles_non_kekule: Oc1ccc(Cc2ccc(O)cc2)cc1
smiles_kekule: OC1=CC=C(CC2=CC=C(O)C=C2)C=C1
inchi: InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
inchiKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8]
smiles_kekule: OC1=CC=C(CC2=CC=C(O)C=C2)C=C1
inchi: InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
inchiKey: PXKLMJQFEQBVLD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#8]
benzo[a]pyrene: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3
smiles_non_kekule: c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
smiles_kekule: C1=CC=C2C(=C1)C=C1C=CC3=C4C(=CC=C3)C=CC2=C14
inchi: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
inchiKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:2:[#6]:1):[#6]:[#6]:[#6]1:[#6]:4:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:3
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:2:[#6]:1):[#6]:[#6]:[#6]1:[#6]:4:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:3
smiles_kekule: C1=CC=C2C(=C1)C=C1C=CC3=C4C(=CC=C3)C=CC2=C14
inchi: InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
inchiKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:2:[#6]:1):[#6]:[#6]:[#6]1:[#6]:4:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:3
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]3:[#6]4:[#6](:[#6]:[#6]:2:[#6]:1):[#6]:[#6]:[#6]1:[#6]:4:[#6](:[#6]:[#6]:[#6]:1):[#6]:[#6]:3
2,4-dichlorophenoxyacetic acid: C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
smiles_non_kekule: O=C(O)COc1ccc(Cl)cc1Cl
smiles_kekule: O=C(O)COC1=C(Cl)C=C(Cl)C=C1
inchi: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
inchiKey: OVSKIKFHRZPJSS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#8]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#8]-[#6]-[#6](=[#8])-[#8]
smiles_kekule: O=C(O)COC1=C(Cl)C=C(Cl)C=C1
inchi: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)
inchiKey: OVSKIKFHRZPJSS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#8]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#8]-[#6]-[#6](=[#8])-[#8]
clofenotane (DDT): C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl
smiles_non_kekule: Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
smiles_kekule: ClC1=CC=C(C(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl)C=C1
inchi: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
inchiKey: YVGGHNCTFXOJCH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](-[#17])(-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](-[#17])(-[#17])-[#17])-[#17]
smiles_kekule: ClC1=CC=C(C(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl)C=C1
inchi: InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H
inchiKey: YVGGHNCTFXOJCH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](-[#17])(-[#17])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](-[#17])(-[#17])-[#17])-[#17]
pyrene: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
smiles_non_kekule: c1cc2ccc3cccc4ccc(c1)c2c34
smiles_kekule: C1=CC2=C3C(=C1)C=CC1=CC=CC(=C13)C=C2
inchi: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
inchiKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]3:[#6](:[#6]:1):[#6]:[#6]:[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:3:1):[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]3:[#6](:[#6]:1):[#6]:[#6]:[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:3:1):[#6]:[#6]:2
smiles_kekule: C1=CC2=C3C(=C1)C=CC1=CC=CC(=C13)C=C2
inchi: InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H
inchiKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]3:[#6](:[#6]:1):[#6]:[#6]:[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:3:1):[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]3:[#6](:[#6]:1):[#6]:[#6]:[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:3:1):[#6]:[#6]:2
deoxynivalenol (vomitoxin): CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
smiles_non_kekule: CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O
smiles_kekule: CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O
inchi: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
inchiKey: LINOMUASTDIRTM-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6]2-[#6](-[#6](-[#6]-1=[#8])-[#8])(-[#6]1(-[#6]-[#6](-[#6](-[#6]-13-[#6]-[#8]-3)-[#8]-2)-[#8])-[#6])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6]2-[#6](-[#6](-[#6]-1=[#8])-[#8])(-[#6]1(-[#6]-[#6](-[#6](-[#6]-13-[#6]-[#8]-3)-[#8]-2)-[#8])-[#6])-[#6]-[#8]
smiles_kekule: CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O
inchi: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
inchiKey: LINOMUASTDIRTM-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6]2-[#6](-[#6](-[#6]-1=[#8])-[#8])(-[#6]1(-[#6]-[#6](-[#6](-[#6]-13-[#6]-[#8]-3)-[#8]-2)-[#8])-[#6])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6]2-[#6](-[#6](-[#6]-1=[#8])-[#8])(-[#6]1(-[#6]-[#6](-[#6](-[#6]-13-[#6]-[#8]-3)-[#8]-2)-[#8])-[#6])-[#6]-[#8]
glyphosate: C(C(=O)O)NCP(=O)(O)O
smiles_non_kekule: O=C(O)CNCP(=O)(O)O
smiles_kekule: O=C(O)CNCP(=O)(O)O
inchi: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
inchiKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
smarts: [#6](-[#6](=[#8])-[#8])-[#7]-[#6]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#6](=[#8])-[#8])-[#7]-[#6]-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: O=C(O)CNCP(=O)(O)O
inchi: InChI=1S/C3H8NO5P/c5-3(6)1-4-2-10(7,8)9/h4H,1-2H2,(H,5,6)(H2,7,8,9)
inchiKey: XDDAORKBJWWYJS-UHFFFAOYSA-N
smarts: [#6](-[#6](=[#8])-[#8])-[#7]-[#6]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#6](=[#8])-[#8])-[#7]-[#6]-[#15](=[#8])(-[#8])-[#8]
fumonisin-B1: CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
smiles_non_kekule: CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
smiles_kekule: CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
inchi: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)
inchiKey: UVBUBMSSQKOIBE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](-[#6](-[#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#6](-[#6])-[#7])-[#8])-[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](-[#6](-[#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#6](-[#6])-[#7])-[#8])-[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8]
smiles_kekule: CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
inchi: InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)
inchiKey: UVBUBMSSQKOIBE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](-[#6](-[#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#6](-[#6])-[#7])-[#8])-[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](-[#6])-[#6](-[#6](-[#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6]-[#6]-[#6]-[#6](-[#6]-[#6](-[#6](-[#6])-[#7])-[#8])-[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#8]-[#6](=[#8])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8]
aflatoxin-B1: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
smiles_non_kekule: COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2
smiles_kekule: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C(=C1)OC1OC=CC21
inchi: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
inchiKey: OQIQSTLJSLGHID-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6](=[#8])-[#6]-[#6]-3):[#6](=[#8]):[#8]:[#6]:2:[#6]2-[#6]3-[#6]=[#6]-[#8]-[#6]-3-[#8]-[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6](=[#8])-[#6]-[#6]-3):[#6](=[#8]):[#8]:[#6]:2:[#6]2-[#6]3-[#6]=[#6]-[#8]-[#6]-3-[#8]-[#6]:2:[#6]:1
smiles_kekule: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C2C(=C1)OC1OC=CC21
inchi: InChI=1S/C17H12O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h4-6,8,17H,2-3H2,1H3
inchiKey: OQIQSTLJSLGHID-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6](=[#8])-[#6]-[#6]-3):[#6](=[#8]):[#8]:[#6]:2:[#6]2-[#6]3-[#6]=[#6]-[#8]-[#6]-3-[#8]-[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6](=[#8])-[#6]-[#6]-3):[#6](=[#8]):[#8]:[#6]:2:[#6]2-[#6]3-[#6]=[#6]-[#8]-[#6]-3-[#8]-[#6]:2:[#6]:1
2,4,6-trichlorophenol: C1=C(C=C(C(=C1Cl)O)Cl)Cl
smiles_non_kekule: Oc1c(Cl)cc(Cl)cc1Cl
smiles_kekule: OC1=C(Cl)C=C(Cl)C=C1Cl
inchi: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
inchiKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#8])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#8])-[#17])-[#17]
smiles_kekule: OC1=C(Cl)C=C(Cl)C=C1Cl
inchi: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
inchiKey: LINPIYWFGCPVIE-UHFFFAOYSA-N
smarts: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#8])-[#17])-[#17]
smarts_isomeric: [#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1-[#17])-[#8])-[#17])-[#17]
diazinon: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
smiles_non_kekule: CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1
smiles_kekule: CCOP(=S)(OCC)OC1=NC(C(C)C)=NC(C)=C1
inchi: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
inchiKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#7]:[#6](:[#6]:1)-[#6])-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#7]:[#6](:[#6]:1)-[#6])-[#6](-[#6])-[#6]
smiles_kekule: CCOP(=S)(OCC)OC1=NC(C(C)C)=NC(C)=C1
inchi: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3
inchiKey: FHIVAFMUCKRCQO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#7]:[#6](:[#6]:1)-[#6])-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#7]:[#6](:[#6]:1)-[#6])-[#6](-[#6])-[#6]
paraquat: C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
smiles_non_kekule: C[n+]1ccc(-c2cc[n+](C)cc2)cc1
smiles_kekule: C[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1
inchi: InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
inchiKey: INFDPOAKFNIJBF-UHFFFAOYSA-N
smarts: [#6]-[#7+]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#7+](:[#6]:[#6]:1)-[#6]
smarts_isomeric: [#6]-[#7+]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#7+](:[#6]:[#6]:1)-[#6]
smiles_kekule: C[N+]1=CC=C(C2=CC=[N+](C)C=C2)C=C1
inchi: InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
inchiKey: INFDPOAKFNIJBF-UHFFFAOYSA-N
smarts: [#6]-[#7+]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#7+](:[#6]:[#6]:1)-[#6]
smarts_isomeric: [#6]-[#7+]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#7+](:[#6]:[#6]:1)-[#6]
phenol: C1=CC=C(C=C1)O
smiles_non_kekule: Oc1ccccc1
smiles_kekule: OC1=CC=CC=C1
inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: OC1=CC=CC=C1
inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]
aminomethylphosphonic acid: C(N)P(=O)(O)O
smiles_non_kekule: NCP(=O)(O)O
smiles_kekule: NCP(=O)(O)O
inchi: InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
inchiKey: MGRVRXRGTBOSHW-UHFFFAOYSA-N
smarts: [#6](-[#7])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#7])-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: NCP(=O)(O)O
inchi: InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
inchiKey: MGRVRXRGTBOSHW-UHFFFAOYSA-N
smarts: [#6](-[#7])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#7])-[#15](=[#8])(-[#8])-[#8]
chlorpyriphos: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl
smiles_non_kekule: CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
smiles_kekule: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
inchi: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
inchiKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smarts_isomeric: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smiles_kekule: CCOP(=S)(OCC)OC1=NC(Cl)=C(Cl)C=C1Cl
inchi: InChI=1S/C9H11Cl3NO3PS/c1-3-14-17(18,15-4-2)16-9-7(11)5-6(10)8(12)13-9/h5H,3-4H2,1-2H3
inchiKey: SBPBAQFWLVIOKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
smarts_isomeric: [#6]-[#6]-[#8]-[#15](=[#16])(-[#8]-[#6]-[#6])-[#8]-[#6]1:[#7]:[#6](:[#6](:[#6]:[#6]:1-[#17])-[#17])-[#17]
xearalenone: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
smiles_non_kekule: CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1
smiles_kekule: CC1CCCC(=O)CCCC=CC2=C(C(=O)O1)C(O)=CC(O)=C2
inchi: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
inchiKey: MBMQEIFVQACCCH-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]2:[#6](:[#6](:[#6]:[#6](:[#6]:2)-[#8])-[#8])-[#6](=[#8])-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]2:[#6](:[#6](:[#6]:[#6](:[#6]:2)-[#8])-[#8])-[#6](=[#8])-[#8]-1
smiles_kekule: CC1CCCC(=O)CCCC=CC2=C(C(=O)O1)C(O)=CC(O)=C2
inchi: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
inchiKey: MBMQEIFVQACCCH-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]2:[#6](:[#6](:[#6]:[#6](:[#6]:2)-[#8])-[#8])-[#6](=[#8])-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]2:[#6](:[#6](:[#6]:[#6](:[#6]:2)-[#8])-[#8])-[#6](=[#8])-[#8]-1
aldicarb: CC(C)(C=NOC(=O)NC)SC
smiles_non_kekule: CNC(=O)ON=CC(C)(C)SC
smiles_kekule: CNC(=O)ON=CC(C)(C)SC
inchi: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
inchiKey: QGLZXHRNAYXIBU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]=[#7]-[#8]-[#6](=[#8])-[#7]-[#6])-[#16]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]=[#7]-[#8]-[#6](=[#8])-[#7]-[#6])-[#16]-[#6]
smiles_kekule: CNC(=O)ON=CC(C)(C)SC
inchi: InChI=1S/C7H14N2O2S/c1-7(2,12-4)5-9-11-6(10)8-3/h5H,1-4H3,(H,8,10)
inchiKey: QGLZXHRNAYXIBU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]=[#7]-[#8]-[#6](=[#8])-[#7]-[#6])-[#16]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]=[#7]-[#8]-[#6](=[#8])-[#7]-[#6])-[#16]-[#6]
problem_type: 7/25 (loop 0/0)
Problem Template: _problem_common_amino_acid_protecting_groups
[15:16:45] WARNING: Charges were rearranged
Write structure of common amino acid protecting groups molecules.
Answer:
structure of common amino acid protecting groups molecules:
tert-butyloxycarbonyl: O=COC(C)(C)C
trityl: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
3,5-dimethoxyphenylisoproxycarbonyl: COC1=CC(C(C)(OC=O)C)=CC(OC)=C1
2-(4-biphenyl)isopropoxycarbonyl: CC(C)(OC=O)C(C=C1)=CC=C1C2=CC=CC=C2
2-nitrophenylsulfenyl: SC1=CC=CC=C1[N+]([O-])=O
Solution:
structure of common amino acid protecting groups molecules:
tert-butyloxycarbonyl: O=COC(C)(C)C
smiles_non_kekule: CC(C)(C)OC=O
smiles_kekule: CC(C)(C)OC=O
inchi: InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
inchiKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#8]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)OC=O
inchi: InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
inchiKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#8]-[#6](-[#6])(-[#6])-[#6]
trityl: C(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: c1ccc(C(c2ccccc2)c2ccccc2)cc1
smiles_kekule: C1=CC=C(C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
inchi: InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
inchiKey: AAAQKTZKLRYKHR-UHFFFAOYSA-N
smarts: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C(C2=CC=CC=C2)C2=CC=CC=C2)C=C1
inchi: InChI=1S/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19H
inchiKey: AAAQKTZKLRYKHR-UHFFFAOYSA-N
smarts: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
3,5-dimethoxyphenylisoproxycarbonyl: COC1=CC(C(C)(OC=O)C)=CC(OC)=C1
smiles_non_kekule: COc1cc(OC)cc(C(C)(C)OC=O)c1
smiles_kekule: COC1=CC(C(C)(C)OC=O)=CC(OC)=C1
inchi: InChI=1S/C12H16O4/c1-12(2,16-8-13)9-5-10(14-3)7-11(6-9)15-4/h5-8H,1-4H3
inchiKey: LROBWYQGENSLEK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smiles_kekule: COC1=CC(C(C)(C)OC=O)=CC(OC)=C1
inchi: InChI=1S/C12H16O4/c1-12(2,16-8-13)9-5-10(14-3)7-11(6-9)15-4/h5-8H,1-4H3
inchiKey: LROBWYQGENSLEK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
2-(4-biphenyl)isopropoxycarbonyl: CC(C)(OC=O)C(C=C1)=CC=C1C2=CC=CC=C2
smiles_non_kekule: CC(C)(OC=O)c1ccc(-c2ccccc2)cc1
smiles_kekule: CC(C)(OC=O)C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C16H16O2/c1-16(2,18-12-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3
inchiKey: VXLGMNUZTLZKHW-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(C)(OC=O)C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C16H16O2/c1-16(2,18-12-17)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-12H,1-2H3
inchiKey: VXLGMNUZTLZKHW-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])(-[#8]-[#6]=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
2-nitrophenylsulfenyl: SC1=CC=CC=C1[N+]([O-])=O
smiles_non_kekule: O=[N+]([O-])c1ccccc1S
smiles_kekule: O=[N+]([O-])C1=CC=CC=C1S
inchi: InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
inchiKey: JKIFPWHZEZQCQA-UHFFFAOYSA-N
smarts: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7+](-[#8-])=[#8]
smarts_isomeric: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7+](-[#8-])=[#8]
smiles_kekule: O=[N+]([O-])C1=CC=CC=C1S
inchi: InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
inchiKey: JKIFPWHZEZQCQA-UHFFFAOYSA-N
smarts: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7+](-[#8-])=[#8]
smarts_isomeric: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7+](-[#8-])=[#8]
problem_type: 8/25 (loop 0/0)
Problem Template: _problem_common_electrophilic_warheads_for_kinases
[15:16:47] SMILES Parse Error: syntax error while parsing: C/C=N/\/NC(OC(C)(C)C)=O [15:16:47] SMILES Parse Error: Failed parsing SMILES 'C/C=N/\/NC(OC(C)(C)C)=O' for input: 'C/C=N/\/NC(OC(C)(C)C)=O' [15:16:47] WARNING: Omitted undefined stereo [15:16:47] WARNING: Omitted undefined stereo [15:16:47] WARNING: Omitted undefined stereo
Write structure of common electrophilic warheads for kinases molecules.
Answer:
structure of common electrophilic warheads for kinases molecules:
methylacrylamide: CNC(C=C)=O
methyl acrylate: COC(C=C)=O
methyl propiolate: COC(C#C)=O
2-cyanoacrylamide: N#CC(C(N)=O)=C
n-methylmaleimide: CN1C(C=CC1=O)=O
n-ethylmaleimide: O=C(C=CC1=O)N1CC
crotonamide: C/C=C/C(N)=O
ethyl crotonate: C/C=C/C(OCC)=O
crotononitrile: C/C=C/C#N
methyl methylpropiolate: CC#CC(OC)=O
isothiocyanatomethane: CN=C=S
isothiocyanatoethane: CCN=C=S
prop-1-ene: CC=C
prop-1-yne: CC#C
acetonitrile: CC#N
n-methylchloroacetamide: CNC(CCl)=O
n-methyl-2-chloropropanamide: CNC(C(C)Cl)=O
n-methyl-2-bromopropanamide: CNC(C(C)Br)=O
bromoacetone: CC(CBr)=O
2-methyloxirane: CC1OC1
fluoromethane: CF
methylsulfane: CS
aldehyde: CC=O
Solution:
structure of common electrophilic warheads for kinases molecules:
methylacrylamide: CNC(C=C)=O
smiles_non_kekule: C=CC(=O)NC
smiles_kekule: C=CC(=O)NC
inchi: InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)
inchiKey: YPHQUSNPXDGUHL-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6]=[#6])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6]=[#6])=[#8]
smiles_kekule: C=CC(=O)NC
inchi: InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)
inchiKey: YPHQUSNPXDGUHL-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6]=[#6])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6]=[#6])=[#8]
methyl acrylate: COC(C=C)=O
smiles_non_kekule: C=CC(=O)OC
smiles_kekule: C=CC(=O)OC
inchi: InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
inchiKey: BAPJBEWLBFYGME-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](-[#6]=[#6])=[#8]
smarts_isomeric: [#6]-[#8]-[#6](-[#6]=[#6])=[#8]
smiles_kekule: C=CC(=O)OC
inchi: InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3
inchiKey: BAPJBEWLBFYGME-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](-[#6]=[#6])=[#8]
smarts_isomeric: [#6]-[#8]-[#6](-[#6]=[#6])=[#8]
methyl propiolate: COC(C#C)=O
smiles_non_kekule: C#CC(=O)OC
smiles_kekule: C#CC(=O)OC
inchi: InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
inchiKey: IMAKHNTVDGLIRY-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](-[#6]#[#6])=[#8]
smarts_isomeric: [#6]-[#8]-[#6](-[#6]#[#6])=[#8]
smiles_kekule: C#CC(=O)OC
inchi: InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3
inchiKey: IMAKHNTVDGLIRY-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](-[#6]#[#6])=[#8]
smarts_isomeric: [#6]-[#8]-[#6](-[#6]#[#6])=[#8]
2-cyanoacrylamide: N#CC(C(N)=O)=C
smiles_non_kekule: C=C(C#N)C(N)=O
smiles_kekule: C=C(C#N)C(N)=O
inchi: InChI=1S/C4H4N2O/c1-3(2-5)4(6)7/h1H2,(H2,6,7)
inchiKey: HGBFVOSZYVRIHY-UHFFFAOYSA-N
smarts: [#7]#[#6]-[#6](-[#6](-[#7])=[#8])=[#6]
smarts_isomeric: [#7]#[#6]-[#6](-[#6](-[#7])=[#8])=[#6]
smiles_kekule: C=C(C#N)C(N)=O
inchi: InChI=1S/C4H4N2O/c1-3(2-5)4(6)7/h1H2,(H2,6,7)
inchiKey: HGBFVOSZYVRIHY-UHFFFAOYSA-N
smarts: [#7]#[#6]-[#6](-[#6](-[#7])=[#8])=[#6]
smarts_isomeric: [#7]#[#6]-[#6](-[#6](-[#7])=[#8])=[#6]
n-methylmaleimide: CN1C(C=CC1=O)=O
smiles_non_kekule: CN1C(=O)C=CC1=O
smiles_kekule: CN1C(=O)C=CC1=O
inchi: InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3
inchiKey: SEEYREPSKCQBBF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]
smarts_isomeric: [#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]
smiles_kekule: CN1C(=O)C=CC1=O
inchi: InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h2-3H,1H3
inchiKey: SEEYREPSKCQBBF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]
smarts_isomeric: [#6]-[#7]1-[#6](-[#6]=[#6]-[#6]-1=[#8])=[#8]
n-ethylmaleimide: O=C(C=CC1=O)N1CC
smiles_non_kekule: CCN1C(=O)C=CC1=O
smiles_kekule: CCN1C(=O)C=CC1=O
inchi: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
inchiKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]
smiles_kekule: CCN1C(=O)C=CC1=O
inchi: InChI=1S/C6H7NO2/c1-2-7-5(8)3-4-6(7)9/h3-4H,2H2,1H3
inchiKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#7]-1-[#6]-[#6]
crotonamide: C/C=C/C(N)=O
smiles_non_kekule: C/C=C/C(N)=O
smiles_kekule: C/C=C/C(N)=O
inchi: InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
inchiKey: NQQRXZOPZBKCNF-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6](-[#7])=[#8]
smiles_kekule: C/C=C/C(N)=O
inchi: InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)/b3-2+
inchiKey: NQQRXZOPZBKCNF-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6](-[#7])=[#8]
ethyl crotonate: C/C=C/C(OCC)=O
smiles_non_kekule: C/C=C/C(=O)OCC
smiles_kekule: C/C=C/C(=O)OCC
inchi: InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
inchiKey: ZFDIRQKJPRINOQ-HWKANZROSA-N
smarts: [#6]-[#6]=[#6]-[#6](-[#8]-[#6]-[#6])=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6](-[#8]-[#6]-[#6])=[#8]
smiles_kekule: C/C=C/C(=O)OCC
inchi: InChI=1S/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+
inchiKey: ZFDIRQKJPRINOQ-HWKANZROSA-N
smarts: [#6]-[#6]=[#6]-[#6](-[#8]-[#6]-[#6])=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6](-[#8]-[#6]-[#6])=[#8]
crotononitrile: C/C=C/C#N
smiles_non_kekule: C/C=C/C#N
smiles_kekule: C/C=C/C#N
inchi: InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
inchiKey: NKKMVIVFRUYPLQ-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6]#[#7]
smarts_isomeric: [#6]/[#6]=[#6]/[#6]#[#7]
smiles_kekule: C/C=C/C#N
inchi: InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+
inchiKey: NKKMVIVFRUYPLQ-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6]#[#7]
smarts_isomeric: [#6]/[#6]=[#6]/[#6]#[#7]
methyl methylpropiolate: CC#CC(OC)=O
smiles_non_kekule: CC#CC(=O)OC
smiles_kekule: CC#CC(=O)OC
inchi: InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
inchiKey: UJQCANQILFWSDJ-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6]#[#6]-[#6](-[#8]-[#6])=[#8]
smiles_kekule: CC#CC(=O)OC
inchi: InChI=1S/C5H6O2/c1-3-4-5(6)7-2/h1-2H3
inchiKey: UJQCANQILFWSDJ-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6]#[#6]-[#6](-[#8]-[#6])=[#8]
isothiocyanatomethane: CN=C=S
smiles_non_kekule: CN=C=S
smiles_kekule: CN=C=S
inchi: InChI=1S/C2H3NS/c1-3-2-4/h1H3
inchiKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N
smarts: [#6]-[#7]=[#6]=[#16]
smarts_isomeric: [#6]-[#7]=[#6]=[#16]
smiles_kekule: CN=C=S
inchi: InChI=1S/C2H3NS/c1-3-2-4/h1H3
inchiKey: LGDSHSYDSCRFAB-UHFFFAOYSA-N
smarts: [#6]-[#7]=[#6]=[#16]
smarts_isomeric: [#6]-[#7]=[#6]=[#16]
isothiocyanatoethane: CCN=C=S
smiles_non_kekule: CCN=C=S
smiles_kekule: CCN=C=S
inchi: InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
inchiKey: HBNYJWAFDZLWRS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]=[#6]=[#16]
smarts_isomeric: [#6]-[#6]-[#7]=[#6]=[#16]
smiles_kekule: CCN=C=S
inchi: InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3
inchiKey: HBNYJWAFDZLWRS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]=[#6]=[#16]
smarts_isomeric: [#6]-[#6]-[#7]=[#6]=[#16]
prop-1-ene: CC=C
smiles_non_kekule: C=CC
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
prop-1-yne: CC#C
smiles_non_kekule: C#CC
smiles_kekule: C#CC
inchi: InChI=1S/C3H4/c1-3-2/h1H,2H3
inchiKey: MWWATHDPGQKSAR-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]#[#6]
smiles_kekule: C#CC
inchi: InChI=1S/C3H4/c1-3-2/h1H,2H3
inchiKey: MWWATHDPGQKSAR-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]#[#6]
acetonitrile: CC#N
smiles_non_kekule: CC#N
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
n-methylchloroacetamide: CNC(CCl)=O
smiles_non_kekule: CNC(=O)CCl
smiles_kekule: CNC(=O)CCl
inchi: InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
inchiKey: HOZLOOPIXHWKCI-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6]-[#17])=[#8]
smiles_kekule: CNC(=O)CCl
inchi: InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
inchiKey: HOZLOOPIXHWKCI-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6]-[#17])=[#8]
n-methyl-2-chloropropanamide: CNC(C(C)Cl)=O
smiles_non_kekule: CNC(=O)C(C)Cl
smiles_kekule: CNC(=O)C(C)Cl
inchi: InChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
inchiKey: NKUQJMNRULPRAM-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6](-[#6])-[#17])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6](-[#6])-[#17])=[#8]
smiles_kekule: CNC(=O)C(C)Cl
inchi: InChI=1S/C4H8ClNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
inchiKey: NKUQJMNRULPRAM-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6](-[#6])-[#17])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6](-[#6])-[#17])=[#8]
n-methyl-2-bromopropanamide: CNC(C(C)Br)=O
smiles_non_kekule: CNC(=O)C(C)Br
smiles_kekule: CNC(=O)C(C)Br
inchi: InChI=1S/C4H8BrNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
inchiKey: ALSQAGFRBPHNIQ-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6](-[#6])-[#35])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6](-[#6])-[#35])=[#8]
smiles_kekule: CNC(=O)C(C)Br
inchi: InChI=1S/C4H8BrNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)
inchiKey: ALSQAGFRBPHNIQ-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6](-[#6])-[#35])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6](-[#6])-[#35])=[#8]
bromoacetone: CC(CBr)=O
smiles_non_kekule: CC(=O)CBr
smiles_kekule: CC(=O)CBr
inchi: InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
inchiKey: VQFAIAKCILWQPZ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#35])=[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#35])=[#8]
smiles_kekule: CC(=O)CBr
inchi: InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3
inchiKey: VQFAIAKCILWQPZ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#35])=[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#35])=[#8]
2-methyloxirane: CC1OC1
smiles_non_kekule: CC1CO1
smiles_kekule: CC1CO1
inchi: InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
inchiKey: GOOHAUXETOMSMM-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#8]-[#6]-1
smiles_kekule: CC1CO1
inchi: InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3
inchiKey: GOOHAUXETOMSMM-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#8]-[#6]-1
fluoromethane: CF
smiles_non_kekule: CF
smiles_kekule: CF
inchi: InChI=1S/CH3F/c1-2/h1H3
inchiKey: NBVXSUQYWXRMNV-UHFFFAOYSA-N
smarts: [#6]-[#9]
smarts_isomeric: [#6]-[#9]
smiles_kekule: CF
inchi: InChI=1S/CH3F/c1-2/h1H3
inchiKey: NBVXSUQYWXRMNV-UHFFFAOYSA-N
smarts: [#6]-[#9]
smarts_isomeric: [#6]-[#9]
methylsulfane: CS
smiles_non_kekule: CS
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
aldehyde: CC=O
smiles_non_kekule: CC=O
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]=[#8]
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]=[#8]
problem_type: 9/25 (loop 0/0)
Problem Template: _problem_common_heterocyclic_rings_phase_2
Write structure of common heterocyclic rings phase 2 molecules.
Answer:
structure of common heterocyclic rings phase 2 molecules:
pyridine: C1=CC=NC=C1
indole: C12=CC=CC=C1C=CN2
imidazole: C1=CN=CN1
thiazol-2-amine: NC1=NC=CS1
tetrazole: C1=NN=NN1
1,2,4-triazole: C1=NC=NN1
thiophene: C1=CC=CS1
cytosine: O=C1N=C(N)C=CN1
adenine: NC1=NC=NC2=C1N=CN2
5-methylindole: CC1=CC=C2C(C=CN2)=C1
isocaffeine: O=C(N1C)NC2=C(N=CN2)C1=O
tetrazolethiol: SN1N=NN=C1
3-methylisoxazole: C1=CC=NO1
1-methylimidazole: CN1C=NC=C1
2-methylimidazole: CC1=NC=CN1
guanine: NC(N1)=NC2=C(N=CN2)C1=O
quinoline: C12=CC=CC=C1N=CC=C2
furan: C1=CC=CO1
tosufloxacin: NC1=C(F)C=C2C(NC=C(C(O)=O)C2=O)=N1
Solution:
structure of common heterocyclic rings phase 2 molecules:
pyridine: C1=CC=NC=C1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
indole: C12=CC=CC=C1C=CN2
smiles_non_kekule: c1ccc2[nH]ccc2c1
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
imidazole: C1=CN=CN1
smiles_non_kekule: c1c[nH]cn1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7H]:1
thiazol-2-amine: NC1=NC=CS1
smiles_non_kekule: Nc1nccs1
smiles_kekule: NC1=NC=CS1
inchi: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
inchiKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smiles_kekule: NC1=NC=CS1
inchi: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
inchiKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
tetrazole: C1=NN=NN1
smiles_non_kekule: c1nnn[nH]1
smiles_kekule: C1=NN=NN1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smiles_kekule: C1=NN=NN1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
1,2,4-triazole: C1=NC=NN1
smiles_non_kekule: c1nc[nH]n1
smiles_kekule: C1=NNC=N1
inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
inchiKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#7]:[#7H]:1
smiles_kekule: C1=NNC=N1
inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
inchiKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#7]:[#7H]:1
thiophene: C1=CC=CS1
smiles_non_kekule: c1ccsc1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
cytosine: O=C1N=C(N)C=CN1
smiles_non_kekule: Nc1cc[nH]c(=O)n1
smiles_kekule: NC1=NC(=O)NC=C1
inchi: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
inchiKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7]:[#6](-[#7]):[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7]:[#6](-[#7]):[#6]:[#6]:[#7H]:1
smiles_kekule: NC1=NC(=O)NC=C1
inchi: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
inchiKey: OPTASPLRGRRNAP-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7]:[#6](-[#7]):[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7]:[#6](-[#7]):[#6]:[#6]:[#7H]:1
adenine: NC1=NC=NC2=C1N=CN2
smiles_non_kekule: Nc1ncnc2[nH]cnc12
smiles_kekule: NC1=NC=NC2=C1N=CN2
inchi: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
inchiKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7H]:2
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7H]:2
smiles_kekule: NC1=NC=NC2=C1N=CN2
inchi: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)
inchiKey: GFFGJBXGBJISGV-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7H]:2
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#7]:[#6]2:[#6]:1:[#7]:[#6]:[#7H]:2
5-methylindole: CC1=CC=C2C(C=CN2)=C1
smiles_non_kekule: Cc1ccc2[nH]ccc2c1
smiles_kekule: CC1=CC=C2NC=CC2=C1
inchi: InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
inchiKey: YPKBCLZFIYBSHK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:[#6]:[#7H]:2):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:[#6]:[#7H]:2):[#6]:1
smiles_kekule: CC1=CC=C2NC=CC2=C1
inchi: InChI=1S/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H3
inchiKey: YPKBCLZFIYBSHK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:[#6]:[#7H]:2):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:[#6]:[#7H]:2):[#6]:1
isocaffeine: O=C(N1C)NC2=C(N=CN2)C1=O
smiles_non_kekule: Cn1c(=O)[nH]c2[nH]cnc2c1=O
smiles_kekule: CN1C(=O)NC2=C(N=CN2)C1=O
inchi: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
inchiKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]):[#6](:[#6]2:[#6](:[#7H]:1):[#7H]:[#6]:[#7]:2)=[#8]
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]):[#6](:[#6]2:[#6](:[#7H]:1):[#7H]:[#6]:[#7]:2)=[#8]
smiles_kekule: CN1C(=O)NC2=C(N=CN2)C1=O
inchi: InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
inchiKey: MVOYJPOZRLFTCP-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]):[#6](:[#6]2:[#6](:[#7H]:1):[#7H]:[#6]:[#7]:2)=[#8]
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]):[#6](:[#6]2:[#6](:[#7H]:1):[#7H]:[#6]:[#7]:2)=[#8]
tetrazolethiol: SN1N=NN=C1
smiles_non_kekule: Sn1cnnn1
smiles_kekule: SN1C=NN=N1
inchi: InChI=1S/CH2N4S/c6-5-1-2-3-4-5/h1,6H
inchiKey: DIGCWYGXBRVXIW-UHFFFAOYSA-N
smarts: [#16]-[#7]1:[#7]:[#7]:[#7]:[#6]:1
smarts_isomeric: [#16]-[#7]1:[#7]:[#7]:[#7]:[#6]:1
smiles_kekule: SN1C=NN=N1
inchi: InChI=1S/CH2N4S/c6-5-1-2-3-4-5/h1,6H
inchiKey: DIGCWYGXBRVXIW-UHFFFAOYSA-N
smarts: [#16]-[#7]1:[#7]:[#7]:[#7]:[#6]:1
smarts_isomeric: [#16]-[#7]1:[#7]:[#7]:[#7]:[#6]:1
3-methylisoxazole: C1=CC=NO1
smiles_non_kekule: c1cnoc1
smiles_kekule: C1=CON=C1
inchi: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
inchiKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smiles_kekule: C1=CON=C1
inchi: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
inchiKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#8]:1
1-methylimidazole: CN1C=NC=C1
smiles_non_kekule: Cn1ccnc1
smiles_kekule: CN1C=CN=C1
inchi: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
inchiKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: CN1C=CN=C1
inchi: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
inchiKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#7]:[#6]:[#6]:1
2-methylimidazole: CC1=NC=CN1
smiles_non_kekule: Cc1ncc[nH]1
smiles_kekule: CC1=NC=CN1
inchi: InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6]:[#7H]:1
smiles_kekule: CC1=NC=CN1
inchi: InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: LXBGSDVWAMZHDD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6]:[#7H]:1
guanine: NC(N1)=NC2=C(N=CN2)C1=O
smiles_non_kekule: Nc1nc2[nH]cnc2c(=O)[nH]1
smiles_kekule: NC1=NC2=C(N=CN2)C(=O)N1
inchi: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
inchiKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7H]:[#6](:[#6]2:[#6](:[#7]:1):[#7H]:[#6]:[#7]:2)=[#8]
smarts_isomeric: [#7]-[#6]1:[#7H]:[#6](:[#6]2:[#6](:[#7]:1):[#7H]:[#6]:[#7]:2)=[#8]
smiles_kekule: NC1=NC2=C(N=CN2)C(=O)N1
inchi: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)
inchiKey: UYTPUPDQBNUYGX-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7H]:[#6](:[#6]2:[#6](:[#7]:1):[#7H]:[#6]:[#7]:2)=[#8]
smarts_isomeric: [#7]-[#6]1:[#7H]:[#6](:[#6]2:[#6](:[#7]:1):[#7H]:[#6]:[#7]:2)=[#8]
quinoline: C12=CC=CC=C1N=CC=C2
smiles_non_kekule: c1ccc2ncccc2c1
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
furan: C1=CC=CO1
smiles_non_kekule: c1ccoc1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
tosufloxacin: NC1=C(F)C=C2C(NC=C(C(O)=O)C2=O)=N1
smiles_non_kekule: Nc1nc2[nH]cc(C(=O)O)c(=O)c2cc1F
smiles_kekule: NC1=C(F)C=C2C(=O)C(C(=O)O)=CNC2=N1
inchi: InChI=1S/C9H6FN3O3/c10-5-1-3-6(14)4(9(15)16)2-12-8(3)13-7(5)11/h1-2H,(H,15,16)(H3,11,12,13,14)
inchiKey: OJASIRGBHCFJPM-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6](-[#9]):[#6]:[#6]2:[#6](:[#7H]:[#6]:[#6](-[#6](-[#8])=[#8]):[#6]:2=[#8]):[#7]:1
smarts_isomeric: [#7]-[#6]1:[#6](-[#9]):[#6]:[#6]2:[#6](:[#7H]:[#6]:[#6](-[#6](-[#8])=[#8]):[#6]:2=[#8]):[#7]:1
smiles_kekule: NC1=C(F)C=C2C(=O)C(C(=O)O)=CNC2=N1
inchi: InChI=1S/C9H6FN3O3/c10-5-1-3-6(14)4(9(15)16)2-12-8(3)13-7(5)11/h1-2H,(H,15,16)(H3,11,12,13,14)
inchiKey: OJASIRGBHCFJPM-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6](-[#9]):[#6]:[#6]2:[#6](:[#7H]:[#6]:[#6](-[#6](-[#8])=[#8]):[#6]:2=[#8]):[#7]:1
smarts_isomeric: [#7]-[#6]1:[#6](-[#9]):[#6]:[#6]2:[#6](:[#7H]:[#6]:[#6](-[#6](-[#8])=[#8]):[#6]:2=[#8]):[#7]:1
problem_type: 10/25 (loop 0/0)
Problem Template: _problem_common_organic_solvents
[15:16:56] WARNING: Charges were rearranged
Write structure of common organic solvents molecules.
Answer:
structure of common organic solvents molecules:
acetic acid: CC(=O)O
acetone: CC(=O)C
acetonitrile: CC#N
benzene: C1=CC=CC=C1
tert-butyl alcohol: CC(C)(C)O
tert-butyl methyl ether: CC(C)(C)OC
butylated hydroxytoluene: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
chloroform: C(Cl)(Cl)Cl
18-crown-6: C1COCCOCCOCCOCCOCCO1
cyclohexane: C1CCCCC1
1,2-dichloroethane: C(CCl)Cl
dichloromethane: C(Cl)Cl
diethyl ether: CCOCC
diglyme: COCCOCCOC
1,2-dimethoxyethane: COCCOC
dimethylacetamide: CC(=O)N(C)C
dimethylformamide: CN(C)C=O
dimethyl sulfoxide: CS(=O)C
dioxane: C1COCCO1
ethanol: CCO
ethyl acetate: CCOC(=O)C
ethyl methyl ketone: CCC(=O)C
ethylene: C=C
ethylene glycol: C(CO)O
grease: C(C(F)(F)F)OCC(F)(F)F
n-hexane: CCCCCC
hexamethylbenzene: CC1=C(C(=C(C(=C1C)C)C)C)C
hexamethylphosphoramide: CN(C)P(=O)(N(C)C)N(C)C
hexamethyldisiloxane: O([Si](C)(C)C)[Si](C)(C)C
methanol: CO
nitromethane: C[N+](=O)[O-]
n-pentane: CCCCC
propylene: CC=C
2-propanol: CC(C)O
pyridine: C1=CC=NC=C1
pyrrole: C1=CNC=C1
pyrrolidine: C1CCNC1
silicon grease: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
tetrahydrofuran: C1CCOC1
toluene: CC1=CC=CC=C1
triethylamine: CCN(CC)CC
Solution:
structure of common organic solvents molecules:
acetic acid: CC(=O)O
smiles_non_kekule: CC(=O)O
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]
acetone: CC(=O)C
smiles_non_kekule: CC(C)=O
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]
acetonitrile: CC#N
smiles_non_kekule: CC#N
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
benzene: C1=CC=CC=C1
smiles_non_kekule: c1ccccc1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
tert-butyl alcohol: CC(C)(C)O
smiles_non_kekule: CC(C)(C)O
smiles_kekule: CC(C)(C)O
inchi: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
inchiKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]
smiles_kekule: CC(C)(C)O
inchi: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
inchiKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]
tert-butyl methyl ether: CC(C)(C)OC
smiles_non_kekule: COC(C)(C)C
smiles_kekule: COC(C)(C)C
inchi: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
inchiKey: BZLVMXJERCGZMT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smiles_kekule: COC(C)(C)C
inchi: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
inchiKey: BZLVMXJERCGZMT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
butylated hydroxytoluene: CC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
smiles_non_kekule: Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
smiles_kekule: CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
inchi: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
inchiKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#6](-[#6])(-[#6])-[#6])-[#8])-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#6](-[#6])(-[#6])-[#6])-[#8])-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
inchi: InChI=1S/C15H24O/c1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7/h8-9,16H,1-7H3
inchiKey: NLZUEZXRPGMBCV-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#6](-[#6])(-[#6])-[#6])-[#8])-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#6](-[#6])(-[#6])-[#6])-[#8])-[#6](-[#6])(-[#6])-[#6]
chloroform: C(Cl)(Cl)Cl
smiles_non_kekule: ClC(Cl)Cl
smiles_kekule: ClC(Cl)Cl
inchi: InChI=1S/CHCl3/c2-1(3)4/h1H
inchiKey: HEDRZPFGACZZDS-UHFFFAOYSA-N
smarts: [#6](-[#17])(-[#17])-[#17]
smarts_isomeric: [#6](-[#17])(-[#17])-[#17]
smiles_kekule: ClC(Cl)Cl
inchi: InChI=1S/CHCl3/c2-1(3)4/h1H
inchiKey: HEDRZPFGACZZDS-UHFFFAOYSA-N
smarts: [#6](-[#17])(-[#17])-[#17]
smarts_isomeric: [#6](-[#17])(-[#17])-[#17]
18-crown-6: C1COCCOCCOCCOCCOCCO1
smiles_non_kekule: C1COCCOCCOCCOCCOCCO1
smiles_kekule: C1COCCOCCOCCOCCOCCO1
inchi: InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
inchiKey: XEZNGIUYQVAUSS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-1
smiles_kekule: C1COCCOCCOCCOCCOCCO1
inchi: InChI=1S/C12H24O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1/h1-12H2
inchiKey: XEZNGIUYQVAUSS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-1
cyclohexane: C1CCCCC1
smiles_non_kekule: C1CCCCC1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
1,2-dichloroethane: C(CCl)Cl
smiles_non_kekule: ClCCCl
smiles_kekule: ClCCCl
inchi: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
inchiKey: WSLDOOZREJYCGB-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#17])-[#17]
smarts_isomeric: [#6](-[#6]-[#17])-[#17]
smiles_kekule: ClCCCl
inchi: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2
inchiKey: WSLDOOZREJYCGB-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#17])-[#17]
smarts_isomeric: [#6](-[#6]-[#17])-[#17]
dichloromethane: C(Cl)Cl
smiles_non_kekule: ClCCl
smiles_kekule: ClCCl
inchi: InChI=1S/CH2Cl2/c2-1-3/h1H2
inchiKey: YMWUJEATGCHHMB-UHFFFAOYSA-N
smarts: [#6](-[#17])-[#17]
smarts_isomeric: [#6](-[#17])-[#17]
smiles_kekule: ClCCl
inchi: InChI=1S/CH2Cl2/c2-1-3/h1H2
inchiKey: YMWUJEATGCHHMB-UHFFFAOYSA-N
smarts: [#6](-[#17])-[#17]
smarts_isomeric: [#6](-[#17])-[#17]
diethyl ether: CCOCC
smiles_non_kekule: CCOCC
smiles_kekule: CCOCC
inchi: InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
inchiKey: RTZKZFJDLAIYFH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]-[#6]
smiles_kekule: CCOCC
inchi: InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
inchiKey: RTZKZFJDLAIYFH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]-[#6]
diglyme: COCCOCCOC
smiles_non_kekule: COCCOCCOC
smiles_kekule: COCCOCCOC
inchi: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
inchiKey: SBZXBUIDTXKZTM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smiles_kekule: COCCOCCOC
inchi: InChI=1S/C6H14O3/c1-7-3-5-9-6-4-8-2/h3-6H2,1-2H3
inchiKey: SBZXBUIDTXKZTM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]-[#6]-[#8]-[#6]
1,2-dimethoxyethane: COCCOC
smiles_non_kekule: COCCOC
smiles_kekule: COCCOC
inchi: InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
inchiKey: XTHFKEDIFFGKHM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smiles_kekule: COCCOC
inchi: InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3
inchiKey: XTHFKEDIFFGKHM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6]-[#8]-[#6]
dimethylacetamide: CC(=O)N(C)C
smiles_non_kekule: CC(=O)N(C)C
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
dimethylformamide: CN(C)C=O
smiles_non_kekule: CN(C)C=O
smiles_kekule: CN(C)C=O
inchi: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
inchiKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]=[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]=[#8]
smiles_kekule: CN(C)C=O
inchi: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
inchiKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]=[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]=[#8]
dimethyl sulfoxide: CS(=O)C
smiles_non_kekule: CS(C)=O
smiles_kekule: CS(C)=O
inchi: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
inchiKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
smarts: [#6]-[#16](=[#8])-[#6]
smarts_isomeric: [#6]-[#16](=[#8])-[#6]
smiles_kekule: CS(C)=O
inchi: InChI=1S/C2H6OS/c1-4(2)3/h1-2H3
inchiKey: IAZDPXIOMUYVGZ-UHFFFAOYSA-N
smarts: [#6]-[#16](=[#8])-[#6]
smarts_isomeric: [#6]-[#16](=[#8])-[#6]
dioxane: C1COCCO1
smiles_non_kekule: C1COCCO1
smiles_kekule: C1COCCO1
inchi: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
inchiKey: RYHBNJHYFVUHQT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-1
smiles_kekule: C1COCCO1
inchi: InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
inchiKey: RYHBNJHYFVUHQT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]-[#6]-[#8]-1
ethanol: CCO
smiles_non_kekule: CCO
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#8]
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#8]
ethyl acetate: CCOC(=O)C
smiles_non_kekule: CCOC(C)=O
smiles_kekule: CCOC(C)=O
inchi: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
inchiKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CCOC(C)=O
inchi: InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
inchiKey: XEKOWRVHYACXOJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]
ethyl methyl ketone: CCC(=O)C
smiles_non_kekule: CCC(C)=O
smiles_kekule: CCC(C)=O
inchi: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
inchiKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6]
smiles_kekule: CCC(C)=O
inchi: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
inchiKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6]
ethylene: C=C
smiles_non_kekule: C=C
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
ethylene glycol: C(CO)O
smiles_non_kekule: OCCO
smiles_kekule: OCCO
inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
inchiKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#8])-[#8]
smarts_isomeric: [#6](-[#6]-[#8])-[#8]
smiles_kekule: OCCO
inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
inchiKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#8])-[#8]
smarts_isomeric: [#6](-[#6]-[#8])-[#8]
grease: C(C(F)(F)F)OCC(F)(F)F
smiles_non_kekule: FC(F)(F)COCC(F)(F)F
smiles_kekule: FC(F)(F)COCC(F)(F)F
inchi: InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
inchiKey: KGPPDNUWZNWPSI-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#9])(-[#9])-[#9])-[#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#9])(-[#9])-[#9])-[#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: FC(F)(F)COCC(F)(F)F
inchi: InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2
inchiKey: KGPPDNUWZNWPSI-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#9])(-[#9])-[#9])-[#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#9])(-[#9])-[#9])-[#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
n-hexane: CCCCCC
smiles_non_kekule: CCCCCC
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
hexamethylbenzene: CC1=C(C(=C(C(=C1C)C)C)C)C
smiles_non_kekule: Cc1c(C)c(C)c(C)c(C)c1C
smiles_kekule: CC1=C(C)C(C)=C(C)C(C)=C1C
inchi: InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
inchiKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#6])-[#6])-[#6])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#6])-[#6])-[#6])-[#6])-[#6]
smiles_kekule: CC1=C(C)C(C)=C(C)C(C)=C1C
inchi: InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
inchiKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#6])-[#6])-[#6])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6](:[#6](:[#6](:[#6](:[#6]:1-[#6])-[#6])-[#6])-[#6])-[#6]
hexamethylphosphoramide: CN(C)P(=O)(N(C)C)N(C)C
smiles_non_kekule: CN(C)P(=O)(N(C)C)N(C)C
smiles_kekule: CN(C)P(=O)(N(C)C)N(C)C
inchi: InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
inchiKey: GNOIPBMMFNIUFM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#15](=[#8])(-[#7](-[#6])-[#6])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#15](=[#8])(-[#7](-[#6])-[#6])-[#7](-[#6])-[#6]
smiles_kekule: CN(C)P(=O)(N(C)C)N(C)C
inchi: InChI=1S/C6H18N3OP/c1-7(2)11(10,8(3)4)9(5)6/h1-6H3
inchiKey: GNOIPBMMFNIUFM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#15](=[#8])(-[#7](-[#6])-[#6])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#15](=[#8])(-[#7](-[#6])-[#6])-[#7](-[#6])-[#6]
hexamethyldisiloxane: O([Si](C)(C)C)[Si](C)(C)C
smiles_non_kekule: C[Si](C)(C)O[Si](C)(C)C
smiles_kekule: C[Si](C)(C)O[Si](C)(C)C
inchi: InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
inchiKey: UQEAIHBTYFGYIE-UHFFFAOYSA-N
smarts: [#8](-[Si](-[#6])(-[#6])-[#6])-[Si](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8](-[Si](-[#6])(-[#6])-[#6])-[Si](-[#6])(-[#6])-[#6]
smiles_kekule: C[Si](C)(C)O[Si](C)(C)C
inchi: InChI=1S/C6H18OSi2/c1-8(2,3)7-9(4,5)6/h1-6H3
inchiKey: UQEAIHBTYFGYIE-UHFFFAOYSA-N
smarts: [#8](-[Si](-[#6])(-[#6])-[#6])-[Si](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8](-[Si](-[#6])(-[#6])-[#6])-[Si](-[#6])(-[#6])-[#6]
methanol: CO
smiles_non_kekule: CO
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#6]-[#8]
smarts_isomeric: [#6]-[#8]
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#6]-[#8]
smarts_isomeric: [#6]-[#8]
nitromethane: C[N+](=O)[O-]
smiles_non_kekule: C[N+](=O)[O-]
smiles_kekule: C[N+](=O)[O-]
inchi: InChI=1S/CH3NO2/c1-2(3)4/h1H3
inchiKey: LYGJENNIWJXYER-UHFFFAOYSA-N
smarts: [#6]-[#7+](=[#8])-[#8-]
smarts_isomeric: [#6]-[#7+](=[#8])-[#8-]
smiles_kekule: C[N+](=O)[O-]
inchi: InChI=1S/CH3NO2/c1-2(3)4/h1H3
inchiKey: LYGJENNIWJXYER-UHFFFAOYSA-N
smarts: [#6]-[#7+](=[#8])-[#8-]
smarts_isomeric: [#6]-[#7+](=[#8])-[#8-]
n-pentane: CCCCC
smiles_non_kekule: CCCCC
smiles_kekule: CCCCC
inchi: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
inchiKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCC
inchi: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
inchiKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]
propylene: CC=C
smiles_non_kekule: C=CC
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
2-propanol: CC(C)O
smiles_non_kekule: CC(C)O
smiles_kekule: CC(C)O
inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
inchiKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])-[#8]
smiles_kekule: CC(C)O
inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
inchiKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])-[#8]
pyridine: C1=CC=NC=C1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
pyrrole: C1=CNC=C1
smiles_non_kekule: c1cc[nH]c1
smiles_kekule: C1=CNC=C1
inchi: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
inchiKey: KAESVJOAVNADME-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7H]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7H]:[#6]:[#6]:1
smiles_kekule: C1=CNC=C1
inchi: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
inchiKey: KAESVJOAVNADME-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7H]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7H]:[#6]:[#6]:1
pyrrolidine: C1CCNC1
smiles_non_kekule: C1CCNC1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6]-1
silicon grease: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
smiles_non_kekule: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
smiles_kekule: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
inchi: InChI=1S/C30H90O13Si14/c1-44(2,3)31-46(7,8)33-48(11,12)35-50(15,16)37-52(19,20)39-54(23,24)41-56(27,28)43-57(29,30)42-55(25,26)40-53(21,22)38-51(17,18)36-49(13,14)34-47(9,10)32-45(4,5)6/h1-30H3
inchiKey: ZJPOEHJHMRBDHP-UHFFFAOYSA-N
smarts: [#6]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#6]
smiles_kekule: C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C
inchi: InChI=1S/C30H90O13Si14/c1-44(2,3)31-46(7,8)33-48(11,12)35-50(15,16)37-52(19,20)39-54(23,24)41-56(27,28)43-57(29,30)42-55(25,26)40-53(21,22)38-51(17,18)36-49(13,14)34-47(9,10)32-45(4,5)6/h1-30H3
inchiKey: ZJPOEHJHMRBDHP-UHFFFAOYSA-N
smarts: [#6]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#8]-[Si](-[#6])(-[#6])-[#6]
tetrahydrofuran: C1CCOC1
smiles_non_kekule: C1CCOC1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-1
toluene: CC1=CC=CC=C1
smiles_non_kekule: Cc1ccccc1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
triethylamine: CCN(CC)CC
smiles_non_kekule: CCN(CC)CC
smiles_kekule: CCN(CC)CC
inchi: InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
inchiKey: ZMANZCXQSJIPKH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCN(CC)CC
inchi: InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
inchiKey: ZMANZCXQSJIPKH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
problem_type: 11/25 (loop 0/0)
[15:17:05] ERROR: Empty structure [15:17:05] Invalid InChI prefix in generating InChI Key [15:17:05] WARNING: Accepted unusual valence(s): C(2) [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Accepted unusual valence(s): C(2) [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Accepted unusual valence(s): C(3) [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Charges were rearranged; Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo
Problem Template: _problem_common_polymer_repeating_units
[15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Charges were rearranged; Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo [15:17:05] WARNING: Omitted undefined stereo
Write structure of common polymer repeating units molecules.
Answer:
structure of common polymer repeating units molecules:
3′-bromo-2-chloro[1,1′:4′,1′′-terphenyl]-4,4′′: ClC1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)C(Br)=C2
[3,3′-biquinoline]-6,6′: C1(C2=CC3=CC=CC=C3N=C2)=CC4=CC=CC=C4N=C1
[2,3′-bipyridine]-4,5′: C1(C2=CC=CN=C2)=NC=CC=C1
(Z)-but-1-enel: C=CCC
threo-(E)-3-(methoxycarbonyl)-4-methylbut-1-ene-1,4-diyl:
ethene-1,2-diyl: C=C
propane-1,3-diyl: CCC
methylmethylene: [CH]C
1-phenylethylene: C=CC1=CC=CC=C1
1,2-dioxobutane: CCC(C=O)=O
1,3-dioxohexane: CCCC(CC=O)=O
oxyoxalyl: O=CC(O)=O
oxysuccinyl: O=CCCC(O)=O
naphthalene: C12=CC=CC=C1C=CC=C2
2H-furo[3,2-b]pyran: C12=CCOC1=CC=CO2
pyridine: C1=NC=CC=C1
1-carboxylatoethylene: NC1(C(O)=O)CC1
x-iminocyclopentane: N=C1CCCC1
pyridine-3,5-diylpiperidine: N1(C2=CC3=CN=C2)C3CCCC1
(4-chloro[3,3′-bipyridine])methylene: [CH]C1=NC=CC(Cl)=C1C2=CC=CN=C2
imino[1-oxo-2-(phenylsulfanyl)ethylene]: O=C=C(N)SC1=CC=CC=C1
methylphenylsiloxane: [H]O[SiH](C)C1=CC=CC=C1
diethoxyphosphazene: CCO[PH2](N)OCC
piperidine-3,5-diylideneethanediylidene: C/C=C1CNCCC1
sulfanediylcarbonyl: O=[CH]S
spiro[4.5]decane-2,8-diylmethylene: C1(CC(CC2)CC3)CC32CC1
4H-1,2,4-triazole-3,5-diylmethylene: C1(C2)=NN=C2N1
(2-phenyl-1,3-phenylene)ethylene: C1(C=C2)=CC=CC2=C1C3=CC=CC=C3
(5′-chloro[1,2′-binaphthalene])methylene: CC1=CC=C2C=CC=CC2=C1C3=CC=C4C(Cl)=CC=CC4=C3
(6-chlorocyclohex-1-ene)(1-bromoethylene): ClC1C=CC(C(Br)C)CC1
oxy{[3-(trifluoromethyl)phenyl]methylene}: FC(C1=CC([CH]O)=CC=C1)(F)F
1,3-phenyleneethylene: C1(C=C2)=CC=CC2=C1
(tetramethoxy-1,4-phenylene)(1,2-diphenylethene): COC(C(OC)=CC(OC)=C1OC)=C1/C(C2=CC=CC=C2)=C/C3=CC=CC=C3
(1,1′,3,3′-tetraoxo[5,5′-biisoindoline]-2,2′-diyl)biphenyl: O=C(C1=C2C=CC(C3=CC=C4C(OCN(C5=CC=C(C6=CC=CC=C6)C=C5)CO4)=C3)=C1)NC2=O
morpholine-2,6-diylpyridine-3,5-diylthianthrene: C(C=C1S2)(C3=CN=CC(C4CNCCO4)=C3)=CC=C1SC5=C2C=CC=C5
naphthalene-1,4-phenylenecyclohexane: C12=CC=CC=C1C=C(C3=CC=CC(C4CCCCC4)=C3)C=C2
pyridine-1,4-phenylenecyclopentane: C1(C2=CC=CC(C3CCCC3)=C2)=CC=CN=C1
pyridine-4H-1,2,4-triazole-3,5-diylmethylene: CC(N1)=NN=C1C2=NC=CC=C2
oxyspiro[3.5]nona-2,5-diene-7,1-diylcyclohex-4-ene-1,3-diyl: OC1C=CC2(CCC2C3CC=CCC3)CC1
piperidine-oxymethylene: COC1NCCCC1
pyridine-methyleneoxy-1,4-phenylene: C1(OCC2=NC=CC=C2)=CC=CC=C1
imino(1-chloro-2-oxoethylene)(4-nitro-1,3-phenylene)(3-bromopropane): NC(C(C1=CC=C([N+]([O-])=O)C(CCBr)=C1)=O)Cl
pyridine-acenaphthylene-3,8-diylpyrrole-diylacenaphthylene: C1(C2=C(C=C3)C(C3=C(C4=CNC=C4C5=C(C=C6)C(C6=CC=C7)=C7C=C5)C=C8)=C8C=C2)=CC=CN=C1
pyridine-(phenylmethylene)iminocyclohexane: C1(C(NC2CCCCC2)C3=CC=CC=C3)=CC=CC=N1
(methylimino)methyleneimino-1,3-phenylene: CNCNC1=CC=CC=C1
pyridine-diyliminocyclohexane(phenylmethylene): C1(NC2CCC(CC3=CC=CC=C3)CC2)=CC=CC=N1
imino(1-oxoethylene)silanediylpropane: NC(C[Si](C)(C)C)=O
pyridine-cyclohexane-oxypropane: CCCOC(CCC1)CC1C2=CC=CN=C2
sulfaneethylenesulfanediyl(2-amino-4-carboxypentane): SCCSC(N)CC(C)C(O)=O
sulfaneethylenesulfanediyl(4-amino-1-carboxypentane): SCCSC(C(O)=O)CC(N)C
pyridine-methylenepyridine(tetrahydropyran): C1(CC2=CN=CC(C3COCCC3)=C2)=CC=CN=C1
sulfane(2-chloropropane)sulfanepropane: SCC(CSCCC)Cl
pyridine-carbonyloxymethylene: O=C(OC)C1=CC=CN=C1
1,3-phenylene(1-bromoethylene)cyclohexane(2-butylethylene): BrC(C1CCCC(C(CCC)C)C1)C2=CC=CC=C2
oxy(1,1-dichloroethylene)imino(1-oxoethylene): OC(Cl)(CNCOC)Cl
sulfane(1-chloroethylene)-1,3-phenylene(1-chloroethylene): SC(CC1=CC(C(C)Cl)=CC=C1)Cl
sulfane(1-iodoethylene)sulfane(5-bromo-3-chloropentane): SC(CSCCC(CCBr)Cl)I
oxymethylene-ONN-azoxy(chloromethylene): OCN(O)-NCCl
(3-chlorobiphenyl)methylene(3-chloro-1,4-phenylene)methylene: ClC1=CC(C2=CC=C(C3=CC=C(C)C(Cl)=C3)C=C2)=CC=C1
imino(x-methyl-1,3-phenylene)iminomalonyl: NC1=CC(C)=CC(NC(CC=O)=O)=C1
oxyhexane-oxycarbonylimino(methylphenylene)iminocarbonyl: OCCCCCCOC(NC1=CC(C)=C(NC=O)C=C1)=O
2,4,8,10-tetraoxaspiro[5.5]undecane-oxyhexane-1,6-diyloxy: CC1OCC2(COC(OCCCCCCO)OC2)CO1
pyridine-methylenepyrrole-oxymethylene: COC1=CNC=C1CC2=CC=CN=C2
oxymethyleneiminocarbonylsulfane-1,3-phenyleneethylene: COCNC(SC1=CC=CC(CC)=C1)=O
oxyiminomethylenehydrazine-methylene: ONCNNC
piperidine-methylenepiperidine-4,2-diylcyclopentane-ethylenecyclopentane-1,2-diylmethylene: CC(C1)CCC1CC(C2)CCC2C(C3)NCCC3CC4NCCCC4
1,3-dioxa-8-thia-5,10-diazadodecane: OCOCNCCSCNCC
oxymethyleneoxymethyleneoxymethyleneimino-1,3-phenylenemethyleneiminomethylene: OCOCOCNC1=CC(CNC)=CC=C1
pyridine-1,4-phenylenemethyleneoxymethyleneiminomethyleneoxy-1,4-phenylenemethylene: CC(C=C1)=CC=C1OCNCOCC(C=C2)=CC=C2C3=CC=CN=C3
sulfinylmethylenesulfanediylpropane-1,3-diylsulfonyl-1,4-phenylene: SOCSCCCS(=O)(C1=CC=CC=C1)=O
oxyterephthaloylhydrazine-terephthaloyl: OC(C1=CC=C(C(NNC(C2=CC=C(C=O)C=C2)=O)=O)C=C1)=O
nitrilo-1,4-phenylenenitriloprop-2-en-3-yl-1-ylidene-1,4-phenyleneprop-1-en-1-yl-3-ylidene: NC1=CC=C(N=CC=CC2=CC=C(C=CCC)C=C2)C=C1
oxycarbonylnitrilopropane-idenenitrilocarbonyl: OC(N=CCC=NC=O)=O
oxyethyleneiminomethylenesulfanediylethyleneiminocyclohexane: OCCCNCSCCNC1CCCCC1
iminomethyleneiminocarbonyl{2-[(2,4-dinitrophenyl)hydrazono]cyclopentane}carbonyl: OC(C1=CC=C(C(OCCCCCC)=O)C=C1)=O
oxyterephthaloyloxyhexane: NCCNC(C1/C(C(C=O)CC1)=N/NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)=O
nitrilocyclohexa-2,5-diene-idenenitrilo-1,4-phenyleneimino-1,4-phenyleneimino1,4-phenylene: N=C1C=CC(C=C1)=NC2=CC=C(NC3=CC=C(NC4=CC=CC=C4)C=C3)C=C2
cyclohexane-methanylylidenecyclohexane-idenemethanylylidenecyclohexane-methylene: CC(CC1)CCC1C=C(CC2)CCC2=CC3CCCCC3
Solution:
structure of common polymer repeating units molecules:
3′-bromo-2-chloro[1,1′:4′,1′′-terphenyl]-4,4′′: ClC1=CC=CC=C1C2=CC=C(C3=CC=CC=C3)C(Br)=C2
smiles_non_kekule: Clc1ccccc1-c1ccc(-c2ccccc2)c(Br)c1
smiles_kekule: ClC1=CC=CC=C1C1=CC=C(C2=CC=CC=C2)C(Br)=C1
inchi: InChI=1S/C18H12BrCl/c19-17-12-14(16-8-4-5-9-18(16)20)10-11-15(17)13-6-2-1-3-7-13/h1-12H
inchiKey: RKTVVYVYQKZGBM-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6](-[#35]):[#6]:1
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6](-[#35]):[#6]:1
smiles_kekule: ClC1=CC=CC=C1C1=CC=C(C2=CC=CC=C2)C(Br)=C1
inchi: InChI=1S/C18H12BrCl/c19-17-12-14(16-8-4-5-9-18(16)20)10-11-15(17)13-6-2-1-3-7-13/h1-12H
inchiKey: RKTVVYVYQKZGBM-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6](-[#35]):[#6]:1
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6](-[#35]):[#6]:1
[3,3′-biquinoline]-6,6′: C1(C2=CC3=CC=CC=C3N=C2)=CC4=CC=CC=C4N=C1
smiles_non_kekule: c1ccc2ncc(-c3cnc4ccccc4c3)cc2c1
smiles_kekule: C1=CC=C2N=CC(C3=CC4=CC=CC=C4N=C3)=CC2=C1
inchi: InChI=1S/C18H12N2/c1-3-7-17-13(5-1)9-15(11-19-17)16-10-14-6-2-4-8-18(14)20-12-16/h1-12H
inchiKey: NOABOXDQMPHZSI-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#6]:2):[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#6]:2):[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1
smiles_kekule: C1=CC=C2N=CC(C3=CC4=CC=CC=C4N=C3)=CC2=C1
inchi: InChI=1S/C18H12N2/c1-3-7-17-13(5-1)9-15(11-19-17)16-10-14-6-2-4-8-18(14)20-12-16/h1-12H
inchiKey: NOABOXDQMPHZSI-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#6]:2):[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#7]:[#6]:2):[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:[#6]:1
[2,3′-bipyridine]-4,5′: C1(C2=CC=CN=C2)=NC=CC=C1
smiles_non_kekule: c1ccc(-c2cccnc2)nc1
smiles_kekule: C1=CN=C(C2=CC=CN=C2)C=C1
inchi: InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H
inchiKey: VEKIYFGCEAJDDT-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#7]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CN=C(C2=CC=CN=C2)C=C1
inchi: InChI=1S/C10H8N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h1-8H
inchiKey: VEKIYFGCEAJDDT-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#7]:[#6]:2):[#7]:[#6]:[#6]:[#6]:[#6]:1
(Z)-but-1-enel: C=CCC
smiles_non_kekule: C=CCC
smiles_kekule: C=CCC
inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
inchiKey: VXNZUUAINFGPBY-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]-[#6]
smarts_isomeric: [#6]=[#6]-[#6]-[#6]
smiles_kekule: C=CCC
inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
inchiKey: VXNZUUAINFGPBY-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]-[#6]
smarts_isomeric: [#6]=[#6]-[#6]-[#6]
threo-(E)-3-(methoxycarbonyl)-4-methylbut-1-ene-1,4-diyl:
smiles_non_kekule:
smiles_kekule:
inchi:
inchiKey:
smarts:
smarts_isomeric:
smiles_kekule:
inchi:
inchiKey:
smarts:
smarts_isomeric:
ethene-1,2-diyl: C=C
smiles_non_kekule: C=C
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
propane-1,3-diyl: CCC
smiles_non_kekule: CCC
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
methylmethylene: [CH]C
smiles_non_kekule: [CH]C
smiles_kekule: [CH]C
inchi: InChI=1S/C2H4/c1-2/h1H,2H3
inchiKey: UUFQTNFCRMXOAE-UHFFFAOYSA-N
smarts: [#6H]-[#6]
smarts_isomeric: [#6H]-[#6]
smiles_kekule: [CH]C
inchi: InChI=1S/C2H4/c1-2/h1H,2H3
inchiKey: UUFQTNFCRMXOAE-UHFFFAOYSA-N
smarts: [#6H]-[#6]
smarts_isomeric: [#6H]-[#6]
1-phenylethylene: C=CC1=CC=CC=C1
smiles_non_kekule: C=Cc1ccccc1
smiles_kekule: C=CC1=CC=CC=C1
inchi: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
inchiKey: PPBRXRYQALVLMV-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C=CC1=CC=CC=C1
inchi: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
inchiKey: PPBRXRYQALVLMV-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1,2-dioxobutane: CCC(C=O)=O
smiles_non_kekule: CCC(=O)C=O
smiles_kekule: CCC(=O)C=O
inchi: InChI=1S/C4H6O2/c1-2-4(6)3-5/h3H,2H2,1H3
inchiKey: RWHQMRRVZJSKGX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]=[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]=[#8])=[#8]
smiles_kekule: CCC(=O)C=O
inchi: InChI=1S/C4H6O2/c1-2-4(6)3-5/h3H,2H2,1H3
inchiKey: RWHQMRRVZJSKGX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]=[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]=[#8])=[#8]
1,3-dioxohexane: CCCC(CC=O)=O
smiles_non_kekule: CCCC(=O)CC=O
smiles_kekule: CCCC(=O)CC=O
inchi: InChI=1S/C6H10O2/c1-2-3-6(8)4-5-7/h5H,2-4H2,1H3
inchiKey: PVLKSJIUOKAUMV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6]-[#6]=[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6]-[#6]=[#8])=[#8]
smiles_kekule: CCCC(=O)CC=O
inchi: InChI=1S/C6H10O2/c1-2-3-6(8)4-5-7/h5H,2-4H2,1H3
inchiKey: PVLKSJIUOKAUMV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6]-[#6]=[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6]-[#6]=[#8])=[#8]
oxyoxalyl: O=CC(O)=O
smiles_non_kekule: O=CC(=O)O
smiles_kekule: O=CC(=O)O
inchi: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
inchiKey: HHLFWLYXYJOTON-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#8]=[#6]-[#6](-[#8])=[#8]
smiles_kekule: O=CC(=O)O
inchi: InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
inchiKey: HHLFWLYXYJOTON-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#8]=[#6]-[#6](-[#8])=[#8]
oxysuccinyl: O=CCCC(O)=O
smiles_non_kekule: O=CCCC(=O)O
smiles_kekule: O=CCCC(=O)O
inchi: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
inchiKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smiles_kekule: O=CCCC(=O)O
inchi: InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h3H,1-2H2,(H,6,7)
inchiKey: UIUJIQZEACWQSV-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
naphthalene: C12=CC=CC=C1C=CC=C2
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
2H-furo[3,2-b]pyran: C12=CCOC1=CC=CO2
smiles_non_kekule: C1=COC2=CCOC2=C1
smiles_kekule: C1=COC2=CCOC2=C1
inchi: InChI=1S/C7H6O2/c1-2-6-7(8-4-1)3-5-9-6/h1-4H,5H2
inchiKey: FXJVRYIFIVSWID-UHFFFAOYSA-N
smarts: [#6]12=[#6]-[#6]-[#8]-[#6]-1=[#6]-[#6]=[#6]-[#8]-2
smarts_isomeric: [#6]12=[#6]-[#6]-[#8]-[#6]-1=[#6]-[#6]=[#6]-[#8]-2
smiles_kekule: C1=COC2=CCOC2=C1
inchi: InChI=1S/C7H6O2/c1-2-6-7(8-4-1)3-5-9-6/h1-4H,5H2
inchiKey: FXJVRYIFIVSWID-UHFFFAOYSA-N
smarts: [#6]12=[#6]-[#6]-[#8]-[#6]-1=[#6]-[#6]=[#6]-[#8]-2
smarts_isomeric: [#6]12=[#6]-[#6]-[#8]-[#6]-1=[#6]-[#6]=[#6]-[#8]-2
pyridine: C1=NC=CC=C1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
1-carboxylatoethylene: NC1(C(O)=O)CC1
smiles_non_kekule: NC1(C(=O)O)CC1
smiles_kekule: NC1(C(=O)O)CC1
inchi: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
inchiKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
smarts: [#7]-[#6]1(-[#6](-[#8])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1(-[#6](-[#8])=[#8])-[#6]-[#6]-1
smiles_kekule: NC1(C(=O)O)CC1
inchi: InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
inchiKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
smarts: [#7]-[#6]1(-[#6](-[#8])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1(-[#6](-[#8])=[#8])-[#6]-[#6]-1
x-iminocyclopentane: N=C1CCCC1
smiles_non_kekule: N=C1CCCC1
smiles_kekule: N=C1CCCC1
inchi: InChI=1S/C5H9N/c6-5-3-1-2-4-5/h6H,1-4H2
inchiKey: HMZHPDZCVINDPO-UHFFFAOYSA-N
smarts: [#7]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: N=C1CCCC1
inchi: InChI=1S/C5H9N/c6-5-3-1-2-4-5/h6H,1-4H2
inchiKey: HMZHPDZCVINDPO-UHFFFAOYSA-N
smarts: [#7]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
pyridine-3,5-diylpiperidine: N1(C2=CC3=CN=C2)C3CCCC1
smiles_non_kekule: c1ncc2cc1C1CCCCN21
smiles_kekule: C1=C2C=C(C=N1)N1CCCCC21
inchi: InChI=1S/C10H12N2/c1-2-4-12-9-5-8(6-11-7-9)10(12)3-1/h5-7,10H,1-4H2
inchiKey: WPOMFSWMENVYHZ-UHFFFAOYSA-N
smarts: [#7]12-[#6]3:[#6]:[#6](:[#6]:[#7]:[#6]:3)-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#7]12-[#6]3:[#6]:[#6](:[#6]:[#7]:[#6]:3)-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smiles_kekule: C1=C2C=C(C=N1)N1CCCCC21
inchi: InChI=1S/C10H12N2/c1-2-4-12-9-5-8(6-11-7-9)10(12)3-1/h5-7,10H,1-4H2
inchiKey: WPOMFSWMENVYHZ-UHFFFAOYSA-N
smarts: [#7]12-[#6]3:[#6]:[#6](:[#6]:[#7]:[#6]:3)-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#7]12-[#6]3:[#6]:[#6](:[#6]:[#7]:[#6]:3)-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
(4-chloro[3,3′-bipyridine])methylene: [CH]C1=NC=CC(Cl)=C1C2=CC=CN=C2
smiles_non_kekule: [CH]c1nccc(Cl)c1-c1cccnc1
smiles_kekule: [CH]C1=NC=CC(Cl)=C1C1=CC=CN=C1
inchi: InChI=1S/C11H7ClN2/c1-8-11(10(12)4-6-14-8)9-3-2-5-13-7-9/h1-7H
inchiKey: VBAVYZMVFFFEKL-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#7]:[#6]:[#6]:[#6](-[#17]):[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#7]:[#6]:[#6]:[#6](-[#17]):[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: [CH]C1=NC=CC(Cl)=C1C1=CC=CN=C1
inchi: InChI=1S/C11H7ClN2/c1-8-11(10(12)4-6-14-8)9-3-2-5-13-7-9/h1-7H
inchiKey: VBAVYZMVFFFEKL-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#7]:[#6]:[#6]:[#6](-[#17]):[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#7]:[#6]:[#6]:[#6](-[#17]):[#6]:1-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
imino[1-oxo-2-(phenylsulfanyl)ethylene]: O=C=C(N)SC1=CC=CC=C1
smiles_non_kekule: NC(=C=O)Sc1ccccc1
smiles_kekule: NC(=C=O)SC1=CC=CC=C1
inchi: InChI=1S/C8H7NOS/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5H,9H2
inchiKey: KAYNKJHYEJUOTN-UHFFFAOYSA-N
smarts: [#8]=[#6]=[#6](-[#7])-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]=[#6](-[#7])-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=C=O)SC1=CC=CC=C1
inchi: InChI=1S/C8H7NOS/c9-8(6-10)11-7-4-2-1-3-5-7/h1-5H,9H2
inchiKey: KAYNKJHYEJUOTN-UHFFFAOYSA-N
smarts: [#8]=[#6]=[#6](-[#7])-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]=[#6](-[#7])-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
methylphenylsiloxane: [H]O[SiH](C)C1=CC=CC=C1
smiles_non_kekule: C[SiH](O)c1ccccc1
smiles_kekule: C[SiH](O)C1=CC=CC=C1
inchi: InChI=1S/C7H10OSi/c1-9(8)7-5-3-2-4-6-7/h2-6,8-9H,1H3
inchiKey: LFEMHZIYNMLNEB-UHFFFAOYSA-N
smarts: [#8H]-[SiH](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8H]-[SiH](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C[SiH](O)C1=CC=CC=C1
inchi: InChI=1S/C7H10OSi/c1-9(8)7-5-3-2-4-6-7/h2-6,8-9H,1H3
inchiKey: LFEMHZIYNMLNEB-UHFFFAOYSA-N
smarts: [#8H]-[SiH](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8H]-[SiH](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
diethoxyphosphazene: CCO[PH2](N)OCC
smiles_non_kekule: CCO[PH2](N)OCC
smiles_kekule: CCO[PH2](N)OCC
inchi: InChI=1S/C4H12NO2P/c1-3-6-8(5)7-4-2/h3-5H2,1-2H3
inchiKey: SWPYNTWPIAZGLT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15H2](-[#7])-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#15H2](-[#7])-[#8]-[#6]-[#6]
smiles_kekule: CCO[PH2](N)OCC
inchi: InChI=1S/C4H12NO2P/c1-3-6-8(5)7-4-2/h3-5H2,1-2H3
inchiKey: SWPYNTWPIAZGLT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#15H2](-[#7])-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#15H2](-[#7])-[#8]-[#6]-[#6]
piperidine-3,5-diylideneethanediylidene: C/C=C1CNCCC1
smiles_non_kekule: CC=C1CCCNC1
smiles_kekule: CC=C1CCCNC1
inchi: InChI=1S/C7H13N/c1-2-7-4-3-5-8-6-7/h2,8H,3-6H2,1H3
inchiKey: KPDBFXIKMXHJEB-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]=[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1
smiles_kekule: CC=C1CCCNC1
inchi: InChI=1S/C7H13N/c1-2-7-4-3-5-8-6-7/h2,8H,3-6H2,1H3
inchiKey: KPDBFXIKMXHJEB-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]=[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]-1
sulfanediylcarbonyl: O=[CH]S
smiles_non_kekule: O=CS
smiles_kekule: O=CS
inchi: InChI=1S/CH2OS/c2-1-3/h1H,(H,2,3)
inchiKey: AWIJRPNMLHPLNC-UHFFFAOYSA-N
smarts: [#8]=[#6H]-[#16]
smarts_isomeric: [#8]=[#6H]-[#16]
smiles_kekule: O=CS
inchi: InChI=1S/CH2OS/c2-1-3/h1H,(H,2,3)
inchiKey: AWIJRPNMLHPLNC-UHFFFAOYSA-N
smarts: [#8]=[#6H]-[#16]
smarts_isomeric: [#8]=[#6H]-[#16]
spiro[4.5]decane-2,8-diylmethylene: C1(CC(CC2)CC3)CC32CC1
smiles_non_kekule: C1CC23CCC1CC(CC2)C3
smiles_kekule: C1CC23CCC1CC(CC2)C3
inchi: InChI=1S/C11H18/c1-4-11-5-2-9(1)7-10(8-11)3-6-11/h9-10H,1-8H2
inchiKey: GTLJAVLRHSRDQL-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6]-[#6](-[#6]-[#6]-3)(-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6]-[#6](-[#6]-[#6]-3)(-[#6]-1)-[#6]-[#6]-2
smiles_kekule: C1CC23CCC1CC(CC2)C3
inchi: InChI=1S/C11H18/c1-4-11-5-2-9(1)7-10(8-11)3-6-11/h9-10H,1-8H2
inchiKey: GTLJAVLRHSRDQL-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6]-[#6](-[#6]-[#6]-3)(-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6]-[#6](-[#6]-[#6]-3)(-[#6]-1)-[#6]-[#6]-2
4H-1,2,4-triazole-3,5-diylmethylene: C1(C2)=NN=C2N1
smiles_non_kekule: C1c2nnc1[nH]2
smiles_kekule: C1C2=NN=C1N2
inchi: InChI=1S/C3H3N3/c1-2-4-3(1)6-5-2/h1H2,(H,4,5,6)
inchiKey: BDSKHKFPMHMXCM-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6](:[#7]:[#7]:1):[#7H]:2
smarts_isomeric: [#6]12-[#6]-[#6](:[#7]:[#7]:1):[#7H]:2
smiles_kekule: C1C2=NN=C1N2
inchi: InChI=1S/C3H3N3/c1-2-4-3(1)6-5-2/h1H2,(H,4,5,6)
inchiKey: BDSKHKFPMHMXCM-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6](:[#7]:[#7]:1):[#7H]:2
smarts_isomeric: [#6]12-[#6]-[#6](:[#7]:[#7]:1):[#7H]:2
(2-phenyl-1,3-phenylene)ethylene: C1(C=C2)=CC=CC2=C1C3=CC=CC=C3
smiles_non_kekule: C1=Cc2cccc1c2-c1ccccc1
smiles_kekule: C1=CC2=C(C3=CC=CC=C3)C1=CC=C2
inchi: InChI=1S/C14H10/c1-2-5-11(6-3-1)14-12-7-4-8-13(14)10-9-12/h1-10H
inchiKey: DVESNTFKIGKDRD-UHFFFAOYSA-N
smarts: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC2=C(C3=CC=CC=C3)C1=CC=C2
inchi: InChI=1S/C14H10/c1-2-5-11(6-3-1)14-12-7-4-8-13(14)10-9-12/h1-10H
inchiKey: DVESNTFKIGKDRD-UHFFFAOYSA-N
smarts: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
(5′-chloro[1,2′-binaphthalene])methylene: CC1=CC=C2C=CC=CC2=C1C3=CC=C4C(Cl)=CC=CC4=C3
smiles_non_kekule: Cc1ccc2ccccc2c1-c1ccc2c(Cl)cccc2c1
smiles_kekule: CC1=CC=C2C=CC=CC2=C1C1=CC=C2C(Cl)=CC=CC2=C1
inchi: InChI=1S/C21H15Cl/c1-14-9-10-15-5-2-3-7-19(15)21(14)17-11-12-18-16(13-17)6-4-8-20(18)22/h2-13H,1H3
inchiKey: CZHZJCSFDUNEEY-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](-[#17]):[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](-[#17]):[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smiles_kekule: CC1=CC=C2C=CC=CC2=C1C1=CC=C2C(Cl)=CC=CC2=C1
inchi: InChI=1S/C21H15Cl/c1-14-9-10-15-5-2-3-7-19(15)21(14)17-11-12-18-16(13-17)6-4-8-20(18)22/h2-13H,1H3
inchiKey: CZHZJCSFDUNEEY-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](-[#17]):[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1-[#6]1:[#6]:[#6]:[#6]2:[#6](-[#17]):[#6]:[#6]:[#6]:[#6]:2:[#6]:1
(6-chlorocyclohex-1-ene)(1-bromoethylene): ClC1C=CC(C(Br)C)CC1
smiles_non_kekule: CC(Br)C1C=CC(Cl)CC1
smiles_kekule: CC(Br)C1C=CC(Cl)CC1
inchi: InChI=1S/C8H12BrCl/c1-6(9)7-2-4-8(10)5-3-7/h2,4,6-8H,3,5H2,1H3
inchiKey: JOKBCNIDLMTKQF-UHFFFAOYSA-N
smarts: [#17]-[#6]1-[#6]=[#6]-[#6](-[#6](-[#35])-[#6])-[#6]-[#6]-1
smarts_isomeric: [#17]-[#6]1-[#6]=[#6]-[#6](-[#6](-[#35])-[#6])-[#6]-[#6]-1
smiles_kekule: CC(Br)C1C=CC(Cl)CC1
inchi: InChI=1S/C8H12BrCl/c1-6(9)7-2-4-8(10)5-3-7/h2,4,6-8H,3,5H2,1H3
inchiKey: JOKBCNIDLMTKQF-UHFFFAOYSA-N
smarts: [#17]-[#6]1-[#6]=[#6]-[#6](-[#6](-[#35])-[#6])-[#6]-[#6]-1
smarts_isomeric: [#17]-[#6]1-[#6]=[#6]-[#6](-[#6](-[#35])-[#6])-[#6]-[#6]-1
oxy{[3-(trifluoromethyl)phenyl]methylene}: FC(C1=CC([CH]O)=CC=C1)(F)F
smiles_non_kekule: O[CH]c1cccc(C(F)(F)F)c1
smiles_kekule: O[CH]C1=CC=CC(C(F)(F)F)=C1
inchi: InChI=1S/C8H6F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5,12H
inchiKey: GFPGMKFRSIGLJU-UHFFFAOYSA-N
smarts: [#9]-[#6](-[#6]1:[#6]:[#6](-[#6H]-[#8]):[#6]:[#6]:[#6]:1)(-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#6]1:[#6]:[#6](-[#6H]-[#8]):[#6]:[#6]:[#6]:1)(-[#9])-[#9]
smiles_kekule: O[CH]C1=CC=CC(C(F)(F)F)=C1
inchi: InChI=1S/C8H6F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5,12H
inchiKey: GFPGMKFRSIGLJU-UHFFFAOYSA-N
smarts: [#9]-[#6](-[#6]1:[#6]:[#6](-[#6H]-[#8]):[#6]:[#6]:[#6]:1)(-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#6]1:[#6]:[#6](-[#6H]-[#8]):[#6]:[#6]:[#6]:1)(-[#9])-[#9]
1,3-phenyleneethylene: C1(C=C2)=CC=CC2=C1
smiles_non_kekule: C1=Cc2cccc1c2
smiles_kekule: C1=CC2=CC1=CC=C2
inchi: InChI=1S/C8H6/c1-2-7-4-5-8(3-1)6-7/h1-6H
inchiKey: WXYHBEAVYULZEG-UHFFFAOYSA-N
smarts: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2
smarts_isomeric: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2
smiles_kekule: C1=CC2=CC1=CC=C2
inchi: InChI=1S/C8H6/c1-2-7-4-5-8(3-1)6-7/h1-6H
inchiKey: WXYHBEAVYULZEG-UHFFFAOYSA-N
smarts: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2
smarts_isomeric: [#6]12-[#6]=[#6]-[#6](:[#6]:[#6]:[#6]:1):[#6]:2
(tetramethoxy-1,4-phenylene)(1,2-diphenylethene): COC(C(OC)=CC(OC)=C1OC)=C1/C(C2=CC=CC=C2)=C/C3=CC=CC=C3
smiles_non_kekule: COc1cc(OC)c(OC)c(/C(=C/c2ccccc2)c2ccccc2)c1OC
smiles_kekule: COC1=C(OC)C(/C(=C/C2=CC=CC=C2)C2=CC=CC=C2)=C(OC)C(OC)=C1
inchi: InChI=1S/C24H24O4/c1-25-20-16-21(26-2)24(28-4)22(23(20)27-3)19(18-13-9-6-10-14-18)15-17-11-7-5-8-12-17/h5-16H,1-4H3/b19-15+
inchiKey: CFFRWIZIYQGVOD-XDJHFCHBSA-N
smarts: [#6]-[#8]-[#6]1:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1/[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]/[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COC1=C(OC)C(/C(=C/C2=CC=CC=C2)C2=CC=CC=C2)=C(OC)C(OC)=C1
inchi: InChI=1S/C24H24O4/c1-25-20-16-21(26-2)24(28-4)22(23(20)27-3)19(18-13-9-6-10-14-18)15-17-11-7-5-8-12-17/h5-16H,1-4H3/b19-15+
inchiKey: CFFRWIZIYQGVOD-XDJHFCHBSA-N
smarts: [#6]-[#8]-[#6]1:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1/[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#6]/[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
(1,1′,3,3′-tetraoxo[5,5′-biisoindoline]-2,2′-diyl)biphenyl: O=C(C1=C2C=CC(C3=CC=C4C(OCN(C5=CC=C(C6=CC=CC=C6)C=C5)CO4)=C3)=C1)NC2=O
smiles_non_kekule: O=C1NC(=O)c2cc(-c3ccc4c(c3)OCN(c3ccc(-c5ccccc5)cc3)CO4)ccc21
smiles_kekule: O=C1NC(=O)C2=C1C=CC(C1=CC=C3OCN(C4=CC=C(C5=CC=CC=C5)C=C4)COC3=C1)=C2
inchi: InChI=1S/C28H20N2O4/c31-27-23-12-8-20(14-24(23)28(32)29-27)21-9-13-25-26(15-21)34-17-30(16-33-25)22-10-6-19(7-11-22)18-4-2-1-3-5-18/h1-15H,16-17H2,(H,29,31,32)
inchiKey: RZWZJHDZHCGIEZ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6]4:[#6](-[#8]-[#6]-[#7](-[#6]5:[#6]:[#6]:[#6](-[#6]6:[#6]:[#6]:[#6]:[#6]:[#6]:6):[#6]:[#6]:5)-[#6]-[#8]-4):[#6]:3):[#6]:2)-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6]4:[#6](-[#8]-[#6]-[#7](-[#6]5:[#6]:[#6]:[#6](-[#6]6:[#6]:[#6]:[#6]:[#6]:[#6]:6):[#6]:[#6]:5)-[#6]-[#8]-4):[#6]:3):[#6]:2)-[#6](-[#7]-1)=[#8]
smiles_kekule: O=C1NC(=O)C2=C1C=CC(C1=CC=C3OCN(C4=CC=C(C5=CC=CC=C5)C=C4)COC3=C1)=C2
inchi: InChI=1S/C28H20N2O4/c31-27-23-12-8-20(14-24(23)28(32)29-27)21-9-13-25-26(15-21)34-17-30(16-33-25)22-10-6-19(7-11-22)18-4-2-1-3-5-18/h1-15H,16-17H2,(H,29,31,32)
inchiKey: RZWZJHDZHCGIEZ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6]4:[#6](-[#8]-[#6]-[#7](-[#6]5:[#6]:[#6]:[#6](-[#6]6:[#6]:[#6]:[#6]:[#6]:[#6]:6):[#6]:[#6]:5)-[#6]-[#8]-4):[#6]:3):[#6]:2)-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]2:[#6](:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6]4:[#6](-[#8]-[#6]-[#7](-[#6]5:[#6]:[#6]:[#6](-[#6]6:[#6]:[#6]:[#6]:[#6]:[#6]:6):[#6]:[#6]:5)-[#6]-[#8]-4):[#6]:3):[#6]:2)-[#6](-[#7]-1)=[#8]
morpholine-2,6-diylpyridine-3,5-diylthianthrene: C(C=C1S2)(C3=CN=CC(C4CNCCO4)=C3)=CC=C1SC5=C2C=CC=C5
smiles_non_kekule: c1ccc2c(c1)Sc1ccc(-c3cncc(C4CNCCO4)c3)cc1S2
smiles_kekule: C1=CC2=C(C=C1)SC1=C(C=CC(C3=CN=CC(C4CNCCO4)=C3)=C1)S2
inchi: InChI=1S/C21H18N2OS2/c1-2-4-19-18(3-1)25-20-6-5-14(10-21(20)26-19)15-9-16(12-23-11-15)17-13-22-7-8-24-17/h1-6,9-12,17,22H,7-8,13H2
inchiKey: IVFOQLXSZCEFSE-UHFFFAOYSA-N
smarts: [#6]1(:[#6]:[#6]2-[#16]-[#6]3:[#6](-[#16]-[#6]:2:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:3)-[#6]1:[#6]:[#7]:[#6]:[#6](-[#6]2-[#6]-[#7]-[#6]-[#6]-[#8]-2):[#6]:1
smarts_isomeric: [#6]1(:[#6]:[#6]2-[#16]-[#6]3:[#6](-[#16]-[#6]:2:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:3)-[#6]1:[#6]:[#7]:[#6]:[#6](-[#6]2-[#6]-[#7]-[#6]-[#6]-[#8]-2):[#6]:1
smiles_kekule: C1=CC2=C(C=C1)SC1=C(C=CC(C3=CN=CC(C4CNCCO4)=C3)=C1)S2
inchi: InChI=1S/C21H18N2OS2/c1-2-4-19-18(3-1)25-20-6-5-14(10-21(20)26-19)15-9-16(12-23-11-15)17-13-22-7-8-24-17/h1-6,9-12,17,22H,7-8,13H2
inchiKey: IVFOQLXSZCEFSE-UHFFFAOYSA-N
smarts: [#6]1(:[#6]:[#6]2-[#16]-[#6]3:[#6](-[#16]-[#6]:2:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:3)-[#6]1:[#6]:[#7]:[#6]:[#6](-[#6]2-[#6]-[#7]-[#6]-[#6]-[#8]-2):[#6]:1
smarts_isomeric: [#6]1(:[#6]:[#6]2-[#16]-[#6]3:[#6](-[#16]-[#6]:2:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:3)-[#6]1:[#6]:[#7]:[#6]:[#6](-[#6]2-[#6]-[#7]-[#6]-[#6]-[#8]-2):[#6]:1
naphthalene-1,4-phenylenecyclohexane: C12=CC=CC=C1C=C(C3=CC=CC(C4CCCCC4)=C3)C=C2
smiles_non_kekule: c1cc(-c2ccc3ccccc3c2)cc(C2CCCCC2)c1
smiles_kekule: C1=CC(C2CCCCC2)=CC(C2=CC3=CC=CC=C3C=C2)=C1
inchi: InChI=1S/C22H22/c1-2-7-17(8-3-1)20-11-6-12-21(15-20)22-14-13-18-9-4-5-10-19(18)16-22/h4-6,9-17H,1-3,7-8H2
inchiKey: JCFTXFUKSYJKDH-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]-3):[#6]:1):[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]-3):[#6]:1):[#6]:[#6]:2
smiles_kekule: C1=CC(C2CCCCC2)=CC(C2=CC3=CC=CC=C3C=C2)=C1
inchi: InChI=1S/C22H22/c1-2-7-17(8-3-1)20-11-6-12-21(15-20)22-14-13-18-9-4-5-10-19(18)16-22/h4-6,9-17H,1-3,7-8H2
inchiKey: JCFTXFUKSYJKDH-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]-3):[#6]:1):[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]-3):[#6]:1):[#6]:[#6]:2
pyridine-1,4-phenylenecyclopentane: C1(C2=CC=CC(C3CCCC3)=C2)=CC=CN=C1
smiles_non_kekule: c1cncc(-c2cccc(C3CCCC3)c2)c1
smiles_kekule: C1=CN=CC(C2=CC=CC(C3CCCC3)=C2)=C1
inchi: InChI=1S/C16H17N/c1-2-6-13(5-1)14-7-3-8-15(11-14)16-9-4-10-17-12-16/h3-4,7-13H,1-2,5-6H2
inchiKey: QIZVAWMKIHNKMA-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CN=CC(C2=CC=CC(C3CCCC3)=C2)=C1
inchi: InChI=1S/C16H17N/c1-2-6-13(5-1)14-7-3-8-15(11-14)16-9-4-10-17-12-16/h3-4,7-13H,1-2,5-6H2
inchiKey: QIZVAWMKIHNKMA-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
pyridine-4H-1,2,4-triazole-3,5-diylmethylene: CC(N1)=NN=C1C2=NC=CC=C2
smiles_non_kekule: Cc1nnc(-c2ccccn2)[nH]1
smiles_kekule: CC1=NN=C(C2=NC=CC=C2)N1
inchi: InChI=1S/C8H8N4/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3,(H,10,11,12)
inchiKey: BJDVHKDTPXZGEZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7H]:[#6](:[#7]:[#7]:1)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#7H]:[#6](:[#7]:[#7]:1)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=NN=C(C2=NC=CC=C2)N1
inchi: InChI=1S/C8H8N4/c1-6-10-8(12-11-6)7-4-2-3-5-9-7/h2-5H,1H3,(H,10,11,12)
inchiKey: BJDVHKDTPXZGEZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7H]:[#6](:[#7]:[#7]:1)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#7H]:[#6](:[#7]:[#7]:1)-[#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1
oxyspiro[3.5]nona-2,5-diene-7,1-diylcyclohex-4-ene-1,3-diyl: OC1C=CC2(CCC2C3CC=CCC3)CC1
smiles_non_kekule: OC1C=CC2(CC1)CCC2C1CC=CCC1
smiles_kekule: OC1C=CC2(CC1)CCC2C1CC=CCC1
inchi: InChI=1S/C15H22O/c16-13-6-9-15(10-7-13)11-8-14(15)12-4-2-1-3-5-12/h1-2,6,9,12-14,16H,3-5,7-8,10-11H2
inchiKey: IBXDBPWPUFMAAA-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]=[#6]-[#6]2(-[#6]-[#6]-[#6]-2-[#6]2-[#6]-[#6]=[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]=[#6]-[#6]2(-[#6]-[#6]-[#6]-2-[#6]2-[#6]-[#6]=[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smiles_kekule: OC1C=CC2(CC1)CCC2C1CC=CCC1
inchi: InChI=1S/C15H22O/c16-13-6-9-15(10-7-13)11-8-14(15)12-4-2-1-3-5-12/h1-2,6,9,12-14,16H,3-5,7-8,10-11H2
inchiKey: IBXDBPWPUFMAAA-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]=[#6]-[#6]2(-[#6]-[#6]-[#6]-2-[#6]2-[#6]-[#6]=[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]=[#6]-[#6]2(-[#6]-[#6]-[#6]-2-[#6]2-[#6]-[#6]=[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
piperidine-oxymethylene: COC1NCCCC1
smiles_non_kekule: COC1CCCCN1
smiles_kekule: COC1CCCCN1
inchi: InChI=1S/C6H13NO/c1-8-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
inchiKey: DNYWGUIJLFDIPD-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#8]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: COC1CCCCN1
inchi: InChI=1S/C6H13NO/c1-8-6-4-2-3-5-7-6/h6-7H,2-5H2,1H3
inchiKey: DNYWGUIJLFDIPD-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#8]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
pyridine-methyleneoxy-1,4-phenylene: C1(OCC2=NC=CC=C2)=CC=CC=C1
smiles_non_kekule: c1ccc(OCc2ccccn2)cc1
smiles_kekule: C1=CC=C(OCC2=NC=CC=C2)C=C1
inchi: InChI=1S/C12H11NO/c1-2-7-12(8-3-1)14-10-11-6-4-5-9-13-11/h1-9H,10H2
inchiKey: HEMZNKOBGSXYFU-UHFFFAOYSA-N
smarts: [#6]1(-[#8]-[#6]-[#6]2:[#7]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#8]-[#6]-[#6]2:[#7]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(OCC2=NC=CC=C2)C=C1
inchi: InChI=1S/C12H11NO/c1-2-7-12(8-3-1)14-10-11-6-4-5-9-13-11/h1-9H,10H2
inchiKey: HEMZNKOBGSXYFU-UHFFFAOYSA-N
smarts: [#6]1(-[#8]-[#6]-[#6]2:[#7]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#8]-[#6]-[#6]2:[#7]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
imino(1-chloro-2-oxoethylene)(4-nitro-1,3-phenylene)(3-bromopropane): NC(C(C1=CC=C([N+]([O-])=O)C(CCBr)=C1)=O)Cl
smiles_non_kekule: NC(Cl)C(=O)c1ccc([N+](=O)[O-])c(CCBr)c1
smiles_kekule: NC(Cl)C(=O)C1=CC=C([N+](=O)[O-])C(CCBr)=C1
inchi: InChI=1S/C10H10BrClN2O3/c11-4-3-6-5-7(9(15)10(12)13)1-2-8(6)14(16)17/h1-2,5,10H,3-4,13H2
inchiKey: YWUPCMZDFCNBCL-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6](-[#6]-[#6]-[#35]):[#6]:1)=[#8])-[#17]
smarts_isomeric: [#7]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6](-[#6]-[#6]-[#35]):[#6]:1)=[#8])-[#17]
smiles_kekule: NC(Cl)C(=O)C1=CC=C([N+](=O)[O-])C(CCBr)=C1
inchi: InChI=1S/C10H10BrClN2O3/c11-4-3-6-5-7(9(15)10(12)13)1-2-8(6)14(16)17/h1-2,5,10H,3-4,13H2
inchiKey: YWUPCMZDFCNBCL-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6](-[#6]-[#6]-[#35]):[#6]:1)=[#8])-[#17]
smarts_isomeric: [#7]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6](-[#6]-[#6]-[#35]):[#6]:1)=[#8])-[#17]
pyridine-acenaphthylene-3,8-diylpyrrole-diylacenaphthylene: C1(C2=C(C=C3)C(C3=C(C4=CNC=C4C5=C(C=C6)C(C6=CC=C7)=C7C=C5)C=C8)=C8C=C2)=CC=CN=C1
smiles_non_kekule: C1=Cc2c(-c3c[nH]cc3-c3ccc4ccc(-c5cccnc5)c5c4c3C=C5)ccc3cccc1c23
smiles_kekule: C1=CC2=C(C3=CNC=C3C3=CC=C4C=CC(C5=CC=CN=C5)=C5C=CC3=C54)C=CC3=CC=CC1=C23
inchi: InChI=1S/C33H20N2/c1-3-20-7-11-25(28-13-9-21(4-1)32(20)28)30-18-35-19-31(30)26-12-8-22-6-10-24(23-5-2-16-34-17-23)27-14-15-29(26)33(22)27/h1-19,35H
inchiKey: VGOXLDCDNOXBRQ-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]3-[#6]=[#6]-[#6]4:[#6]:3:[#6](:[#6]:[#6]:[#6]:4-[#6]3:[#6]:[#7H]:[#6]:[#6]:3-[#6]3:[#6]4-[#6]=[#6]-[#6]5:[#6]:4:[#6](:[#6]:[#6]:[#6]:5):[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]3-[#6]=[#6]-[#6]4:[#6]:3:[#6](:[#6]:[#6]:[#6]:4-[#6]3:[#6]:[#7H]:[#6]:[#6]:3-[#6]3:[#6]4-[#6]=[#6]-[#6]5:[#6]:4:[#6](:[#6]:[#6]:[#6]:5):[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CC2=C(C3=CNC=C3C3=CC=C4C=CC(C5=CC=CN=C5)=C5C=CC3=C54)C=CC3=CC=CC1=C23
inchi: InChI=1S/C33H20N2/c1-3-20-7-11-25(28-13-9-21(4-1)32(20)28)30-18-35-19-31(30)26-12-8-22-6-10-24(23-5-2-16-34-17-23)27-14-15-29(26)33(22)27/h1-19,35H
inchiKey: VGOXLDCDNOXBRQ-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]3-[#6]=[#6]-[#6]4:[#6]:3:[#6](:[#6]:[#6]:[#6]:4-[#6]3:[#6]:[#7H]:[#6]:[#6]:3-[#6]3:[#6]4-[#6]=[#6]-[#6]5:[#6]:4:[#6](:[#6]:[#6]:[#6]:5):[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]3-[#6]=[#6]-[#6]4:[#6]:3:[#6](:[#6]:[#6]:[#6]:4-[#6]3:[#6]:[#7H]:[#6]:[#6]:3-[#6]3:[#6]4-[#6]=[#6]-[#6]5:[#6]:4:[#6](:[#6]:[#6]:[#6]:5):[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
pyridine-(phenylmethylene)iminocyclohexane: C1(C(NC2CCCCC2)C3=CC=CC=C3)=CC=CC=N1
smiles_non_kekule: c1ccc(C(NC2CCCCC2)c2ccccn2)cc1
smiles_kekule: C1=CC=C(C(NC2CCCCC2)C2=CC=CC=N2)C=C1
inchi: InChI=1S/C18H22N2/c1-3-9-15(10-4-1)18(17-13-7-8-14-19-17)20-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,18,20H,2,5-6,11-12H2
inchiKey: SDCGVWYLSKFYGT-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1(-[#6](-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: C1=CC=C(C(NC2CCCCC2)C2=CC=CC=N2)C=C1
inchi: InChI=1S/C18H22N2/c1-3-9-15(10-4-1)18(17-13-7-8-14-19-17)20-16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,18,20H,2,5-6,11-12H2
inchiKey: SDCGVWYLSKFYGT-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1(-[#6](-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#7]:1
(methylimino)methyleneimino-1,3-phenylene: CNCNC1=CC=CC=C1
smiles_non_kekule: CNCNc1ccccc1
smiles_kekule: CNCNC1=CC=CC=C1
inchi: InChI=1S/C8H12N2/c1-9-7-10-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
inchiKey: ZZPULERNRAIIFC-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CNCNC1=CC=CC=C1
inchi: InChI=1S/C8H12N2/c1-9-7-10-8-5-3-2-4-6-8/h2-6,9-10H,7H2,1H3
inchiKey: ZZPULERNRAIIFC-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyridine-diyliminocyclohexane(phenylmethylene): C1(NC2CCC(CC3=CC=CC=C3)CC2)=CC=CC=N1
smiles_non_kekule: c1ccc(CC2CCC(Nc3ccccn3)CC2)cc1
smiles_kekule: C1=CC=C(CC2CCC(NC3=CC=CC=N3)CC2)C=C1
inchi: InChI=1S/C18H22N2/c1-2-6-15(7-3-1)14-16-9-11-17(12-10-16)20-18-8-4-5-13-19-18/h1-8,13,16-17H,9-12,14H2,(H,19,20)
inchiKey: WIWRDPNJQXJENN-UHFFFAOYSA-N
smarts: [#6]1(-[#7]-[#6]2-[#6]-[#6]-[#6](-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1(-[#7]-[#6]2-[#6]-[#6]-[#6](-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: C1=CC=C(CC2CCC(NC3=CC=CC=N3)CC2)C=C1
inchi: InChI=1S/C18H22N2/c1-2-6-15(7-3-1)14-16-9-11-17(12-10-16)20-18-8-4-5-13-19-18/h1-8,13,16-17H,9-12,14H2,(H,19,20)
inchiKey: WIWRDPNJQXJENN-UHFFFAOYSA-N
smarts: [#6]1(-[#7]-[#6]2-[#6]-[#6]-[#6](-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1(-[#7]-[#6]2-[#6]-[#6]-[#6](-[#6]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3)-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#7]:1
imino(1-oxoethylene)silanediylpropane: NC(C[Si](C)(C)C)=O
smiles_non_kekule: C[Si](C)(C)CC(N)=O
smiles_kekule: C[Si](C)(C)CC(N)=O
inchi: InChI=1S/C5H13NOSi/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H2,6,7)
inchiKey: MDQHTWMXYBVSHU-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]-[Si](-[#6])(-[#6])-[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]-[Si](-[#6])(-[#6])-[#6])=[#8]
smiles_kekule: C[Si](C)(C)CC(N)=O
inchi: InChI=1S/C5H13NOSi/c1-8(2,3)4-5(6)7/h4H2,1-3H3,(H2,6,7)
inchiKey: MDQHTWMXYBVSHU-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]-[Si](-[#6])(-[#6])-[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]-[Si](-[#6])(-[#6])-[#6])=[#8]
pyridine-cyclohexane-oxypropane: CCCOC(CCC1)CC1C2=CC=CN=C2
smiles_non_kekule: CCCOC1CCCC(c2cccnc2)C1
smiles_kekule: CCCOC1CCCC(C2=CC=CN=C2)C1
inchi: InChI=1S/C14H21NO/c1-2-9-16-14-7-3-5-12(10-14)13-6-4-8-15-11-13/h4,6,8,11-12,14H,2-3,5,7,9-10H2,1H3
inchiKey: AEBPMIHETQWLIO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#8]-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#8]-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: CCCOC1CCCC(C2=CC=CN=C2)C1
inchi: InChI=1S/C14H21NO/c1-2-9-16-14-7-3-5-12(10-14)13-6-4-8-15-11-13/h4,6,8,11-12,14H,2-3,5,7,9-10H2,1H3
inchiKey: AEBPMIHETQWLIO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#8]-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#8]-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
sulfaneethylenesulfanediyl(2-amino-4-carboxypentane): SCCSC(N)CC(C)C(O)=O
smiles_non_kekule: CC(CC(N)SCCS)C(=O)O
smiles_kekule: CC(CC(N)SCCS)C(=O)O
inchi: InChI=1S/C7H15NO2S2/c1-5(7(9)10)4-6(8)12-3-2-11/h5-6,11H,2-4,8H2,1H3,(H,9,10)
inchiKey: LCRYPQJBTMKOQR-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]-[#16]-[#6](-[#7])-[#6]-[#6](-[#6])-[#6](-[#8])=[#8]
smarts_isomeric: [#16]-[#6]-[#6]-[#16]-[#6](-[#7])-[#6]-[#6](-[#6])-[#6](-[#8])=[#8]
smiles_kekule: CC(CC(N)SCCS)C(=O)O
inchi: InChI=1S/C7H15NO2S2/c1-5(7(9)10)4-6(8)12-3-2-11/h5-6,11H,2-4,8H2,1H3,(H,9,10)
inchiKey: LCRYPQJBTMKOQR-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]-[#16]-[#6](-[#7])-[#6]-[#6](-[#6])-[#6](-[#8])=[#8]
smarts_isomeric: [#16]-[#6]-[#6]-[#16]-[#6](-[#7])-[#6]-[#6](-[#6])-[#6](-[#8])=[#8]
sulfaneethylenesulfanediyl(4-amino-1-carboxypentane): SCCSC(C(O)=O)CC(N)C
smiles_non_kekule: CC(N)CC(SCCS)C(=O)O
smiles_kekule: CC(N)CC(SCCS)C(=O)O
inchi: InChI=1S/C7H15NO2S2/c1-5(8)4-6(7(9)10)12-3-2-11/h5-6,11H,2-4,8H2,1H3,(H,9,10)
inchiKey: HEBYGZJJNUMGQE-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]-[#16]-[#6](-[#6](-[#8])=[#8])-[#6]-[#6](-[#7])-[#6]
smarts_isomeric: [#16]-[#6]-[#6]-[#16]-[#6](-[#6](-[#8])=[#8])-[#6]-[#6](-[#7])-[#6]
smiles_kekule: CC(N)CC(SCCS)C(=O)O
inchi: InChI=1S/C7H15NO2S2/c1-5(8)4-6(7(9)10)12-3-2-11/h5-6,11H,2-4,8H2,1H3,(H,9,10)
inchiKey: HEBYGZJJNUMGQE-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]-[#16]-[#6](-[#6](-[#8])=[#8])-[#6]-[#6](-[#7])-[#6]
smarts_isomeric: [#16]-[#6]-[#6]-[#16]-[#6](-[#6](-[#8])=[#8])-[#6]-[#6](-[#7])-[#6]
pyridine-methylenepyridine(tetrahydropyran): C1(CC2=CN=CC(C3COCCC3)=C2)=CC=CN=C1
smiles_non_kekule: c1cncc(Cc2cncc(C3CCCOC3)c2)c1
smiles_kekule: C1=CN=CC(CC2=CN=CC(C3CCCOC3)=C2)=C1
inchi: InChI=1S/C16H18N2O/c1-3-13(9-17-5-1)7-14-8-16(11-18-10-14)15-4-2-6-19-12-15/h1,3,5,8-11,15H,2,4,6-7,12H2
inchiKey: KJPMMIJSBNEXIL-UHFFFAOYSA-N
smarts: [#6]1(-[#6]-[#6]2:[#6]:[#7]:[#6]:[#6](-[#6]3-[#6]-[#8]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]-[#6]2:[#6]:[#7]:[#6]:[#6](-[#6]3-[#6]-[#8]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CN=CC(CC2=CN=CC(C3CCCOC3)=C2)=C1
inchi: InChI=1S/C16H18N2O/c1-3-13(9-17-5-1)7-14-8-16(11-18-10-14)15-4-2-6-19-12-15/h1,3,5,8-11,15H,2,4,6-7,12H2
inchiKey: KJPMMIJSBNEXIL-UHFFFAOYSA-N
smarts: [#6]1(-[#6]-[#6]2:[#6]:[#7]:[#6]:[#6](-[#6]3-[#6]-[#8]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1(-[#6]-[#6]2:[#6]:[#7]:[#6]:[#6](-[#6]3-[#6]-[#8]-[#6]-[#6]-[#6]-3):[#6]:2):[#6]:[#6]:[#6]:[#7]:[#6]:1
sulfane(2-chloropropane)sulfanepropane: SCC(CSCCC)Cl
smiles_non_kekule: CCCSCC(Cl)CS
smiles_kekule: CCCSCC(Cl)CS
inchi: InChI=1S/C6H13ClS2/c1-2-3-9-5-6(7)4-8/h6,8H,2-5H2,1H3
inchiKey: NOMBJGRFSLXLTD-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6])-[#17]
smarts_isomeric: [#16]-[#6]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6])-[#17]
smiles_kekule: CCCSCC(Cl)CS
inchi: InChI=1S/C6H13ClS2/c1-2-3-9-5-6(7)4-8/h6,8H,2-5H2,1H3
inchiKey: NOMBJGRFSLXLTD-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6])-[#17]
smarts_isomeric: [#16]-[#6]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6])-[#17]
pyridine-carbonyloxymethylene: O=C(OC)C1=CC=CN=C1
smiles_non_kekule: COC(=O)c1cccnc1
smiles_kekule: COC(=O)C1=CC=CN=C1
inchi: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
inchiKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: COC(=O)C1=CC=CN=C1
inchi: InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
inchiKey: YNBADRVTZLEFNH-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
1,3-phenylene(1-bromoethylene)cyclohexane(2-butylethylene): BrC(C1CCCC(C(CCC)C)C1)C2=CC=CC=C2
smiles_non_kekule: CCCC(C)C1CCCC(C(Br)c2ccccc2)C1
smiles_kekule: CCCC(C)C1CCCC(C(Br)C2=CC=CC=C2)C1
inchi: InChI=1S/C18H27Br/c1-3-8-14(2)16-11-7-12-17(13-16)18(19)15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,3,7-8,11-13H2,1-2H3
inchiKey: XRURTEIBZONPMB-UHFFFAOYSA-N
smarts: [#35]-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6])-[#6])-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#35]-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6])-[#6])-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCCC(C)C1CCCC(C(Br)C2=CC=CC=C2)C1
inchi: InChI=1S/C18H27Br/c1-3-8-14(2)16-11-7-12-17(13-16)18(19)15-9-5-4-6-10-15/h4-6,9-10,14,16-18H,3,7-8,11-13H2,1-2H3
inchiKey: XRURTEIBZONPMB-UHFFFAOYSA-N
smarts: [#35]-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6])-[#6])-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#35]-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6](-[#6]-[#6]-[#6])-[#6])-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
oxy(1,1-dichloroethylene)imino(1-oxoethylene): OC(Cl)(CNCOC)Cl
smiles_non_kekule: COCNCC(O)(Cl)Cl
smiles_kekule: COCNCC(O)(Cl)Cl
inchi: InChI=1S/C4H9Cl2NO2/c1-9-3-7-2-4(5,6)8/h7-8H,2-3H2,1H3
inchiKey: HBGBRAOGPBNTFS-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#17])(-[#6]-[#7]-[#6]-[#8]-[#6])-[#17]
smarts_isomeric: [#8]-[#6](-[#17])(-[#6]-[#7]-[#6]-[#8]-[#6])-[#17]
smiles_kekule: COCNCC(O)(Cl)Cl
inchi: InChI=1S/C4H9Cl2NO2/c1-9-3-7-2-4(5,6)8/h7-8H,2-3H2,1H3
inchiKey: HBGBRAOGPBNTFS-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#17])(-[#6]-[#7]-[#6]-[#8]-[#6])-[#17]
smarts_isomeric: [#8]-[#6](-[#17])(-[#6]-[#7]-[#6]-[#8]-[#6])-[#17]
sulfane(1-chloroethylene)-1,3-phenylene(1-chloroethylene): SC(CC1=CC(C(C)Cl)=CC=C1)Cl
smiles_non_kekule: CC(Cl)c1cccc(CC(S)Cl)c1
smiles_kekule: CC(Cl)C1=CC=CC(CC(S)Cl)=C1
inchi: InChI=1S/C10H12Cl2S/c1-7(11)9-4-2-3-8(5-9)6-10(12)13/h2-5,7,10,13H,6H2,1H3
inchiKey: QYKLZLATABEILP-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#6]-[#6]1:[#6]:[#6](-[#6](-[#6])-[#17]):[#6]:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#16]-[#6](-[#6]-[#6]1:[#6]:[#6](-[#6](-[#6])-[#17]):[#6]:[#6]:[#6]:1)-[#17]
smiles_kekule: CC(Cl)C1=CC=CC(CC(S)Cl)=C1
inchi: InChI=1S/C10H12Cl2S/c1-7(11)9-4-2-3-8(5-9)6-10(12)13/h2-5,7,10,13H,6H2,1H3
inchiKey: QYKLZLATABEILP-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#6]-[#6]1:[#6]:[#6](-[#6](-[#6])-[#17]):[#6]:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#16]-[#6](-[#6]-[#6]1:[#6]:[#6](-[#6](-[#6])-[#17]):[#6]:[#6]:[#6]:1)-[#17]
sulfane(1-iodoethylene)sulfane(5-bromo-3-chloropentane): SC(CSCCC(CCBr)Cl)I
smiles_non_kekule: SC(I)CSCCC(Cl)CCBr
smiles_kekule: SC(I)CSCCC(Cl)CCBr
inchi: InChI=1S/C7H13BrClIS2/c8-3-1-6(9)2-4-12-5-7(10)11/h6-7,11H,1-5H2
inchiKey: WAIFEYRKUWOXSB-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6](-[#6]-[#6]-[#35])-[#17])-[#53]
smarts_isomeric: [#16]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6](-[#6]-[#6]-[#35])-[#17])-[#53]
smiles_kekule: SC(I)CSCCC(Cl)CCBr
inchi: InChI=1S/C7H13BrClIS2/c8-3-1-6(9)2-4-12-5-7(10)11/h6-7,11H,1-5H2
inchiKey: WAIFEYRKUWOXSB-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6](-[#6]-[#6]-[#35])-[#17])-[#53]
smarts_isomeric: [#16]-[#6](-[#6]-[#16]-[#6]-[#6]-[#6](-[#6]-[#6]-[#35])-[#17])-[#53]
oxymethylene-ONN-azoxy(chloromethylene): OCN(O)-NCCl
smiles_non_kekule: OCN(O)NCCl
smiles_kekule: OCN(O)NCCl
inchi: InChI=1S/C2H7ClN2O2/c3-1-4-5(7)2-6/h4,6-7H,1-2H2
inchiKey: ZPMWHEJSPIDKBH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#7](-[#8])-[#7]-[#6]-[#17]
smarts_isomeric: [#8]-[#6]-[#7](-[#8])-[#7]-[#6]-[#17]
smiles_kekule: OCN(O)NCCl
inchi: InChI=1S/C2H7ClN2O2/c3-1-4-5(7)2-6/h4,6-7H,1-2H2
inchiKey: ZPMWHEJSPIDKBH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#7](-[#8])-[#7]-[#6]-[#17]
smarts_isomeric: [#8]-[#6]-[#7](-[#8])-[#7]-[#6]-[#17]
(3-chlorobiphenyl)methylene(3-chloro-1,4-phenylene)methylene: ClC1=CC(C2=CC=C(C3=CC=C(C)C(Cl)=C3)C=C2)=CC=C1
smiles_non_kekule: Cc1ccc(-c2ccc(-c3cccc(Cl)c3)cc2)cc1Cl
smiles_kekule: CC1=CC=C(C2=CC=C(C3=CC=CC(Cl)=C3)C=C2)C=C1Cl
inchi: InChI=1S/C19H14Cl2/c1-13-5-6-17(12-19(13)21)15-9-7-14(8-10-15)16-3-2-4-18(20)11-16/h2-12H,1H3
inchiKey: WDFOXWNOFLFVFO-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6](-[#6]):[#6](-[#17]):[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:1
smarts_isomeric: [#17]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6](-[#6]):[#6](-[#17]):[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=C(C2=CC=C(C3=CC=CC(Cl)=C3)C=C2)C=C1Cl
inchi: InChI=1S/C19H14Cl2/c1-13-5-6-17(12-19(13)21)15-9-7-14(8-10-15)16-3-2-4-18(20)11-16/h2-12H,1H3
inchiKey: WDFOXWNOFLFVFO-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6](-[#6]):[#6](-[#17]):[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:1
smarts_isomeric: [#17]-[#6]1:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]3:[#6]:[#6]:[#6](-[#6]):[#6](-[#17]):[#6]:3):[#6]:[#6]:2):[#6]:[#6]:[#6]:1
imino(x-methyl-1,3-phenylene)iminomalonyl: NC1=CC(C)=CC(NC(CC=O)=O)=C1
smiles_non_kekule: Cc1cc(N)cc(NC(=O)CC=O)c1
smiles_kekule: CC1=CC(NC(=O)CC=O)=CC(N)=C1
inchi: InChI=1S/C10H12N2O2/c1-7-4-8(11)6-9(5-7)12-10(14)2-3-13/h3-6H,2,11H2,1H3,(H,12,14)
inchiKey: ADQZDRXLCUKIFT-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#7]-[#6](-[#6]-[#6]=[#8])=[#8]):[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#7]-[#6](-[#6]-[#6]=[#8])=[#8]):[#6]:1
smiles_kekule: CC1=CC(NC(=O)CC=O)=CC(N)=C1
inchi: InChI=1S/C10H12N2O2/c1-7-4-8(11)6-9(5-7)12-10(14)2-3-13/h3-6H,2,11H2,1H3,(H,12,14)
inchiKey: ADQZDRXLCUKIFT-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#7]-[#6](-[#6]-[#6]=[#8])=[#8]):[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#7]-[#6](-[#6]-[#6]=[#8])=[#8]):[#6]:1
oxyhexane-oxycarbonylimino(methylphenylene)iminocarbonyl: OCCCCCCOC(NC1=CC(C)=C(NC=O)C=C1)=O
smiles_non_kekule: Cc1cc(NC(=O)OCCCCCCO)ccc1NC=O
smiles_kekule: CC1=C(NC=O)C=CC(NC(=O)OCCCCCCO)=C1
inchi: InChI=1S/C15H22N2O4/c1-12-10-13(6-7-14(12)16-11-19)17-15(20)21-9-5-3-2-4-8-18/h6-7,10-11,18H,2-5,8-9H2,1H3,(H,16,19)(H,17,20)
inchiKey: OCZPPQVKQUJRPA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-[#6]1:[#6]:[#6](-[#6]):[#6](-[#7]-[#6]=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-[#6]1:[#6]:[#6](-[#6]):[#6](-[#7]-[#6]=[#8]):[#6]:[#6]:1)=[#8]
smiles_kekule: CC1=C(NC=O)C=CC(NC(=O)OCCCCCCO)=C1
inchi: InChI=1S/C15H22N2O4/c1-12-10-13(6-7-14(12)16-11-19)17-15(20)21-9-5-3-2-4-8-18/h6-7,10-11,18H,2-5,8-9H2,1H3,(H,16,19)(H,17,20)
inchiKey: OCZPPQVKQUJRPA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-[#6]1:[#6]:[#6](-[#6]):[#6](-[#7]-[#6]=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6](-[#7]-[#6]1:[#6]:[#6](-[#6]):[#6](-[#7]-[#6]=[#8]):[#6]:[#6]:1)=[#8]
2,4,8,10-tetraoxaspiro[5.5]undecane-oxyhexane-1,6-diyloxy: CC1OCC2(COC(OCCCCCCO)OC2)CO1
smiles_non_kekule: CC1OCC2(CO1)COC(OCCCCCCO)OC2
smiles_kekule: CC1OCC2(CO1)COC(OCCCCCCO)OC2
inchi: InChI=1S/C14H26O6/c1-12-17-8-14(9-18-12)10-19-13(20-11-14)16-7-5-3-2-4-6-15/h12-13,15H,2-11H2,1H3
inchiKey: NWQJOHGZOWSTBN-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6]-[#6]2(-[#6]-[#8]-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8])-[#8]-[#6]-2)-[#6]-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#8]-[#6]-[#6]2(-[#6]-[#8]-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8])-[#8]-[#6]-2)-[#6]-[#8]-1
smiles_kekule: CC1OCC2(CO1)COC(OCCCCCCO)OC2
inchi: InChI=1S/C14H26O6/c1-12-17-8-14(9-18-12)10-19-13(20-11-14)16-7-5-3-2-4-6-15/h12-13,15H,2-11H2,1H3
inchiKey: NWQJOHGZOWSTBN-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6]-[#6]2(-[#6]-[#8]-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8])-[#8]-[#6]-2)-[#6]-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#8]-[#6]-[#6]2(-[#6]-[#8]-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8])-[#8]-[#6]-2)-[#6]-[#8]-1
pyridine-methylenepyrrole-oxymethylene: COC1=CNC=C1CC2=CC=CN=C2
smiles_non_kekule: COc1c[nH]cc1Cc1cccnc1
smiles_kekule: COC1=CNC=C1CC1=CC=CN=C1
inchi: InChI=1S/C11H12N2O/c1-14-11-8-13-7-10(11)5-9-3-2-4-12-6-9/h2-4,6-8,13H,5H2,1H3
inchiKey: TWOYFVOAVSWQNC-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#7H]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#7H]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: COC1=CNC=C1CC1=CC=CN=C1
inchi: InChI=1S/C11H12N2O/c1-14-11-8-13-7-10(11)5-9-3-2-4-12-6-9/h2-4,6-8,13H,5H2,1H3
inchiKey: TWOYFVOAVSWQNC-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#7H]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#7H]:[#6]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
oxymethyleneiminocarbonylsulfane-1,3-phenyleneethylene: COCNC(SC1=CC=CC(CC)=C1)=O
smiles_non_kekule: CCc1cccc(SC(=O)NCOC)c1
smiles_kekule: CCC1=CC(SC(=O)NCOC)=CC=C1
inchi: InChI=1S/C11H15NO2S/c1-3-9-5-4-6-10(7-9)15-11(13)12-8-14-2/h4-7H,3,8H2,1-2H3,(H,12,13)
inchiKey: STKHDCIRUNXPKS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#7]-[#6](-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]):[#6]:1)=[#8]
smarts_isomeric: [#6]-[#8]-[#6]-[#7]-[#6](-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]):[#6]:1)=[#8]
smiles_kekule: CCC1=CC(SC(=O)NCOC)=CC=C1
inchi: InChI=1S/C11H15NO2S/c1-3-9-5-4-6-10(7-9)15-11(13)12-8-14-2/h4-7H,3,8H2,1-2H3,(H,12,13)
inchiKey: STKHDCIRUNXPKS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#7]-[#6](-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]):[#6]:1)=[#8]
smarts_isomeric: [#6]-[#8]-[#6]-[#7]-[#6](-[#16]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#6]):[#6]:1)=[#8]
oxyiminomethylenehydrazine-methylene: ONCNNC
smiles_non_kekule: CNNCNO
smiles_kekule: CNNCNO
inchi: InChI=1S/C2H9N3O/c1-3-4-2-5-6/h3-6H,2H2,1H3
inchiKey: SICMIUMDHKFUAR-UHFFFAOYSA-N
smarts: [#8]-[#7]-[#6]-[#7]-[#7]-[#6]
smarts_isomeric: [#8]-[#7]-[#6]-[#7]-[#7]-[#6]
smiles_kekule: CNNCNO
inchi: InChI=1S/C2H9N3O/c1-3-4-2-5-6/h3-6H,2H2,1H3
inchiKey: SICMIUMDHKFUAR-UHFFFAOYSA-N
smarts: [#8]-[#7]-[#6]-[#7]-[#7]-[#6]
smarts_isomeric: [#8]-[#7]-[#6]-[#7]-[#7]-[#6]
piperidine-methylenepiperidine-4,2-diylcyclopentane-ethylenecyclopentane-1,2-diylmethylene: CC(C1)CCC1CC(C2)CCC2C(C3)NCCC3CC4NCCCC4
smiles_non_kekule: CC1CCC(CC2CCC(C3CC(CC4CCCCN4)CCN3)C2)C1
smiles_kekule: CC1CCC(CC2CCC(C3CC(CC4CCCCN4)CCN3)C2)C1
inchi: InChI=1S/C23H42N2/c1-17-5-6-18(12-17)13-19-7-8-21(14-19)23-16-20(9-11-25-23)15-22-4-2-3-10-24-22/h17-25H,2-16H2,1H3
inchiKey: DJIXAJFRPSVJQG-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]1-[#6]-[#6](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]1-[#6]-[#6](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC1CCC(CC2CCC(C3CC(CC4CCCCN4)CCN3)C2)C1
inchi: InChI=1S/C23H42N2/c1-17-5-6-18(12-17)13-19-7-8-21(14-19)23-16-20(9-11-25-23)15-22-4-2-3-10-24-22/h17-25H,2-16H2,1H3
inchiKey: DJIXAJFRPSVJQG-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]1-[#6]-[#6](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]-[#6]1-[#6]-[#6](-[#6]-[#6]-1)-[#6]1-[#6]-[#6](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-1
1,3-dioxa-8-thia-5,10-diazadodecane: OCOCNCCSCNCC
smiles_non_kekule: CCNCSCCNCOCO
smiles_kekule: CCNCSCCNCOCO
inchi: InChI=1S/C7H18N2O2S/c1-2-8-6-12-4-3-9-5-11-7-10/h8-10H,2-7H2,1H3
inchiKey: HIOCIEWKGLONDM-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#8]-[#6]-[#7]-[#6]-[#6]-[#16]-[#6]-[#7]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#8]-[#6]-[#7]-[#6]-[#6]-[#16]-[#6]-[#7]-[#6]-[#6]
smiles_kekule: CCNCSCCNCOCO
inchi: InChI=1S/C7H18N2O2S/c1-2-8-6-12-4-3-9-5-11-7-10/h8-10H,2-7H2,1H3
inchiKey: HIOCIEWKGLONDM-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#8]-[#6]-[#7]-[#6]-[#6]-[#16]-[#6]-[#7]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#8]-[#6]-[#7]-[#6]-[#6]-[#16]-[#6]-[#7]-[#6]-[#6]
oxymethyleneoxymethyleneoxymethyleneimino-1,3-phenylenemethyleneiminomethylene: OCOCOCNC1=CC(CNC)=CC=C1
smiles_non_kekule: CNCc1cccc(NCOCOCO)c1
smiles_kekule: CNCC1=CC=CC(NCOCOCO)=C1
inchi: InChI=1S/C11H18N2O3/c1-12-6-10-3-2-4-11(5-10)13-7-15-9-16-8-14/h2-5,12-14H,6-9H2,1H3
inchiKey: URAZGPZFSRDNKA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#8]-[#6]-[#8]-[#6]-[#7]-[#6]1:[#6]:[#6](-[#6]-[#7]-[#6]):[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#8]-[#6]-[#8]-[#6]-[#7]-[#6]1:[#6]:[#6](-[#6]-[#7]-[#6]):[#6]:[#6]:[#6]:1
smiles_kekule: CNCC1=CC=CC(NCOCOCO)=C1
inchi: InChI=1S/C11H18N2O3/c1-12-6-10-3-2-4-11(5-10)13-7-15-9-16-8-14/h2-5,12-14H,6-9H2,1H3
inchiKey: URAZGPZFSRDNKA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#8]-[#6]-[#8]-[#6]-[#7]-[#6]1:[#6]:[#6](-[#6]-[#7]-[#6]):[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#8]-[#6]-[#8]-[#6]-[#7]-[#6]1:[#6]:[#6](-[#6]-[#7]-[#6]):[#6]:[#6]:[#6]:1
pyridine-1,4-phenylenemethyleneoxymethyleneiminomethyleneoxy-1,4-phenylenemethylene: CC(C=C1)=CC=C1OCNCOCC(C=C2)=CC=C2C3=CC=CN=C3
smiles_non_kekule: Cc1ccc(OCNCOCc2ccc(-c3cccnc3)cc2)cc1
smiles_kekule: CC1=CC=C(OCNCOCC2=CC=C(C3=CC=CN=C3)C=C2)C=C1
inchi: InChI=1S/C21H22N2O2/c1-17-4-10-21(11-5-17)25-16-23-15-24-14-18-6-8-19(9-7-18)20-3-2-12-22-13-20/h2-13,23H,14-16H2,1H3
inchiKey: SNCREANTGAVYCC-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#7]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#7]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: CC1=CC=C(OCNCOCC2=CC=C(C3=CC=CN=C3)C=C2)C=C1
inchi: InChI=1S/C21H22N2O2/c1-17-4-10-21(11-5-17)25-16-23-15-24-14-18-6-8-19(9-7-18)20-3-2-12-22-13-20/h2-13,23H,14-16H2,1H3
inchiKey: SNCREANTGAVYCC-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#7]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#7]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
sulfinylmethylenesulfanediylpropane-1,3-diylsulfonyl-1,4-phenylene: SOCSCCCS(=O)(C1=CC=CC=C1)=O
smiles_non_kekule: O=S(=O)(CCCSCOS)c1ccccc1
smiles_kekule: O=S(=O)(CCCSCOS)C1=CC=CC=C1
inchi: InChI=1S/C10H14O3S3/c11-16(12,8-4-7-15-9-13-14)10-5-2-1-3-6-10/h1-3,5-6,14H,4,7-9H2
inchiKey: LYQUDAZUDPGFJK-UHFFFAOYSA-N
smarts: [#16]-[#8]-[#6]-[#16]-[#6]-[#6]-[#6]-[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#16]-[#8]-[#6]-[#16]-[#6]-[#6]-[#6]-[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: O=S(=O)(CCCSCOS)C1=CC=CC=C1
inchi: InChI=1S/C10H14O3S3/c11-16(12,8-4-7-15-9-13-14)10-5-2-1-3-6-10/h1-3,5-6,14H,4,7-9H2
inchiKey: LYQUDAZUDPGFJK-UHFFFAOYSA-N
smarts: [#16]-[#8]-[#6]-[#16]-[#6]-[#6]-[#6]-[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#16]-[#8]-[#6]-[#16]-[#6]-[#6]-[#6]-[#16](=[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
oxyterephthaloylhydrazine-terephthaloyl: OC(C1=CC=C(C(NNC(C2=CC=C(C=O)C=C2)=O)=O)C=C1)=O
smiles_non_kekule: O=Cc1ccc(C(=O)NNC(=O)c2ccc(C(=O)O)cc2)cc1
smiles_kekule: O=CC1=CC=C(C(=O)NNC(=O)C2=CC=C(C(=O)O)C=C2)C=C1
inchi: InChI=1S/C16H12N2O5/c19-9-10-1-3-11(4-2-10)14(20)17-18-15(21)12-5-7-13(8-6-12)16(22)23/h1-9H,(H,17,20)(H,18,21)(H,22,23)
inchiKey: XYNCOPJXFRTAFR-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#7]-[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:2)=[#8])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#7]-[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:2)=[#8])=[#8]):[#6]:[#6]:1)=[#8]
smiles_kekule: O=CC1=CC=C(C(=O)NNC(=O)C2=CC=C(C(=O)O)C=C2)C=C1
inchi: InChI=1S/C16H12N2O5/c19-9-10-1-3-11(4-2-10)14(20)17-18-15(21)12-5-7-13(8-6-12)16(22)23/h1-9H,(H,17,20)(H,18,21)(H,22,23)
inchiKey: XYNCOPJXFRTAFR-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#7]-[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:2)=[#8])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#7]-[#6](-[#6]2:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:2)=[#8])=[#8]):[#6]:[#6]:1)=[#8]
nitrilo-1,4-phenylenenitriloprop-2-en-3-yl-1-ylidene-1,4-phenyleneprop-1-en-1-yl-3-ylidene: NC1=CC=C(N=CC=CC2=CC=C(C=CCC)C=C2)C=C1
smiles_non_kekule: CCC=Cc1ccc(C=CC=Nc2ccc(N)cc2)cc1
smiles_kekule: CCC=CC1=CC=C(C=CC=NC2=CC=C(N)C=C2)C=C1
inchi: InChI=1S/C19H20N2/c1-2-3-5-16-7-9-17(10-8-16)6-4-15-21-19-13-11-18(20)12-14-19/h3-15H,2,20H2,1H3
inchiKey: IPLAWWNSDGZQLH-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#7]=[#6]-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]=[#6]-[#6]-[#6]):[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#7]=[#6]-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]=[#6]-[#6]-[#6]):[#6]:[#6]:2):[#6]:[#6]:1
smiles_kekule: CCC=CC1=CC=C(C=CC=NC2=CC=C(N)C=C2)C=C1
inchi: InChI=1S/C19H20N2/c1-2-3-5-16-7-9-17(10-8-16)6-4-15-21-19-13-11-18(20)12-14-19/h3-15H,2,20H2,1H3
inchiKey: IPLAWWNSDGZQLH-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#7]=[#6]-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]=[#6]-[#6]-[#6]):[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#7]=[#6]-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]=[#6]-[#6]-[#6]):[#6]:[#6]:2):[#6]:[#6]:1
oxycarbonylnitrilopropane-idenenitrilocarbonyl: OC(N=CCC=NC=O)=O
smiles_non_kekule: O=CN=CCC=NC(=O)O
smiles_kekule: O=CN=CCC=NC(=O)O
inchi: InChI=1S/C5H6N2O3/c8-4-6-2-1-3-7-5(9)10/h2-4H,1H2,(H,9,10)
inchiKey: WPQIRAWVHPULNN-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#7]=[#6]-[#6]-[#6]=[#7]-[#6]=[#8])=[#8]
smarts_isomeric: [#8]-[#6](-[#7]=[#6]-[#6]-[#6]=[#7]-[#6]=[#8])=[#8]
smiles_kekule: O=CN=CCC=NC(=O)O
inchi: InChI=1S/C5H6N2O3/c8-4-6-2-1-3-7-5(9)10/h2-4H,1H2,(H,9,10)
inchiKey: WPQIRAWVHPULNN-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#7]=[#6]-[#6]-[#6]=[#7]-[#6]=[#8])=[#8]
smarts_isomeric: [#8]-[#6](-[#7]=[#6]-[#6]-[#6]=[#7]-[#6]=[#8])=[#8]
oxyethyleneiminomethylenesulfanediylethyleneiminocyclohexane: OCCCNCSCCNC1CCCCC1
smiles_non_kekule: OCCCNCSCCNC1CCCCC1
smiles_kekule: OCCCNCSCCNC1CCCCC1
inchi: InChI=1S/C12H26N2OS/c15-9-4-7-13-11-16-10-8-14-12-5-2-1-3-6-12/h12-15H,1-11H2
inchiKey: IVUWWOFONACZEH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]-[#6]-[#16]-[#6]-[#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]-[#6]-[#16]-[#6]-[#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OCCCNCSCCNC1CCCCC1
inchi: InChI=1S/C12H26N2OS/c15-9-4-7-13-11-16-10-8-14-12-5-2-1-3-6-12/h12-15H,1-11H2
inchiKey: IVUWWOFONACZEH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]-[#6]-[#16]-[#6]-[#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]-[#6]-[#16]-[#6]-[#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
iminomethyleneiminocarbonyl{2-[(2,4-dinitrophenyl)hydrazono]cyclopentane}carbonyl: OC(C1=CC=C(C(OCCCCCC)=O)C=C1)=O
smiles_non_kekule: CCCCCCOC(=O)c1ccc(C(=O)O)cc1
smiles_kekule: CCCCCCOC(=O)C1=CC=C(C(=O)O)C=C1
inchi: InChI=1S/C14H18O4/c1-2-3-4-5-10-18-14(17)12-8-6-11(7-9-12)13(15)16/h6-9H,2-5,10H2,1H3,(H,15,16)
inchiKey: VIRIXVXDDFUBLT-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8]):[#6]:[#6]:1)=[#8]
smiles_kekule: CCCCCCOC(=O)C1=CC=C(C(=O)O)C=C1
inchi: InChI=1S/C14H18O4/c1-2-3-4-5-10-18-14(17)12-8-6-11(7-9-12)13(15)16/h6-9H,2-5,10H2,1H3,(H,15,16)
inchiKey: VIRIXVXDDFUBLT-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#6](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6])=[#8]):[#6]:[#6]:1)=[#8]
oxyterephthaloyloxyhexane: NCCNC(C1/C(C(C=O)CC1)=N/NC2=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C2)=O
smiles_non_kekule: NCCNC(=O)C1CCC(C=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
smiles_kekule: NCCNC(=O)C1CCC(C=O)/C1=N\NC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1
inchi: InChI=1S/C15H18N6O6/c16-5-6-17-15(23)11-3-1-9(8-22)14(11)19-18-12-4-2-10(20(24)25)7-13(12)21(26)27/h2,4,7-9,11,18H,1,3,5-6,16H2,(H,17,23)/b19-14+
inchiKey: TZPOQQYUYAGYIY-XMHGGMMESA-N
smarts: [#7]-[#6]-[#6]-[#7]-[#6](-[#6]1-[#6](-[#6](-[#6]=[#8])-[#6]-[#6]-1)=[#7]-[#7]-[#6]1:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#7]-[#6](-[#6]1/[#6](-[#6](-[#6]=[#8])-[#6]-[#6]-1)=[#7]/[#7]-[#6]1:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:1)=[#8]
smiles_kekule: NCCNC(=O)C1CCC(C=O)/C1=N\NC1=C([N+](=O)[O-])C=C([N+](=O)[O-])C=C1
inchi: InChI=1S/C15H18N6O6/c16-5-6-17-15(23)11-3-1-9(8-22)14(11)19-18-12-4-2-10(20(24)25)7-13(12)21(26)27/h2,4,7-9,11,18H,1,3,5-6,16H2,(H,17,23)/b19-14+
inchiKey: TZPOQQYUYAGYIY-XMHGGMMESA-N
smarts: [#7]-[#6]-[#6]-[#7]-[#6](-[#6]1-[#6](-[#6](-[#6]=[#8])-[#6]-[#6]-1)=[#7]-[#7]-[#6]1:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#7]-[#6](-[#6]1/[#6](-[#6](-[#6]=[#8])-[#6]-[#6]-1)=[#7]/[#7]-[#6]1:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:1)=[#8]
nitrilocyclohexa-2,5-diene-idenenitrilo-1,4-phenyleneimino-1,4-phenyleneimino1,4-phenylene: N=C1C=CC(C=C1)=NC2=CC=C(NC3=CC=C(NC4=CC=CC=C4)C=C3)C=C2
smiles_non_kekule: N=C1C=CC(=Nc2ccc(Nc3ccc(Nc4ccccc4)cc3)cc2)C=C1
smiles_kekule: N=C1C=CC(=NC2=CC=C(NC3=CC=C(NC4=CC=CC=C4)C=C3)C=C2)C=C1
inchi: InChI=1S/C24H20N4/c25-18-6-8-20(9-7-18)27-22-14-16-24(17-15-22)28-23-12-10-21(11-13-23)26-19-4-2-1-3-5-19/h1-17,25-26,28H
inchiKey: GRGREMRADIGHKE-UHFFFAOYSA-N
smarts: [#7]=[#6]1-[#6]=[#6]-[#6](-[#6]=[#6]-1)=[#7]-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#7]=[#6]1-[#6]=[#6]-[#6](-[#6]=[#6]-1)=[#7]-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:1
smiles_kekule: N=C1C=CC(=NC2=CC=C(NC3=CC=C(NC4=CC=CC=C4)C=C3)C=C2)C=C1
inchi: InChI=1S/C24H20N4/c25-18-6-8-20(9-7-18)27-22-14-16-24(17-15-22)28-23-12-10-21(11-13-23)26-19-4-2-1-3-5-19/h1-17,25-26,28H
inchiKey: GRGREMRADIGHKE-UHFFFAOYSA-N
smarts: [#7]=[#6]1-[#6]=[#6]-[#6](-[#6]=[#6]-1)=[#7]-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#7]=[#6]1-[#6]=[#6]-[#6](-[#6]=[#6]-1)=[#7]-[#6]1:[#6]:[#6]:[#6](-[#7]-[#6]2:[#6]:[#6]:[#6](-[#7]-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:2):[#6]:[#6]:1
cyclohexane-methanylylidenecyclohexane-idenemethanylylidenecyclohexane-methylene: CC(CC1)CCC1C=C(CC2)CCC2=CC3CCCCC3
smiles_non_kekule: CC1CCC(C=C2CCC(=CC3CCCCC3)CC2)CC1
smiles_kekule: CC1CCC(C=C2CCC(=CC3CCCCC3)CC2)CC1
inchi: InChI=1S/C21H34/c1-17-7-9-19(10-8-17)16-21-13-11-20(12-14-21)15-18-5-3-2-4-6-18/h15-19H,2-14H2,1H3
inchiKey: GYALTMNCWWOJMI-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]=[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)=[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]=[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)=[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC1CCC(C=C2CCC(=CC3CCCCC3)CC2)CC1
inchi: InChI=1S/C21H34/c1-17-7-9-19(10-8-17)16-21-13-11-20(12-14-21)15-18-5-3-2-4-6-18/h15-19H,2-14H2,1H3
inchiKey: GYALTMNCWWOJMI-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]=[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)=[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6]=[#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)=[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
problem_type: 12/25 (loop 0/0)
[15:17:23] WARNING: Omitted undefined stereo [15:17:23] WARNING: Omitted undefined stereo [15:17:23] WARNING: Omitted undefined stereo [15:17:23] WARNING: Omitted undefined stereo [15:17:23] WARNING: Omitted undefined stereo [15:17:24] WARNING: Omitted undefined stereo [15:17:24] WARNING: Omitted undefined stereo [15:17:24] WARNING: Omitted undefined stereo
Problem Template: _problem_common_privileged_scaffolds
Write structure of common privileged scaffolds molecules.
Answer:
structure of common privileged scaffolds molecules:
indole: C12=CC=CC=C1C=CN2
quinoline: C12=CC=CC=C1N=CC=C2
isoquinoline: C12=C(C=NC=C2)C=CC=C1
purine: C12=NC=NC=C1NC=N2
quinoxaline: C12=CC=CC=C1N=CC=N2
quinazolinone: O=C1NC2=C(C=CC=C2)C=N1
tetrahydroisoquinoline: C12=C(CNCC2)C=CC=C1
tetrahydraquinoline: C12=C(NCCC2)C=CC=C1
benzoxazole: C12=CC=CC=C1OC=N2
benzofuran: C12=CC=CC=C1C=CO2
3,3-dimethylbenzopyran: CC1(C)C=CC2=CC=CC=C2O1
chromone: O=C1C=COC2=C1C=CC=C2
coumarin: O=C1OC2=C(C=CC=C2)C=C1
carbohydrate: OCC1OC(O)C(O)C(O)C1O
steroid: C12CCCCC1C3C(C(CCC4)C4CC3)CC2
prostanoic acid: CCCCCCCC[C@@H]1[C@H](CCC1)CCCCCCC(O)=O
benzodiazepine: O=C1CN=C(C2=CC=CC=C2)C3=C(C=CC=C3)N1
arylpiperidine: C1(C2CCNCC2)=CC=CC=C1
arylpiperizine: C1(N2CCNCC2)=CC=CC=C1
benzylpiperidine: N1(CC2=CC=CC=C2)CCCCC1
benzothiophene: C12=CC=CC=C1C=CS2
dihydropyridine: C1CC=CC=N1
benzimidazole: C12=CC=CC=C1NC=N2
biphenyltetrazole: C1(C2=C(C3=CC=CC=C3)C=CC=C2)=NN=NN1
3,3-hydroxy-2-oxindole: OC(C1=CC=CC=C1N2)C2=O
5,7,5-lactone: C=C1C2CCCC3C(CC3)C2OC1=O
6,6-spiroacetal: C1CCCC2(CCCCO2)O1
dihydropyrimidone: O=C1NCC=CN1
indolizine: N12C=CC=C1C=CC=C2
biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
triazaspirodecanone: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3
N-acylhydrazone: [H]C(/N=N/CC)=O
pyrrolinone: O=C1C=CNC1
hydroxyamate: ONC(CCC(C)=O)=O
trans-lactam: O=C1NC2CCCC2C1
trans-lactone: O=C1OC2CCCC2C1
hexahydroisoindole: C12CNCC1CCCC2
benzimidazolone: O=C1N(C2CCNCC2)C3=CC=CC=C3N1
indoline: C12=C(NCC2)C=CC=C1
2-arylbenzothiazole: C12=CC=CC=C1N=C(C3=CC=CC=C3)S2
imidazolequinoxaline: C1(NC2)=CC=CC=C1N3C2=CN=C3
spiroindanylpiperidine: C12=CC=CC=C1C3(CCNCC3)CC2
aminopyridazine: NC1=NN=CC=C1
1,4-pyrazolodiazepin-8-one: O=C1NCCNC2=CNN=C21
rhodanine: S=C(N1)SCC1=O
pyranopyridone: O=C1C2=C(OCC=C2)C=CN1
pyranoquinolone: O=C1C=CC2=CC=CC=C2N1
Solution:
structure of common privileged scaffolds molecules:
indole: C12=CC=CC=C1C=CN2
smiles_non_kekule: c1ccc2[nH]ccc2c1
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
quinoline: C12=CC=CC=C1N=CC=C2
smiles_non_kekule: c1ccc2ncccc2c1
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
isoquinoline: C12=C(C=NC=C2)C=CC=C1
smiles_non_kekule: c1ccc2cnccc2c1
smiles_kekule: C1=CC2=CC=NC=C2C=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]12:[#6](:[#6]:[#7]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](:[#6]:[#7]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=CC=NC=C2C=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]12:[#6](:[#6]:[#7]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](:[#6]:[#7]:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2
purine: C12=NC=NC=C1NC=N2
smiles_non_kekule: c1ncc2[nH]cnc2n1
smiles_kekule: C1=NC=C2NC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smiles_kekule: C1=NC=C2NC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
quinoxaline: C12=CC=CC=C1N=CC=N2
smiles_non_kekule: c1ccc2nccnc2c1
smiles_kekule: C1=CC=C2N=CC=NC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
inchiKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CC=NC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
inchiKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
quinazolinone: O=C1NC2=C(C=CC=C2)C=N1
smiles_non_kekule: O=c1ncc2ccccc2[nH]1
smiles_kekule: O=C1N=CC2=C(C=CC=C2)N1
inchi: InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)
inchiKey: AVRPFRMDMNDIDH-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1
smiles_kekule: O=C1N=CC2=C(C=CC=C2)N1
inchi: InChI=1S/C8H6N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h1-5H,(H,9,10,11)
inchiKey: AVRPFRMDMNDIDH-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:1
tetrahydroisoquinoline: C12=C(CNCC2)C=CC=C1
smiles_non_kekule: c1ccc2c(c1)CCNC2
smiles_kekule: C1=CC2=C(C=C1)CNCC2
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#6]-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#6]-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=C(C=C1)CNCC2
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#6]-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#6]-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
tetrahydraquinoline: C12=C(NCCC2)C=CC=C1
smiles_non_kekule: c1ccc2c(c1)CCCN2
smiles_kekule: C1=CC2=C(C=C1)NCCC2
inchi: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
inchiKey: LBUJPTNKIBCYBY-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#7]-[#6]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#7]-[#6]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=C(C=C1)NCCC2
inchi: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
inchiKey: LBUJPTNKIBCYBY-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#7]-[#6]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#7]-[#6]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
benzoxazole: C12=CC=CC=C1OC=N2
smiles_non_kekule: c1ccc2ocnc2c1
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
benzofuran: C12=CC=CC=C1C=CO2
smiles_non_kekule: c1ccc2occc2c1
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
3,3-dimethylbenzopyran: CC1(C)C=CC2=CC=CC=C2O1
smiles_non_kekule: CC1(C)C=Cc2ccccc2O1
smiles_kekule: CC1(C)C=CC2=CC=CC=C2O1
inchi: InChI=1S/C11H12O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3
inchiKey: SAXKWTPDZMBKSQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1(-[#6])-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#8]-1
smarts_isomeric: [#6]-[#6]1(-[#6])-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#8]-1
smiles_kekule: CC1(C)C=CC2=CC=CC=C2O1
inchi: InChI=1S/C11H12O/c1-11(2)8-7-9-5-3-4-6-10(9)12-11/h3-8H,1-2H3
inchiKey: SAXKWTPDZMBKSQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1(-[#6])-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#8]-1
smarts_isomeric: [#6]-[#6]1(-[#6])-[#6]=[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#8]-1
chromone: O=C1C=COC2=C1C=CC=C2
smiles_non_kekule: O=c1ccoc2ccccc12
smiles_kekule: O=C1C=COC2=C1C=CC=C2
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C1C=COC2=C1C=CC=C2
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
coumarin: O=C1OC2=C(C=CC=C2)C=C1
smiles_non_kekule: O=c1ccc2ccccc2o1
smiles_kekule: O=C1C=CC2=C(C=CC=C2)O1
inchi: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
inchiKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#8]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#8]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smiles_kekule: O=C1C=CC2=C(C=CC=C2)O1
inchi: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
inchiKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#8]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#8]:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
carbohydrate: OCC1OC(O)C(O)C(O)C1O
smiles_non_kekule: OCC1OC(O)C(O)C(O)C1O
smiles_kekule: OCC1OC(O)C(O)C(O)C1O
inchi: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
inchiKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smarts_isomeric: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smiles_kekule: OCC1OC(O)C(O)C(O)C1O
inchi: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
inchiKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smarts_isomeric: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
steroid: C12CCCCC1C3C(C(CCC4)C4CC3)CC2
smiles_non_kekule: C1CCC2C(C1)CCC1C3CCCC3CCC21
smiles_kekule: C1CCC2C(C1)CCC1C3CCCC3CCC21
inchi: InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2
inchiKey: UACIBCPNAKBWHX-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-1)-[#6]-[#6]-2
smiles_kekule: C1CCC2C(C1)CCC1C3CCCC3CCC21
inchi: InChI=1S/C17H28/c1-2-6-14-12(4-1)8-10-17-15-7-3-5-13(15)9-11-16(14)17/h12-17H,1-11H2
inchiKey: UACIBCPNAKBWHX-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6](-[#6]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-1)-[#6]-[#6]-2
prostanoic acid: CCCCCCCC[C@@H]1[C@H](CCC1)CCCCCCC(O)=O
smiles_non_kekule: CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
smiles_kekule: CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
inchi: InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
inchiKey: WGJJROVFWIXTPA-OALUTQOASA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6H]1-[#6H](-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6@@H]1-[#6@H](-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smiles_kekule: CCCCCCCC[C@H]1CCC[C@@H]1CCCCCCC(=O)O
inchi: InChI=1S/C20H38O2/c1-2-3-4-5-6-9-13-18-15-12-16-19(18)14-10-7-8-11-17-20(21)22/h18-19H,2-17H2,1H3,(H,21,22)/t18-,19-/m0/s1
inchiKey: WGJJROVFWIXTPA-OALUTQOASA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6H]1-[#6H](-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6@@H]1-[#6@H](-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])=[#8]
benzodiazepine: O=C1CN=C(C2=CC=CC=C2)C3=C(C=CC=C3)N1
smiles_non_kekule: O=C1CN=C(c2ccccc2)c2ccccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC=C2)N1
inchi: InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
inchiKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#7]=[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#7]=[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]-1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC=C2)N1
inchi: InChI=1S/C15H12N2O/c18-14-10-16-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,17,18)
inchiKey: IVUAAOBNUNMJQC-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#7]=[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#7]=[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]-1
arylpiperidine: C1(C2CCNCC2)=CC=CC=C1
smiles_non_kekule: c1ccc(C2CCNCC2)cc1
smiles_kekule: C1=CC=C(C2CCNCC2)C=C1
inchi: InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
inchiKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2CCNCC2)C=C1
inchi: InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
inchiKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
arylpiperizine: C1(N2CCNCC2)=CC=CC=C1
smiles_non_kekule: c1ccc(N2CCNCC2)cc1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
benzylpiperidine: N1(CC2=CC=CC=C2)CCCCC1
smiles_non_kekule: c1ccc(CN2CCCCC2)cc1
smiles_kekule: C1=CC=C(CN2CCCCC2)C=C1
inchi: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
inchiKey: NZVZVGPYTICZBZ-UHFFFAOYSA-N
smarts: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CC=C(CN2CCCCC2)C=C1
inchi: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
inchiKey: NZVZVGPYTICZBZ-UHFFFAOYSA-N
smarts: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
benzothiophene: C12=CC=CC=C1C=CS2
smiles_non_kekule: c1ccc2sccc2c1
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
dihydropyridine: C1CC=CC=N1
smiles_non_kekule: C1=CCCN=C1
smiles_kekule: C1=CCCN=C1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,4H,3,5H2
inchiKey: NZHIIDNOLFOHSG-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]=[#6]-[#6]=[#7]-1
smarts_isomeric: [#6]1-[#6]-[#6]=[#6]-[#6]=[#7]-1
smiles_kekule: C1=CCCN=C1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h1-2,4H,3,5H2
inchiKey: NZHIIDNOLFOHSG-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]=[#6]-[#6]=[#7]-1
smarts_isomeric: [#6]1-[#6]-[#6]=[#6]-[#6]=[#7]-1
benzimidazole: C12=CC=CC=C1NC=N2
smiles_non_kekule: c1ccc2[nH]cnc2c1
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
biphenyltetrazole: C1(C2=C(C3=CC=CC=C3)C=CC=C2)=NN=NN1
smiles_non_kekule: c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1
inchi: InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
inchiKey: HLAYLOOJBAJIRU-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1(-[#6]2:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#7]:[#7H]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1
inchi: InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
inchiKey: HLAYLOOJBAJIRU-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1(-[#6]2:[#6](-[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3):[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#7]:[#7H]:1
3,3-hydroxy-2-oxindole: OC(C1=CC=CC=C1N2)C2=O
smiles_non_kekule: O=C1Nc2ccccc2C1O
smiles_kekule: O=C1NC2=CC=CC=C2C1O
inchi: InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)
inchiKey: SGZFJWQQBHYNNF-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7]-[#6]-1=[#8]
smarts_isomeric: [#8]-[#6]1-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7]-[#6]-1=[#8]
smiles_kekule: O=C1NC2=CC=CC=C2C1O
inchi: InChI=1S/C8H7NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4,7,10H,(H,9,11)
inchiKey: SGZFJWQQBHYNNF-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7]-[#6]-1=[#8]
smarts_isomeric: [#8]-[#6]1-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#7]-[#6]-1=[#8]
5,7,5-lactone: C=C1C2CCCC3C(CC3)C2OC1=O
smiles_non_kekule: C=C1C(=O)OC2C1CCCC1CCC12
smiles_kekule: C=C1C(=O)OC2C1CCCC1CCC12
inchi: InChI=1S/C12H16O2/c1-7-9-4-2-3-8-5-6-10(8)11(9)14-12(7)13/h8-11H,1-6H2
inchiKey: OLARWIRLXUNTNH-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#6]2-[#6]-[#6]-[#6]-[#6]3-[#6](-[#6]-[#6]-3)-[#6]-2-[#8]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#6]2-[#6]-[#6]-[#6]-[#6]3-[#6](-[#6]-[#6]-3)-[#6]-2-[#8]-[#6]-1=[#8]
smiles_kekule: C=C1C(=O)OC2C1CCCC1CCC12
inchi: InChI=1S/C12H16O2/c1-7-9-4-2-3-8-5-6-10(8)11(9)14-12(7)13/h8-11H,1-6H2
inchiKey: OLARWIRLXUNTNH-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#6]2-[#6]-[#6]-[#6]-[#6]3-[#6](-[#6]-[#6]-3)-[#6]-2-[#8]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#6]2-[#6]-[#6]-[#6]-[#6]3-[#6](-[#6]-[#6]-3)-[#6]-2-[#8]-[#6]-1=[#8]
6,6-spiroacetal: C1CCCC2(CCCCO2)O1
smiles_non_kekule: C1CCC2(CCCCO2)OC1
smiles_kekule: C1CCC2(CCCCO2)OC1
inchi: InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
inchiKey: GBBVHDGKDQAEOT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#8]-2)-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#8]-2)-[#8]-1
smiles_kekule: C1CCC2(CCCCO2)OC1
inchi: InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
inchiKey: GBBVHDGKDQAEOT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#8]-2)-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#8]-2)-[#8]-1
dihydropyrimidone: O=C1NCC=CN1
smiles_non_kekule: O=C1NC=CCN1
smiles_kekule: O=C1NC=CCN1
inchi: InChI=1S/C4H6N2O/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: QGKGASXQTBQINX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]=[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]=[#6]-[#7]-1
smiles_kekule: O=C1NC=CCN1
inchi: InChI=1S/C4H6N2O/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: QGKGASXQTBQINX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]=[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]=[#6]-[#7]-1
indolizine: N12C=CC=C1C=CC=C2
smiles_non_kekule: c1ccn2cccc2c1
smiles_kekule: C1=CC2=CC=CN2C=C1
inchi: InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H
inchiKey: HOBCFUWDNJPFHB-UHFFFAOYSA-N
smarts: [#7]12:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#7]12:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=CC=CN2C=C1
inchi: InChI=1S/C8H7N/c1-2-6-9-7-3-5-8(9)4-1/h1-7H
inchiKey: HOBCFUWDNJPFHB-UHFFFAOYSA-N
smarts: [#7]12:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#7]12:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
smiles_non_kekule: c1ccc(-c2ccccc2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
triazaspirodecanone: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3
smiles_non_kekule: O=C1NCN(c2ccccc2)C12CCNCC2
smiles_kekule: O=C1NCN(C2=CC=CC=C2)C12CCNCC2
inchi: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
inchiKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C1NCN(C2=CC=CC=C2)C12CCNCC2
inchi: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
inchiKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N-acylhydrazone: [H]C(/N=N/CC)=O
smiles_non_kekule: CC/N=N/C=O
smiles_kekule: CC/N=N/C=O
inchi: InChI=1S/C3H6N2O/c1-2-4-5-3-6/h3H,2H2,1H3/b5-4+
inchiKey: UWBYCIKVYDOQRI-SNAWJCMRSA-N
smarts: [#6H](-[#7]=[#7]-[#6]-[#6])=[#8]
smarts_isomeric: [#6H](/[#7]=[#7]/[#6]-[#6])=[#8]
smiles_kekule: CC/N=N/C=O
inchi: InChI=1S/C3H6N2O/c1-2-4-5-3-6/h3H,2H2,1H3/b5-4+
inchiKey: UWBYCIKVYDOQRI-SNAWJCMRSA-N
smarts: [#6H](-[#7]=[#7]-[#6]-[#6])=[#8]
smarts_isomeric: [#6H](/[#7]=[#7]/[#6]-[#6])=[#8]
pyrrolinone: O=C1C=CNC1
smiles_non_kekule: O=C1C=CNC1
smiles_kekule: O=C1C=CNC1
inchi: InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-2,5H,3H2
inchiKey: HMXQIFUGFZEJEO-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#7]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#7]-[#6]-1
smiles_kekule: O=C1C=CNC1
inchi: InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-2,5H,3H2
inchiKey: HMXQIFUGFZEJEO-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#7]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#7]-[#6]-1
hydroxyamate: ONC(CCC(C)=O)=O
smiles_non_kekule: CC(=O)CCC(=O)NO
smiles_kekule: CC(=O)CCC(=O)NO
inchi: InChI=1S/C5H9NO3/c1-4(7)2-3-5(8)6-9/h9H,2-3H2,1H3,(H,6,8)
inchiKey: BBBJZDFCWMSCLS-UHFFFAOYSA-N
smarts: [#8]-[#7]-[#6](-[#6]-[#6]-[#6](-[#6])=[#8])=[#8]
smarts_isomeric: [#8]-[#7]-[#6](-[#6]-[#6]-[#6](-[#6])=[#8])=[#8]
smiles_kekule: CC(=O)CCC(=O)NO
inchi: InChI=1S/C5H9NO3/c1-4(7)2-3-5(8)6-9/h9H,2-3H2,1H3,(H,6,8)
inchiKey: BBBJZDFCWMSCLS-UHFFFAOYSA-N
smarts: [#8]-[#7]-[#6](-[#6]-[#6]-[#6](-[#6])=[#8])=[#8]
smarts_isomeric: [#8]-[#7]-[#6](-[#6]-[#6]-[#6](-[#6])=[#8])=[#8]
trans-lactam: O=C1NC2CCCC2C1
smiles_non_kekule: O=C1CC2CCCC2N1
smiles_kekule: O=C1CC2CCCC2N1
inchi: InChI=1S/C7H11NO/c9-7-4-5-2-1-3-6(5)8-7/h5-6H,1-4H2,(H,8,9)
inchiKey: PMGSPDVTAKHCLW-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smiles_kekule: O=C1CC2CCCC2N1
inchi: InChI=1S/C7H11NO/c9-7-4-5-2-1-3-6(5)8-7/h5-6H,1-4H2,(H,8,9)
inchiKey: PMGSPDVTAKHCLW-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
trans-lactone: O=C1OC2CCCC2C1
smiles_non_kekule: O=C1CC2CCCC2O1
smiles_kekule: O=C1CC2CCCC2O1
inchi: InChI=1S/C7H10O2/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2
inchiKey: DICZUTMNXOMHQD-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smiles_kekule: O=C1CC2CCCC2O1
inchi: InChI=1S/C7H10O2/c8-7-4-5-2-1-3-6(5)9-7/h5-6H,1-4H2
inchiKey: DICZUTMNXOMHQD-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-1
hexahydroisoindole: C12CNCC1CCCC2
smiles_non_kekule: C1CCC2CNCC2C1
smiles_kekule: C1CCC2CNCC2C1
inchi: InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
inchiKey: ODSNARDHJFFSRH-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smiles_kekule: C1CCC2CNCC2C1
inchi: InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
inchiKey: ODSNARDHJFFSRH-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#7]-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-2
benzimidazolone: O=C1N(C2CCNCC2)C3=CC=CC=C3N1
smiles_non_kekule: O=c1[nH]c2ccccc2n1C1CCNCC1
smiles_kekule: O=C1NC2=CC=CC=C2N1C1CCNCC1
inchi: InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
inchiKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smiles_kekule: O=C1NC2=CC=CC=C2N1C1CCNCC1
inchi: InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
inchiKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
indoline: C12=C(NCC2)C=CC=C1
smiles_non_kekule: c1ccc2c(c1)CCN2
smiles_kekule: C1=CC2=C(C=C1)NCC2
inchi: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
inchiKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=C(C=C1)NCC2
inchi: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
inchiKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6](-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6](-[#7]-[#6]-[#6]-1):[#6]:[#6]:[#6]:[#6]:2
2-arylbenzothiazole: C12=CC=CC=C1N=C(C3=CC=CC=C3)S2
smiles_non_kekule: c1ccc(-c2nc3ccccc3s2)cc1
smiles_kekule: C1=CC=C(C2=NC3=CC=CC=C3S2)C=C1
inchi: InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
inchiKey: XBHOUXSGHYZCNH-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#16]:2
smiles_kekule: C1=CC=C(C2=NC3=CC=CC=C3S2)C=C1
inchi: InChI=1S/C13H9NS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-9H
inchiKey: XBHOUXSGHYZCNH-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#16]:2
imidazolequinoxaline: C1(NC2)=CC=CC=C1N3C2=CN=C3
smiles_non_kekule: c1ccc2c(c1)NCc1cncn1-2
smiles_kekule: C1=CC=C2C(=C1)NCC1=CN=CN21
inchi: InChI=1S/C10H9N3/c1-2-4-10-9(3-1)12-6-8-5-11-7-13(8)10/h1-5,7,12H,6H2
inchiKey: GZGCTIXIODMQIE-UHFFFAOYSA-N
smarts: [#6]12-[#7]-[#6]-[#6]3:[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:[#6]:3
smarts_isomeric: [#6]12-[#7]-[#6]-[#6]3:[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:[#6]:3
smiles_kekule: C1=CC=C2C(=C1)NCC1=CN=CN21
inchi: InChI=1S/C10H9N3/c1-2-4-10-9(3-1)12-6-8-5-11-7-13(8)10/h1-5,7,12H,6H2
inchiKey: GZGCTIXIODMQIE-UHFFFAOYSA-N
smarts: [#6]12-[#7]-[#6]-[#6]3:[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:[#6]:3
smarts_isomeric: [#6]12-[#7]-[#6]-[#6]3:[#7](-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#7]:[#6]:3
spiroindanylpiperidine: C12=CC=CC=C1C3(CCNCC3)CC2
smiles_non_kekule: c1ccc2c(c1)CCC21CCNCC1
smiles_kekule: C1=CC=C2C(=C1)CCC21CCNCC1
inchi: InChI=1S/C13H17N/c1-2-4-12-11(3-1)5-6-13(12)7-9-14-10-8-13/h1-4,14H,5-10H2
inchiKey: ZBYFQSPEUIVDTF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]-[#6]-2
smiles_kekule: C1=CC=C2C(=C1)CCC21CCNCC1
inchi: InChI=1S/C13H17N/c1-2-4-12-11(3-1)5-6-13(12)7-9-14-10-8-13/h1-4,14H,5-10H2
inchiKey: ZBYFQSPEUIVDTF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]-[#6]-2
aminopyridazine: NC1=NN=CC=C1
smiles_non_kekule: Nc1cccnn1
smiles_kekule: NC1=NN=CC=C1
inchi: InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
inchiKey: LETVJWLLIMJADE-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#7]:[#6]:[#6]:[#6]:1
smiles_kekule: NC1=NN=CC=C1
inchi: InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
inchiKey: LETVJWLLIMJADE-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#7]:[#6]:[#6]:[#6]:1
1,4-pyrazolodiazepin-8-one: O=C1NCCNC2=CNN=C21
smiles_non_kekule: O=C1NCCNc2c[nH]nc21
smiles_kekule: O=C1NCCNC2=CNN=C12
inchi: InChI=1S/C6H8N4O/c11-6-5-4(3-9-10-5)7-1-2-8-6/h3,7H,1-2H2,(H,8,11)(H,9,10)
inchiKey: DBUIQCDHTOJZDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-[#7]-[#6]2:[#6]:[#7H]:[#7]:[#6]:2-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-[#7]-[#6]2:[#6]:[#7H]:[#7]:[#6]:2-1
smiles_kekule: O=C1NCCNC2=CNN=C12
inchi: InChI=1S/C6H8N4O/c11-6-5-4(3-9-10-5)7-1-2-8-6/h3,7H,1-2H2,(H,8,11)(H,9,10)
inchiKey: DBUIQCDHTOJZDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-[#7]-[#6]2:[#6]:[#7H]:[#7]:[#6]:2-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-[#7]-[#6]2:[#6]:[#7H]:[#7]:[#6]:2-1
rhodanine: S=C(N1)SCC1=O
smiles_non_kekule: O=C1CSC(=S)N1
smiles_kekule: O=C1CSC(=S)N1
inchi: InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N
smarts: [#16]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smarts_isomeric: [#16]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smiles_kekule: O=C1CSC(=S)N1
inchi: InChI=1S/C3H3NOS2/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: KIWUVOGUEXMXSV-UHFFFAOYSA-N
smarts: [#16]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smarts_isomeric: [#16]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
pyranopyridone: O=C1C2=C(OCC=C2)C=CN1
smiles_non_kekule: O=c1[nH]ccc2c1C=CCO2
smiles_kekule: O=C1NC=CC2=C1C=CCO2
inchi: InChI=1S/C8H7NO2/c10-8-6-2-1-5-11-7(6)3-4-9-8/h1-4H,5H2,(H,9,10)
inchiKey: QOLGILXLMNTCHE-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](-[#8]-[#6]-[#6]=[#6]-2):[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](-[#8]-[#6]-[#6]=[#6]-2):[#6]:[#6]:[#7H]:1
smiles_kekule: O=C1NC=CC2=C1C=CCO2
inchi: InChI=1S/C8H7NO2/c10-8-6-2-1-5-11-7(6)3-4-9-8/h1-4H,5H2,(H,9,10)
inchiKey: QOLGILXLMNTCHE-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](-[#8]-[#6]-[#6]=[#6]-2):[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](-[#8]-[#6]-[#6]=[#6]-2):[#6]:[#6]:[#7H]:1
pyranoquinolone: O=C1C=CC2=CC=CC=C2N1
smiles_non_kekule: O=c1ccc2ccccc2[nH]1
smiles_kekule: O=C1C=CC2=CC=CC=C2N1
inchi: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
inchiKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smiles_kekule: O=C1C=CC2=CC=CC=C2N1
inchi: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11)
inchiKey: LISFMEBWQUVKPJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
problem_type: 13/25 (loop 0/0)
Problem Template: _problem_common_warhead_covalent_inhibitors
[15:17:33] WARNING: Omitted undefined stereo [15:17:34] WARNING: Charges were rearranged [15:17:34] WARNING: Accepted unusual valence(s): S(3)
Write structure of common warhead covalent inhibitors molecules.
Answer:
structure of common warhead covalent inhibitors molecules:
propiolamide: C#CC(N)=O
fumarate ester: NC(/C=C/CC(OC)=O)=O
allenamide: NC(C=C=C)=O
propiolonitrile: C#CC#N
propargylamide: C#CCC(N)=O
arylsulfonyl bicyclobutane: O=S(C12CC1C2)(C3=CC=CC=C3)=O
haloalkane: CBr
alpha-halomethyl: CC(CCl)=O
alpha-haloamide: NC(CCl)=O
alpha-haloester: O=C(CCl)OC
epoxide: C1CO1
aziridine: N1CC1
nitroalkane: CC[N+]([O-])=O
acrylamide: C=CC(N)=O
cyanoenone: O=C(C)C(C#N)=C
aldehyde: O=C(C)[H]
ketone: O=C(C)C
nitrile: N#CC
cyanamide: NC#N
isothicyanate: [N-]=C=S
sulfone: CS=O
sulfonyl fluoride: O=S(F)=O
sulfonimidoyl fluoride: N=S(F)(F)=O
aryl fluorosulfate: O=S(OCCCCC)(F)=O
ester: CC(OC)=O
sulfonamide: O=S(N)=O
2-carbonyl arylboronic acid: O=C(C1=CC=CC=C1B(O)O)C
n-methyl isoxazolium: C[N+]1=CC=CO1
oxaziridine: O1NC1
Solution:
structure of common warhead covalent inhibitors molecules:
propiolamide: C#CC(N)=O
smiles_non_kekule: C#CC(N)=O
smiles_kekule: C#CC(N)=O
inchi: InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)
inchiKey: HCJTYESURSHXNB-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]#[#6]-[#6](-[#7])=[#8]
smiles_kekule: C#CC(N)=O
inchi: InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)
inchiKey: HCJTYESURSHXNB-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]#[#6]-[#6](-[#7])=[#8]
fumarate ester: NC(/C=C/CC(OC)=O)=O
smiles_non_kekule: COC(=O)C/C=C/C(N)=O
smiles_kekule: COC(=O)C/C=C/C(N)=O
inchi: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(7)8/h2-3H,4H2,1H3,(H2,7,8)/b3-2+
inchiKey: MNMCNGHQDACXMV-NSCUHMNNSA-N
smarts: [#7]-[#6](-[#6]=[#6]-[#6]-[#6](-[#8]-[#6])=[#8])=[#8]
smarts_isomeric: [#7]-[#6](/[#6]=[#6]/[#6]-[#6](-[#8]-[#6])=[#8])=[#8]
smiles_kekule: COC(=O)C/C=C/C(N)=O
inchi: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(7)8/h2-3H,4H2,1H3,(H2,7,8)/b3-2+
inchiKey: MNMCNGHQDACXMV-NSCUHMNNSA-N
smarts: [#7]-[#6](-[#6]=[#6]-[#6]-[#6](-[#8]-[#6])=[#8])=[#8]
smarts_isomeric: [#7]-[#6](/[#6]=[#6]/[#6]-[#6](-[#8]-[#6])=[#8])=[#8]
allenamide: NC(C=C=C)=O
smiles_non_kekule: C=C=CC(N)=O
smiles_kekule: C=C=CC(N)=O
inchi: InChI=1S/C4H5NO/c1-2-3-4(5)6/h3H,1H2,(H2,5,6)
inchiKey: QOYPXNPNQLIEIL-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]=[#6]=[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]=[#6]=[#6])=[#8]
smiles_kekule: C=C=CC(N)=O
inchi: InChI=1S/C4H5NO/c1-2-3-4(5)6/h3H,1H2,(H2,5,6)
inchiKey: QOYPXNPNQLIEIL-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]=[#6]=[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]=[#6]=[#6])=[#8]
propiolonitrile: C#CC#N
smiles_non_kekule: C#CC#N
smiles_kekule: C#CC#N
inchi: InChI=1S/C3HN/c1-2-3-4/h1H
inchiKey: LNDJVIYUJOJFSO-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]#[#7]
smarts_isomeric: [#6]#[#6]-[#6]#[#7]
smiles_kekule: C#CC#N
inchi: InChI=1S/C3HN/c1-2-3-4/h1H
inchiKey: LNDJVIYUJOJFSO-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]#[#7]
smarts_isomeric: [#6]#[#6]-[#6]#[#7]
propargylamide: C#CCC(N)=O
smiles_non_kekule: C#CCC(N)=O
smiles_kekule: C#CCC(N)=O
inchi: InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6)
inchiKey: OTDADMIMLSDQCC-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]#[#6]-[#6]-[#6](-[#7])=[#8]
smiles_kekule: C#CCC(N)=O
inchi: InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6)
inchiKey: OTDADMIMLSDQCC-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]#[#6]-[#6]-[#6](-[#7])=[#8]
arylsulfonyl bicyclobutane: O=S(C12CC1C2)(C3=CC=CC=C3)=O
smiles_non_kekule: O=S(=O)(c1ccccc1)C12CC1C2
smiles_kekule: O=S(=O)(C1=CC=CC=C1)C12CC1C2
inchi: InChI=1S/C10H10O2S/c11-13(12,10-6-8(10)7-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2
inchiKey: GJORDRKZOZLVKK-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]12-[#6]-[#6]-1-[#6]-2)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]12-[#6]-[#6]-1-[#6]-2)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: O=S(=O)(C1=CC=CC=C1)C12CC1C2
inchi: InChI=1S/C10H10O2S/c11-13(12,10-6-8(10)7-10)9-4-2-1-3-5-9/h1-5,8H,6-7H2
inchiKey: GJORDRKZOZLVKK-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]12-[#6]-[#6]-1-[#6]-2)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]12-[#6]-[#6]-1-[#6]-2)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
haloalkane: CBr
smiles_non_kekule: CBr
smiles_kekule: CBr
inchi: InChI=1S/CH3Br/c1-2/h1H3
inchiKey: GZUXJHMPEANEGY-UHFFFAOYSA-N
smarts: [#6]-[#35]
smarts_isomeric: [#6]-[#35]
smiles_kekule: CBr
inchi: InChI=1S/CH3Br/c1-2/h1H3
inchiKey: GZUXJHMPEANEGY-UHFFFAOYSA-N
smarts: [#6]-[#35]
smarts_isomeric: [#6]-[#35]
alpha-halomethyl: CC(CCl)=O
smiles_non_kekule: CC(=O)CCl
smiles_kekule: CC(=O)CCl
inchi: InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
inchiKey: BULLHNJGPPOUOX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#17])=[#8]
smiles_kekule: CC(=O)CCl
inchi: InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3
inchiKey: BULLHNJGPPOUOX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#17])=[#8]
alpha-haloamide: NC(CCl)=O
smiles_non_kekule: NC(=O)CCl
smiles_kekule: NC(=O)CCl
inchi: InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
inchiKey: VXIVSQZSERGHQP-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]-[#17])=[#8]
smiles_kekule: NC(=O)CCl
inchi: InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
inchiKey: VXIVSQZSERGHQP-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6]-[#17])=[#8]
smarts_isomeric: [#7]-[#6](-[#6]-[#17])=[#8]
alpha-haloester: O=C(CCl)OC
smiles_non_kekule: COC(=O)CCl
smiles_kekule: COC(=O)CCl
inchi: InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
inchiKey: QABLOFMHHSOFRJ-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#17])-[#8]-[#6]
smarts_isomeric: [#8]=[#6](-[#6]-[#17])-[#8]-[#6]
smiles_kekule: COC(=O)CCl
inchi: InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3
inchiKey: QABLOFMHHSOFRJ-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#17])-[#8]-[#6]
smarts_isomeric: [#8]=[#6](-[#6]-[#17])-[#8]-[#6]
epoxide: C1CO1
smiles_non_kekule: C1CO1
smiles_kekule: C1CO1
inchi: InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchiKey: IAYPIBMASNFSPL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-1
smiles_kekule: C1CO1
inchi: InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchiKey: IAYPIBMASNFSPL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-1
aziridine: N1CC1
smiles_non_kekule: C1CN1
smiles_kekule: C1CN1
inchi: InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
inchiKey: NOWKCMXCCJGMRR-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-1
smiles_kekule: C1CN1
inchi: InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2
inchiKey: NOWKCMXCCJGMRR-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-1
nitroalkane: CC[N+]([O-])=O
smiles_non_kekule: CC[N+](=O)[O-]
smiles_kekule: CC[N+](=O)[O-]
inchi: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
inchiKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#6]-[#6]-[#7+](-[#8-])=[#8]
smiles_kekule: CC[N+](=O)[O-]
inchi: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
inchiKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#6]-[#6]-[#7+](-[#8-])=[#8]
acrylamide: C=CC(N)=O
smiles_non_kekule: C=CC(N)=O
smiles_kekule: C=CC(N)=O
inchi: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
inchiKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]=[#6]-[#6](-[#7])=[#8]
smiles_kekule: C=CC(N)=O
inchi: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
inchiKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](-[#7])=[#8]
smarts_isomeric: [#6]=[#6]-[#6](-[#7])=[#8]
cyanoenone: O=C(C)C(C#N)=C
smiles_non_kekule: C=C(C#N)C(C)=O
smiles_kekule: C=C(C#N)C(C)=O
inchi: InChI=1S/C5H5NO/c1-4(3-6)5(2)7/h1H2,2H3
inchiKey: KRTNCALJETZRGN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6](-[#6]#[#7])=[#6]
smarts_isomeric: [#8]=[#6](-[#6])-[#6](-[#6]#[#7])=[#6]
smiles_kekule: C=C(C#N)C(C)=O
inchi: InChI=1S/C5H5NO/c1-4(3-6)5(2)7/h1H2,2H3
inchiKey: KRTNCALJETZRGN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6](-[#6]#[#7])=[#6]
smarts_isomeric: [#8]=[#6](-[#6])-[#6](-[#6]#[#7])=[#6]
aldehyde: O=C(C)[H]
smiles_non_kekule: CC=O
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#8]=[#6H]-[#6]
smarts_isomeric: [#8]=[#6H]-[#6]
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#8]=[#6H]-[#6]
smarts_isomeric: [#8]=[#6H]-[#6]
ketone: O=C(C)C
smiles_non_kekule: CC(C)=O
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]
nitrile: N#CC
smiles_non_kekule: CC#N
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#7]#[#6]-[#6]
smarts_isomeric: [#7]#[#6]-[#6]
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#7]#[#6]-[#6]
smarts_isomeric: [#7]#[#6]-[#6]
cyanamide: NC#N
smiles_non_kekule: N#CN
smiles_kekule: N#CN
inchi: InChI=1S/CH2N2/c2-1-3/h2H2
inchiKey: XZMCDFZZKTWFGF-UHFFFAOYSA-N
smarts: [#7]-[#6]#[#7]
smarts_isomeric: [#7]-[#6]#[#7]
smiles_kekule: N#CN
inchi: InChI=1S/CH2N2/c2-1-3/h2H2
inchiKey: XZMCDFZZKTWFGF-UHFFFAOYSA-N
smarts: [#7]-[#6]#[#7]
smarts_isomeric: [#7]-[#6]#[#7]
isothicyanate: [N-]=C=S
smiles_non_kekule: [N-]=C=S
smiles_kekule: [N-]=C=S
inchi: InChI=1S/CNS/c2-1-3/q-1
inchiKey: ZBKFYXZXZJPWNQ-UHFFFAOYSA-N
smarts: [#7-]=[#6]=[#16]
smarts_isomeric: [#7-]=[#6]=[#16]
smiles_kekule: [N-]=C=S
inchi: InChI=1S/CNS/c2-1-3/q-1
inchiKey: ZBKFYXZXZJPWNQ-UHFFFAOYSA-N
smarts: [#7-]=[#6]=[#16]
smarts_isomeric: [#7-]=[#6]=[#16]
sulfone: CS=O
smiles_non_kekule: C[SH]=O
smiles_kekule: C[SH]=O
inchi: InChI=1S/CH3OS/c1-3-2/h1H3
inchiKey: BSASGANESDGUBT-UHFFFAOYSA-N
smarts: [#6]-[#16]=[#8]
smarts_isomeric: [#6]-[#16]=[#8]
smiles_kekule: C[SH]=O
inchi: InChI=1S/CH3OS/c1-3-2/h1H3
inchiKey: BSASGANESDGUBT-UHFFFAOYSA-N
smarts: [#6]-[#16]=[#8]
smarts_isomeric: [#6]-[#16]=[#8]
sulfonyl fluoride: O=S(F)=O
smiles_non_kekule: O=[SH](=O)F
smiles_kekule: O=[SH](=O)F
inchi: InChI=1S/FHO2S/c1-4(2)3/h4H
inchiKey: KRVPQYLAPLFQNB-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#9])=[#8]
smarts_isomeric: [#8]=[#16](-[#9])=[#8]
smiles_kekule: O=[SH](=O)F
inchi: InChI=1S/FHO2S/c1-4(2)3/h4H
inchiKey: KRVPQYLAPLFQNB-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#9])=[#8]
smarts_isomeric: [#8]=[#16](-[#9])=[#8]
sulfonimidoyl fluoride: N=S(F)(F)=O
smiles_non_kekule: N=S(=O)(F)F
smiles_kekule: N=S(=O)(F)F
inchi: InChI=1S/F2HNOS/c1-5(2,3)4/h3H
inchiKey: LHXNDZQKLAXNKX-UHFFFAOYSA-N
smarts: [#7]=[#16](-[#9])(-[#9])=[#8]
smarts_isomeric: [#7]=[#16](-[#9])(-[#9])=[#8]
smiles_kekule: N=S(=O)(F)F
inchi: InChI=1S/F2HNOS/c1-5(2,3)4/h3H
inchiKey: LHXNDZQKLAXNKX-UHFFFAOYSA-N
smarts: [#7]=[#16](-[#9])(-[#9])=[#8]
smarts_isomeric: [#7]=[#16](-[#9])(-[#9])=[#8]
aryl fluorosulfate: O=S(OCCCCC)(F)=O
smiles_non_kekule: CCCCCOS(=O)(=O)F
smiles_kekule: CCCCCOS(=O)(=O)F
inchi: InChI=1S/C5H11FO3S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3
inchiKey: XTFDSIUWLQNMDA-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6])(-[#9])=[#8]
smarts_isomeric: [#8]=[#16](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6])(-[#9])=[#8]
smiles_kekule: CCCCCOS(=O)(=O)F
inchi: InChI=1S/C5H11FO3S/c1-2-3-4-5-9-10(6,7)8/h2-5H2,1H3
inchiKey: XTFDSIUWLQNMDA-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6])(-[#9])=[#8]
smarts_isomeric: [#8]=[#16](-[#8]-[#6]-[#6]-[#6]-[#6]-[#6])(-[#9])=[#8]
ester: CC(OC)=O
smiles_non_kekule: COC(C)=O
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#8]-[#6])=[#8]
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#8]-[#6])=[#8]
sulfonamide: O=S(N)=O
smiles_non_kekule: N[SH](=O)=O
smiles_kekule: N[SH](=O)=O
inchi: InChI=1S/H3NO2S/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: AHZVGADFMXTGBU-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#7])=[#8]
smarts_isomeric: [#8]=[#16](-[#7])=[#8]
smiles_kekule: N[SH](=O)=O
inchi: InChI=1S/H3NO2S/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: AHZVGADFMXTGBU-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#7])=[#8]
smarts_isomeric: [#8]=[#16](-[#7])=[#8]
2-carbonyl arylboronic acid: O=C(C1=CC=CC=C1B(O)O)C
smiles_non_kekule: CC(=O)c1ccccc1B(O)O
smiles_kekule: CC(=O)C1=CC=CC=C1B(O)O
inchi: InChI=1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
inchiKey: ZKAOVABYLXQUTI-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#5](-[#8])-[#8])-[#6]
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#5](-[#8])-[#8])-[#6]
smiles_kekule: CC(=O)C1=CC=CC=C1B(O)O
inchi: InChI=1S/C8H9BO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5,11-12H,1H3
inchiKey: ZKAOVABYLXQUTI-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#5](-[#8])-[#8])-[#6]
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#5](-[#8])-[#8])-[#6]
n-methyl isoxazolium: C[N+]1=CC=CO1
smiles_non_kekule: C[n+]1ccco1
smiles_kekule: C[N+]1=CC=CO1
inchi: InChI=1S/C4H6NO/c1-5-3-2-4-6-5/h2-4H,1H3/q+1
inchiKey: LEOYNSMUKJJRLA-UHFFFAOYSA-N
smarts: [#6]-[#7+]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]-[#7+]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: C[N+]1=CC=CO1
inchi: InChI=1S/C4H6NO/c1-5-3-2-4-6-5/h2-4H,1H3/q+1
inchiKey: LEOYNSMUKJJRLA-UHFFFAOYSA-N
smarts: [#6]-[#7+]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]-[#7+]1:[#6]:[#6]:[#6]:[#8]:1
oxaziridine: O1NC1
smiles_non_kekule: C1NO1
smiles_kekule: C1NO1
inchi: InChI=1S/CH3NO/c1-2-3-1/h2H,1H2
inchiKey: SJGALSBBFTYSBA-UHFFFAOYSA-N
smarts: [#8]1-[#7]-[#6]-1
smarts_isomeric: [#8]1-[#7]-[#6]-1
smiles_kekule: C1NO1
inchi: InChI=1S/CH3NO/c1-2-3-1/h2H,1H2
inchiKey: SJGALSBBFTYSBA-UHFFFAOYSA-N
smarts: [#8]1-[#7]-[#6]-1
smarts_isomeric: [#8]1-[#7]-[#6]-1
problem_type: 14/25 (loop 0/0)
[15:17:40] WARNING: Accepted unusual valence(s): N+1(3) [15:17:40] Can't kekulize mol. Unkekulized atoms: 0 1 2 3 4 [15:17:40] WARNING: Charges were rearranged [15:17:40] WARNING: Omitted undefined stereo [15:17:40] Can't kekulize mol. Unkekulized atoms: 0 1 2 3 4 [15:17:40] WARNING: Omitted undefined stereo [15:17:40] WARNING: Omitted undefined stereo [15:17:40] Can't kekulize mol. Unkekulized atoms: 0 1 2 3 4 [15:17:40] WARNING: Omitted undefined stereo [15:17:40] Can't kekulize mol. Unkekulized atoms: 0 1 2 3 4 [15:17:40] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo [15:17:41] WARNING: Omitted undefined stereo
Problem Template: _problem_commonly_used_r_group_replacements
Write structure of commonly used r group replacements molecules.
Answer:
structure of commonly used r group replacements molecules:
water: O
methanol: OC
ammonia: N
hydrogen chloride: Cl
hydrogen fluoride: F
ethane: CC
hydrogen cyanide: C#N
formic acid: C(=O)O
hydrogen bromide: Br
fluroform: C(F)(F)F
propane: C(C)C
toulene: Cc1ccccc1
pyridine: c1cccnc1
dimethylamine: N(C)C
ethanol: OCC
formamide: C(N)=O
morpholine: N1CCOCC1
nitro: [N+](=O)[O-]
isobutane: C(C)(C)C
anisole: c1ccc(OC)cc1
flurobenzene: c1ccc(F)cc1
cyclohexane: C1CCCCC1
acetic acid: CC(=O)O
methyl formate: C(=O)OC
butane: CCCC
acetamide: NC(C)=O
methanamine: NC
acetaldehyde: C(C)=O
chlorobenzene: c1ccc(Cl)cc1
1-methylpiperazine: N1CCN(C)CC1
phenylmethanol: OCc1ccccc1
ethylbenzene: CCc1ccccc1
piperidine: N1CCCCC1
thiophene: c1cccs1
cyclopropane: C1CC1
phenol: Oc1ccccc1
aniline: Nc1ccccc1
hydrosulfonylmethane: S(C)(=O)=O
piperazine: N1CCNCC1
pyrrolidine: N1CCCC1
4-methylmorpholine: CN1CCOCC1
hydrogen iodide: I
ethyl formate: C(=O)OCC
sulfonic amide: S(N)(=O)=O
phenylmethanamine: NCc1ccccc1
N-methylformamide: C(=O)NC
trimethylamine: CN(C)C
N,N-dimethylformamide: C(=O)N(C)C
thiol: SC
benzaldehyde: C(=O)c1ccccc1
1-methylpiperidine: CN1CCCCC1
cyclopentane: C1CCCC1
N-hydroxyformamide: C(=O)NO
pyrimidine: c1cncnc1
furan: c1ccco1
ethanamine: CCN
benzonitrile: c1ccc(C#N)cc1
propionic acid: CCC(=O)O
propan-2-ol: OC(C)C
methanesulfonamide: NS(C)(=O)=O
pentane: CCCCC
morpholine-4-carbaldehyde: C(=O)N1CCOCC1
trifluoromethanol: OC(F)(F)F
methoxymethane: COC
cyclohexanamine: NC1CCCCC1
formaldehyde: C=O
N-phenylformamide: C(=O)Nc1ccccc1
butan-1-ol: OCCCC
pyrazine: c1cnccn1
naphthalene: c1ccc2ccccc2c1
propan-1-ol: OCCC
benzamide: NC(=O)c1ccccc1
1-methyl-1H-pyrazole: c1cnn(C)c1
N-benzylformamide: C(=O)NCc1ccccc1
propan-2-amine: NC(C)C
1,3-Benzodioxole: c1ccc2c(c1)OCO2
1-methylpyrrolidine: CN1CCCC1
methylcyclohexane: CC1CCCCC1
ethyne: C#C
2-methoxypyridine: c1ccc(OC)nc1
N,N-dimethylethanamine: CCN(C)C
thiazole: c1nccs1
bromobenzene: c1ccc(Br)cc1
4-methylpyridine: Cc1ccncc1
2-methoxyethan-1-ol: OCCOC
hexane: CCCCCC
Tetrahydropyran: C1CCOCC1
1H-pyrazole: c1cn[nH]c1
1-methyl-1H-imidazole: Cn1ccnc1
benzoic acid: c1ccc(C(=O)O)cc1
boronic acid: B(O)O
2-hydroxyacetic acid: OCC(=O)O
ethene: C=C
piperidine-1-carbaldehyde: C(=O)N1CCCCC1
styrene: C=Cc1ccccc1
1-fluoro-4-methylbenzene: Cc1ccc(F)cc1
ethylene glycol: OCCO
2-(dimethylamino)ethan-1-ol: OCCN(C)C
(trifluoromethyl)benzene: c1ccc(C(F)(F)F)cc1
diethylamine: N(CC)CC
N-cyclohexylformamide: C(=O)NC1CCCCC1
benzothiazole: c1nc2ccccc2s1
methylcyclopropane: CC1CC1
N-ethyl-N-methylethanamine: CN(CC)CC
1H-benzoimidazole: c1nc2ccccc2[nH]1
N-isopropylformamide: C(=O)NC(C)C
2-aminoethan-1-ol: NCCO
N-(2-hydroxyethyl)formamide: C(=O)NCCO
2,3-dihydrobenzo[b][1,4]dioxine: c1ccc2c(c1)OCCO2
benzothiophene: c1cc2ccccc2s1
propylbenzene: CCCc1ccccc1
pyrrolidine-1-carbaldehyde: C(=O)N1CCCC1
1,4-dimethylpiperazine: CN1CCN(C)CC1
N-ethylformamide: C(=O)NCC
2-morpholinoethan-1-ol: OCCN1CCOCC1
4-ethylmorpholine: CCN1CCOCC1
indole: c1c[nH]c2ccccc12
quinoline: c1cnc2ccccc2c1
3-(dimethylamino)propan-1-ol: OCCCN(C)C
3-methylpyridine: Cc1cccnc1
cyclobutane: C1CCC1
formimidamide: C(=N)N
benzofuran: c1cc2ccccc2o1
1-methoxy-4-methylbenzene: Cc1ccc(OC)cc1
2-methylpyridine: Cc1ccccn1
acetonitrile: CC#N
1,2-dichlorobenzene: c1ccc(Cl)c(Cl)c1
N,N-dimethylaniline: c1ccc(N(C)C)cc1
hydrosulfonylbenzene: S(=O)(=O)c1ccccc1
N-methylacetamide: CNC(C)=O
hydrogen sulfide: S
2-phenylethan-1-amine: NCCc1ccccc1
2-(pyrrolidin-1-yl)ethan-1-ol: OCCN1CCCC1
methoxyethane: CCOC
1,2-dimethoxybenzene: c1ccc(OC)c(OC)c1
nitrobenzene: c1ccc([N+](=O)[O-])cc1
ethynylbenzene: C#Cc1ccccc1
N-(pyridin-3-yl)formamide: C(=O)Nc1cccnc1
2-(piperidin-1-yl)ethan-1-ol: OCCN1CCCCC1
benzenesulfonamide: c1ccc(S(N)(=O)=O)cc1
1-ethylpyrrolidine: CCN1CCCC1
pyrazole: c1cc[nH]n1
3-(piperidin-1-yl)propan-1-ol: OCCCN1CCCCC1
N,N-diethylformamide: C(=O)N(CC)CC
acetophenone: c1ccc(C(C)=O)cc1
benzooxazole: c1nc2ccccc2o1
4-methylpiperazine-1-carbaldehyde: C(=O)N1CCN(C)CC1
benzenethiol: Sc1ccccc1
sulfuric diamide: NS(N)(=O)=O
4-methoxyaniline: Nc1ccc(OC)cc1
1-chloro-4-methylbenzene: Cc1ccc(Cl)cc1
propan-1-amine: CCCN
ethoxybenzene: c1ccc(OCC)cc1
5-methylene-2-thioxothiazolidin-4-one: C=C1SC(=S)NC1=O
1,3-difluorobenzene: c1ccc(F)cc1F
(trifluoromethoxy)benzene: c1ccc(OC(F)(F)F)cc1
heptane: CCCCCCC
pyridin-2-amine: c1ccc(N)nc1
1-ethylpiperidine: CCN1CCCCC1
formohydrazide: C(=O)NN
2-chlorothiophene: c1ccc(Cl)s1
piperidin-4-ol: N1CCC(O)CC1
2-methylthiazole: c1csc(C)n1
N-cyclopropylformamide: C(=O)NC1CC1
prop-2-en-1-ol: OCC=C
cyclopentanamine: NC1CCCC1
urea: NC(N)=O
prop-1-ene: CC=C
(methylsulfonyl)benzene: c1ccc(S(C)(=O)=O)cc1
difluoromethanol: OC(F)F
2-phenylacetamide: NC(=O)Cc1ccccc1
4-fluorobenzaldehyde: C(=O)c1ccc(F)cc1
N-propylformamide: C(=O)NCCC
N-tert-butylformamide: C(=O)NC(C)(C)C
tetrazole: c1nnn[nH]1
pyrrolidin-3-ol: N1CCC(O)C1
biphenyl: c1ccc(-c2ccccc2)cc1
cyclopropanamine: NC1CC1
formaldehyde oxime: C=NO
furan-2-carboxamide: NC(=O)c1ccco1
3-morpholinopropan-1-ol: OCCCN1CCOCC1
propionamide: NC(=O)CC
2-(piperazin-1-yl)ethan-1-ol: N1CCN(CCO)CC1
pyridin-3-ylmethanamine: NCc1cccnc1
N-hydroxyacrylamide: C=CC(=O)NO
N-(2-methoxyethyl)formamide: C(=O)NCCOC
2-methylthiophene: Cc1cccs1
tert-butylbenzene: c1ccc(C(C)(C)C)cc1
cyclohexanecarboxamide: NC(=O)C1CCCCC1
4-fluorophenol: Oc1ccc(F)cc1
2-ethynylpyridine: C#Cc1ccccn1
(4-methoxyphenyl)methanamine: NCc1ccc(OC)cc1
butyric acid: CCCC(=O)O
1-Acetylpiperazine: N1CCN(C(C)=O)CC1
3,5-dimethylisoxazole: c1c(C)noc1C
1-ethylpiperazine: N1CCN(CC)CC1
adamantane: C12CC3CC(CC(C3)C1)C2
1-chloro-3-methylbenzene: Cc1cccc(Cl)c1
1,2-difluorobenzene: c1ccc(F)c(F)c1
1-phenylurea: NC(=O)Nc1ccccc1
2-methylpropan-2-ol: OC(C)(C)C
1-chloro-2-methylbenzene: Cc1ccccc1Cl
N-phenethylformamide: C(=O)NCCc1ccccc1
isonicotinamide: NC(=O)c1ccncc1
N-methylcyclopentanamine: CNC1CCCC1
2-methoxyethan-1-amine: NCCOC
propionaldehyde: C(=O)CC
N-(4-chlorophenyl)formamide: C(=O)Nc1ccc(Cl)cc1
2-chloropyridine: c1ccc(Cl)nc1
N,N-dimethylpropan-1-amine: CCCN(C)C
5-methylenethiazolidine-2,4-dione: C=C1SC(=O)NC1=O
3-methoxypyridine: c1cncc(OC)c1
3-(trifluoromethyl)pyridine: c1ncccc1C(F)(F)F
4-methylbenzenesulfonamide: NS(=O)(=O)c1ccc(C)cc1
2-phenylethan-1-ol: OCCc1ccccc1
N-cyclopentylformamide: C(=O)NC1CCCC1
indazole: c1ccc2[nH]ncc2c1
cyclopentanol: OC1CCCC1
nicotinamide: NC(=O)c1cccnc1
isopentane: CCC(C)C
hydrosulfonylethane: S(=O)(=O)CC
tert-butyl carbamate: NC(=O)OC(C)(C)C
(tetrahydrofuran-2-yl)methanol: OCC1CCCO1
N,N-dimethylacetamide: CC(=O)N(C)C
1-phenylpiperazine: N1CCN(c2ccccc2)CC1
2-methylpropan-1-ol: C(C)(C)CO
N-methylethanamine: CCNC
1,3-dichlorobenzene: c1ccc(Cl)cc1Cl
tert-butyl formate: C(=O)OC(C)(C)C
thiophene-2-carbaldehyde: C(=O)c1cccs1
1-methyl-1,4-diazepane: N1CCCN(C)CC1
N-phenylacetamide: c1ccc(NC(C)=O)cc1
octane: CCCCCCCC
1-methoxy-2-methylbenzene: Cc1ccccc1OC
1H-pyrrole-2,5-dione: N1C(=O)C=CC1=O
sulfamic acid: OS(N)(=O)=O
2-methylisoindoline-1,3-dione: CN1C(=O)c2ccccc2C1=O
(difluoromethyl)phosphonic acid: C(F)(F)P(=O)(O)O
pyrimidin-2-amine: c1ccnc(N)n1
1H-benzo[d]imidazole-5-carboxamide: c1nc2cc(C(N)=O)ccc2[nH]1
2-methylpropan-2-amine: NC(C)(C)C
N-(4-fluorophenyl)formamide: C(=O)Nc1ccc(F)cc1
oxazole: c1cnco1
pyridin-3-ylmethanol: OCc1cccnc1
pyridin-3-ol: Oc1cccnc1
picolinamide: NC(=O)c1ccccn1
cyclopropylmethanol: OCC1CC1
ethyl carbamate: NC(=O)OCC
2-(diethylamino)ethan-1-ol: OCCN(CC)CC
pyrocatechol: c1ccc(O)c(O)c1
acrylamide: NC(=O)C=C
azetidine: N1CCC1
p-xylene: Cc1ccc(C)cc1
1-methylpiperidin-4-ol: OC1CCN(C)CC1
4-hydrosulfonylmorpholine: S(=O)(=O)N1CCOCC1
4-methyl-1H-imidazole: Cc1c[nH]cn1
N-(pyridin-4-yl)formamide: C(=O)Nc1ccncc1
4-methoxyphenol: Oc1ccc(OC)cc1
fluoromethane: CF
N-methylbenzamide: CNC(=O)c1ccccc1
pyridin-3-amine: Nc1cccnc1
pyridin-4-ylmethanamine: NCc1ccncc1
imidazole: c1ncc[nH]1
3-chlorophenol: Oc1cccc(Cl)c1
1-ethylurea: NC(=O)NCC
methyl benzoate: c1ccc(C(=O)OC)cc1
(aminomethylene)bis(phosphonic acid): NC(P(=O)(O)O)P(=O)(O)O
pyridin-4-amine: Nc1ccncc1
N-methyl-2-phenylcyclopropan-1-amine: CNC1CC1c1ccccc1
5-methoxy-3-methyl-1,3,4-oxadiazol-2(3H)-one: Cn1nc(OC)oc1=O
(methylsulfonyl)methane: CS(C)(=O)=O
1-(piperidin-1-yl)ethan-1-one: C1CCN(C(C)=O)CC1
methyl acetate: CC(=O)OC
4-chlorophenol: Oc1ccc(Cl)cc1
ethane-1,2-diamine: NCCN
4-methylpiperidine: N1CCC(C)CC1
benzyl formate: C(=O)OCc1ccccc1
N,N-dimethylsulfonic amide: S(=O)(=O)N(C)C
4-methoxybenzaldehyde: C(=O)c1ccc(OC)cc1
N-hydroxyacetamide: CC(=O)NO
2-fluoroethan-1-ol: OCCF
2-aminobenzamide: Nc1ccccc1C(N)=O
N-hydroxypropionamide: CCC(=O)NO
2H-tetrazole: c1nn[nH]n1
prop-2-yn-1-ol: OCC#C
piperidin-4-ylmethanol: N1CCC(CO)CC1
3-ethynylpyridine: C#Cc1cccnc1
4-chlorobenzaldehyde: C(=O)c1ccc(Cl)cc1
methylphosphonic acid: CP(=O)(O)O
isobutyramide: NC(=O)C(C)C
cyclopropylmethanamine: NCC1CC1
N,N-dimethylpyrrolidin-3-amine: N1CCC(N(C)C)C1
4,5-dihydrooxazol-2-amine: C1COC(N)=N1
1,2,3,4-tetrahydroisoquinoline: N1CCc2ccccc2C1
4-phenylmorpholine: c1ccc(N2CCOCC2)cc1
4,5-dihydro-1H-imidazole: C1=NCCN1
3-aminopropan-1-ol: NCCCO
2,2,2-trifluoroacetaldehyde: C(=O)C(F)(F)F
trifluoromethanethiol: SC(F)(F)F
N-ethylacetamide: CCNC(C)=O
N-methylaniline: N(C)c1ccccc1
phenylmethanethiol: SCc1ccccc1
4-(pyrrolidin-1-yl)piperidine: N1CCC(N2CCCC2)CC1
4-(trifluoromethyl)pyrimidine: c1nccc(C(F)(F)F)n1
1-methoxy-3-methylbenzene: Cc1cccc(OC)c1
N-butylformamide: C(=O)NCCCC
2,2,2-trifluoroethan-1-ol: OCC(F)(F)F
p-toluidine: Nc1ccc(C)cc1
1,3-dimethoxybenzene: c1cc(OC)cc(OC)c1
N,N-dimethyl-1-phenylmethanamine: CN(C)Cc1ccccc1
2-methylnaphthalene: Cc1ccc2ccccc2c1
tetrahydrofuran: C1CCCO1
acrylic acid: C=CC(=O)O
2-(methylamino)ethan-1-ol: CNCCO
4-methylbenzaldehyde: C(=O)c1ccc(C)cc1
3,4-dimethyl-1H-pyrazole-5-carboxylic acid: Cc1c(C)n[nH]c1C(=O)O
chloromethane: CCl
butyramide: NC(=O)CCC
1-chloro-4-hydrosulfonylbenzene: S(=O)(=O)c1ccc(Cl)cc1
difluoromethane: C(F)F
3-(pyrrolidin-1-yl)propan-1-ol: OCCCN1CCCC1
cyclopropylbenzene: C1CC1c1ccccc1
cumene: c1ccc(C(C)C)cc1
2-methyltetrahydrofuran: CC1CCCO1
N-methylpropan-2-amine: CNC(C)C
alanine: CC(N)C(=O)O
1,2,3,6-tetrahydropyridine: C1=CCNCC1
2-(trifluoromethyl)pyridine: c1ccc(C(F)(F)F)nc1
hydroquinone: Oc1ccc(O)cc1
4-fluoroaniline: Nc1ccc(F)cc1
1-fluoro-2-methoxybenzene: c1ccc(OC)c(F)c1
2-ethylidenehydrazine-1-carbothioamide: C(C)=NNC(N)=S
furan-2-carbaldehyde: C(=O)c1ccco1
butan-1-amine: NCCCC
triaza-1,2-dien-2-ium: N=[N+]=N
pyridin-2-ylmethanol: OCc1ccccn1
resorcinol: c1cc(O)cc(O)c1
piperidin-3-ol: N1CCCC(O)C1
cyclopropanecarboxamide: NC(=O)C1CC1
1-methyl-1H-1,2,4-triazole: Cn1cncn1
4-chlorobenzene-1,2-diol: Oc1ccc(Cl)cc1O
N-methyl-1-phenylmethanamine: N(C)Cc1ccccc1
pyrazin-2-amine: c1cnc(N)cn1
thiophen-2-ylmethanamine: NCc1cccs1
2-morpholinoethan-1-amine: NCCN1CCOCC1
thiomorpholine 1,1-dioxide: N1CCS(=O)(=O)CC1
2-isopropoxypyridine: c1ccc(OC(C)C)nc1
pyridazine: c1ccnnc1
3-fluoropyridine: c1ccc(F)cn1
isoquinoline: c1cncc2ccccc12
4-chloroaniline: Nc1ccc(Cl)cc1
pyrrolidin-2-one: N1CCCC1=O
5-methyloctahydropyrrolo[3,4-b]pyrrole: N1CCC2CN(C)CC21
4-methoxybenzamide: NC(=O)c1ccc(OC)cc1
m-cresol: Oc1cccc(C)c1
4,4,5,5-tetramethyl-1,3,2-dioxaborolane: B1OC(C)(C)C(C)(C)O1
N1,N1-dimethylethane-1,2-diamine: NCCN(C)C
1-phenylthiourea: NC(=S)Nc1ccccc1
1-methyl-4-(trifluoromethyl)benzene: Cc1ccc(C(F)(F)F)cc1
isopropoxybenzene: c1ccc(OC(C)C)cc1
4-methoxypiperidine: N1CCC(OC)CC1
1,2-dichloro-4-methylbenzene: Cc1ccc(Cl)c(Cl)c1
1-(4-chlorophenyl)urea: NC(=O)Nc1ccc(Cl)cc1
thiazol-2-amine: Nc1nccs1
o-xylene: c1ccc(C)c(C)c1
2-methyl-1,3,4-oxadiazole: c1nnc(C)o1
1-fluoro-3-methylbenzene: Cc1cccc(F)c1
(methoxymethyl)benzene: COCc1ccccc1
hydrazine: NN
1-cyclohexylurea: NC(=O)NC1CCCCC1
ethanethiol: SCC
N-hydroxypentanamide: CCCCC(=O)NO
thiophene-2-carboxamide: NC(=O)c1cccs1
N-(cyclopropylmethyl)formamide: C(=O)NCC1CC1
1-ethyl-2-methylpyrrolidine: CCN1CCCC1C
pyridin-4-ylmethanol: OCc1ccncc1
triethylamine: CCN(CC)CC
4-hydroxy-2-oxobut-3-enoic acid: C(O)=CC(=O)C(=O)O
isonicotinaldehyde: C(=O)c1ccncc1
1,1,1-trifluoroethane: CC(F)(F)F
isothiocyanic acid: N=C=S
phosphonic acid: P(=O)(O)O
2-hydroxy-4-oxobut-2-enoic acid: C(=O)C=C(O)C(=O)O
N,N-dimethylpiperidin-4-amine: CN(C)C1CCNCC1
1-(pyridin-2-yl)piperazine: N1CCN(c2ccccn2)CC1
Solution:
structure of commonly used r group replacements molecules:
water: O
smiles_non_kekule: O
smiles_kekule: O
inchi: InChI=1S/H2O/h1H2
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
smiles_kekule: O
inchi: InChI=1S/H2O/h1H2
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
methanol: OC
smiles_non_kekule: CO
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#8]-[#6]
smarts_isomeric: [#8]-[#6]
smiles_kekule: CO
inchi: InChI=1S/CH4O/c1-2/h2H,1H3
inchiKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
smarts: [#8]-[#6]
smarts_isomeric: [#8]-[#6]
ammonia: N
smiles_non_kekule: N
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
hydrogen chloride: Cl
smiles_non_kekule: Cl
smiles_kekule: Cl
inchi: InChI=1S/ClH/h1H
inchiKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
smarts: [#17]
smarts_isomeric: [#17]
smiles_kekule: Cl
inchi: InChI=1S/ClH/h1H
inchiKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
smarts: [#17]
smarts_isomeric: [#17]
hydrogen fluoride: F
smiles_non_kekule: F
smiles_kekule: F
inchi: InChI=1S/FH/h1H
inchiKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N
smarts: [#9]
smarts_isomeric: [#9]
smiles_kekule: F
inchi: InChI=1S/FH/h1H
inchiKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N
smarts: [#9]
smarts_isomeric: [#9]
ethane: CC
smiles_non_kekule: CC
smiles_kekule: CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3
inchiKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N
smarts: [#6]-[#6]
smarts_isomeric: [#6]-[#6]
smiles_kekule: CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3
inchiKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N
smarts: [#6]-[#6]
smarts_isomeric: [#6]-[#6]
hydrogen cyanide: C#N
smiles_non_kekule: C#N
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
formic acid: C(=O)O
smiles_non_kekule: O=CO
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#8]
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#8]
hydrogen bromide: Br
smiles_non_kekule: Br
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
fluroform: C(F)(F)F
smiles_non_kekule: FC(F)F
smiles_kekule: FC(F)F
inchi: InChI=1S/CHF3/c2-1(3)4/h1H
inchiKey: XPDWGBQVDMORPB-UHFFFAOYSA-N
smarts: [#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#9])(-[#9])-[#9]
smiles_kekule: FC(F)F
inchi: InChI=1S/CHF3/c2-1(3)4/h1H
inchiKey: XPDWGBQVDMORPB-UHFFFAOYSA-N
smarts: [#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#9])(-[#9])-[#9]
propane: C(C)C
smiles_non_kekule: CCC
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6](-[#6])-[#6]
smarts_isomeric: [#6](-[#6])-[#6]
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6](-[#6])-[#6]
smarts_isomeric: [#6](-[#6])-[#6]
toulene: Cc1ccccc1
smiles_non_kekule: Cc1ccccc1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=CC=C1
inchi: InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: YXFVVABEGXRONW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyridine: c1cccnc1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
dimethylamine: N(C)C
smiles_non_kekule: CNC
smiles_kekule: CNC
inchi: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3
inchiKey: ROSDSFDQCJNGOL-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]
smarts_isomeric: [#7](-[#6])-[#6]
smiles_kekule: CNC
inchi: InChI=1S/C2H7N/c1-3-2/h3H,1-2H3
inchiKey: ROSDSFDQCJNGOL-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]
smarts_isomeric: [#7](-[#6])-[#6]
ethanol: OCC
smiles_non_kekule: CCO
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]
formamide: C(N)=O
smiles_non_kekule: NC=O
smiles_kekule: NC=O
inchi: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
inchiKey: ZHNUHDYFZUAESO-UHFFFAOYSA-N
smarts: [#6](-[#7])=[#8]
smarts_isomeric: [#6](-[#7])=[#8]
smiles_kekule: NC=O
inchi: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
inchiKey: ZHNUHDYFZUAESO-UHFFFAOYSA-N
smarts: [#6](-[#7])=[#8]
smarts_isomeric: [#6](-[#7])=[#8]
morpholine: N1CCOCC1
smiles_non_kekule: C1COCCN1
smiles_kekule: C1COCCN1
inchi: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
inchiKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: C1COCCN1
inchi: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
inchiKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
nitro: [N+](=O)[O-]
smiles_non_kekule: O=[N+][O-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#7+](=[#8])-[#8-]
smarts_isomeric: [#7+](=[#8])-[#8-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#7+](=[#8])-[#8-]
smarts_isomeric: [#7+](=[#8])-[#8-]
isobutane: C(C)(C)C
smiles_non_kekule: CC(C)C
smiles_kekule: CC(C)C
inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
inchiKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
smarts: [#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)C
inchi: InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
inchiKey: NNPPMTNAJDCUHE-UHFFFAOYSA-N
smarts: [#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](-[#6])(-[#6])-[#6]
anisole: c1ccc(OC)cc1
smiles_non_kekule: COc1ccccc1
smiles_kekule: COC1=CC=CC=C1
inchi: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=CC=C1
inchi: InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: RDOXTESZEPMUJZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
flurobenzene: c1ccc(F)cc1
smiles_non_kekule: Fc1ccccc1
smiles_kekule: FC1=CC=CC=C1
inchi: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: FC1=CC=CC=C1
inchi: InChI=1S/C6H5F/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: PYLWMHQQBFSUBP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
cyclohexane: C1CCCCC1
smiles_non_kekule: C1CCCCC1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
acetic acid: CC(=O)O
smiles_non_kekule: CC(=O)O
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]
smiles_kekule: CC(=O)O
inchi: InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
inchiKey: QTBSBXVTEAMEQO-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]
methyl formate: C(=O)OC
smiles_non_kekule: COC=O
smiles_kekule: COC=O
inchi: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
inchiKey: TZIHFWKZFHZASV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]
smiles_kekule: COC=O
inchi: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
inchiKey: TZIHFWKZFHZASV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]
butane: CCCC
smiles_non_kekule: CCCC
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]
acetamide: NC(C)=O
smiles_non_kekule: CC(N)=O
smiles_kekule: CC(N)=O
inchi: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
inchiKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6])=[#8]
smiles_kekule: CC(N)=O
inchi: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
inchiKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6](-[#6])=[#8]
methanamine: NC
smiles_non_kekule: CN
smiles_kekule: CN
inchi: InChI=1S/CH5N/c1-2/h2H2,1H3
inchiKey: BAVYZALUXZFZLV-UHFFFAOYSA-N
smarts: [#7]-[#6]
smarts_isomeric: [#7]-[#6]
smiles_kekule: CN
inchi: InChI=1S/CH5N/c1-2/h2H2,1H3
inchiKey: BAVYZALUXZFZLV-UHFFFAOYSA-N
smarts: [#7]-[#6]
smarts_isomeric: [#7]-[#6]
acetaldehyde: C(C)=O
smiles_non_kekule: CC=O
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#8]
smarts_isomeric: [#6](-[#6])=[#8]
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#8]
smarts_isomeric: [#6](-[#6])=[#8]
chlorobenzene: c1ccc(Cl)cc1
smiles_non_kekule: Clc1ccccc1
smiles_kekule: ClC1=CC=CC=C1
inchi: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: ClC1=CC=CC=C1
inchi: InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: MVPPADPHJFYWMZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
1-methylpiperazine: N1CCN(C)CC1
smiles_non_kekule: CN1CCNCC1
smiles_kekule: CN1CCNCC1
inchi: InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
inchiKey: PVOAHINGSUIXLS-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smiles_kekule: CN1CCNCC1
inchi: InChI=1S/C5H12N2/c1-7-4-2-6-3-5-7/h6H,2-5H2,1H3
inchiKey: PVOAHINGSUIXLS-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
phenylmethanol: OCc1ccccc1
smiles_non_kekule: OCc1ccccc1
smiles_kekule: OCC1=CC=CC=C1
inchi: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
inchiKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: OCC1=CC=CC=C1
inchi: InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
inchiKey: WVDDGKGOMKODPV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ethylbenzene: CCc1ccccc1
smiles_non_kekule: CCc1ccccc1
smiles_kekule: CCC1=CC=CC=C1
inchi: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
inchiKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC1=CC=CC=C1
inchi: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
inchiKey: YNQLUTRBYVCPMQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
piperidine: N1CCCCC1
smiles_non_kekule: C1CCNCC1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
thiophene: c1cccs1
smiles_non_kekule: c1ccsc1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
cyclopropane: C1CC1
smiles_non_kekule: C1CC1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
phenol: Oc1ccccc1
smiles_non_kekule: Oc1ccccc1
smiles_kekule: OC1=CC=CC=C1
inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: OC1=CC=CC=C1
inchi: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
aniline: Nc1ccccc1
smiles_non_kekule: Nc1ccccc1
smiles_kekule: NC1=CC=CC=C1
inchi: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
inchiKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC1=CC=CC=C1
inchi: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
inchiKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
hydrosulfonylmethane: S(C)(=O)=O
smiles_non_kekule: C[SH](=O)=O
smiles_kekule: C[SH](=O)=O
inchi: InChI=1S/CH4O2S/c1-4(2)3/h4H,1H3
inchiKey: KEIVLHIFSZBKGU-UHFFFAOYSA-N
smarts: [#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#16](-[#6])(=[#8])=[#8]
smiles_kekule: C[SH](=O)=O
inchi: InChI=1S/CH4O2S/c1-4(2)3/h4H,1H3
inchiKey: KEIVLHIFSZBKGU-UHFFFAOYSA-N
smarts: [#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#16](-[#6])(=[#8])=[#8]
piperazine: N1CCNCC1
smiles_non_kekule: C1CNCCN1
smiles_kekule: C1CNCCN1
inchi: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
inchiKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smiles_kekule: C1CNCCN1
inchi: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
inchiKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
pyrrolidine: N1CCCC1
smiles_non_kekule: C1CCNC1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-1
4-methylmorpholine: CN1CCOCC1
smiles_non_kekule: CN1CCOCC1
smiles_kekule: CN1CCOCC1
inchi: InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3
inchiKey: SJRJJKPEHAURKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: CN1CCOCC1
inchi: InChI=1S/C5H11NO/c1-6-2-4-7-5-3-6/h2-5H2,1H3
inchiKey: SJRJJKPEHAURKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
hydrogen iodide: I
smiles_non_kekule: I
smiles_kekule: I
inchi: InChI=1S/HI/h1H
inchiKey: XMBWDFGMSWQBCA-UHFFFAOYSA-N
smarts: [#53]
smarts_isomeric: [#53]
smiles_kekule: I
inchi: InChI=1S/HI/h1H
inchiKey: XMBWDFGMSWQBCA-UHFFFAOYSA-N
smarts: [#53]
smarts_isomeric: [#53]
ethyl formate: C(=O)OCC
smiles_non_kekule: CCOC=O
smiles_kekule: CCOC=O
inchi: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
inchiKey: WBJINCZRORDGAQ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]-[#6]
smiles_kekule: CCOC=O
inchi: InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
inchiKey: WBJINCZRORDGAQ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]-[#6]
sulfonic amide: S(N)(=O)=O
smiles_non_kekule: N[SH](=O)=O
smiles_kekule: N[SH](=O)=O
inchi: InChI=1S/H3NO2S/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: AHZVGADFMXTGBU-UHFFFAOYSA-N
smarts: [#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#16](-[#7])(=[#8])=[#8]
smiles_kekule: N[SH](=O)=O
inchi: InChI=1S/H3NO2S/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: AHZVGADFMXTGBU-UHFFFAOYSA-N
smarts: [#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#16](-[#7])(=[#8])=[#8]
phenylmethanamine: NCc1ccccc1
smiles_non_kekule: NCc1ccccc1
smiles_kekule: NCC1=CC=CC=C1
inchi: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
inchiKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NCC1=CC=CC=C1
inchi: InChI=1S/C7H9N/c8-6-7-4-2-1-3-5-7/h1-5H,6,8H2
inchiKey: WGQKYBSKWIADBV-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N-methylformamide: C(=O)NC
smiles_non_kekule: CNC=O
smiles_kekule: CNC=O
inchi: InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
inchiKey: ATHHXGZTWNVVOU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]
smiles_kekule: CNC=O
inchi: InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)
inchiKey: ATHHXGZTWNVVOU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]
trimethylamine: CN(C)C
smiles_non_kekule: CN(C)C
smiles_kekule: CN(C)C
inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
inchiKey: GETQZCLCWQTVFV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]
smiles_kekule: CN(C)C
inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
inchiKey: GETQZCLCWQTVFV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]
N,N-dimethylformamide: C(=O)N(C)C
smiles_non_kekule: CN(C)C=O
smiles_kekule: CN(C)C=O
inchi: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
inchiKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7](-[#6])-[#6]
smiles_kekule: CN(C)C=O
inchi: InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
inchiKey: ZMXDDKWLCZADIW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7](-[#6])-[#6]
thiol: SC
smiles_non_kekule: CS
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#16]-[#6]
smarts_isomeric: [#16]-[#6]
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#16]-[#6]
smarts_isomeric: [#16]-[#6]
benzaldehyde: C(=O)c1ccccc1
smiles_non_kekule: O=Cc1ccccc1
smiles_kekule: O=CC1=CC=CC=C1
inchi: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
inchiKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=CC1=CC=CC=C1
inchi: InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
inchiKey: HUMNYLRZRPPJDN-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1-methylpiperidine: CN1CCCCC1
smiles_non_kekule: CN1CCCCC1
smiles_kekule: CN1CCCCC1
inchi: InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3
inchiKey: PAMIQIKDUOTOBW-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CN1CCCCC1
inchi: InChI=1S/C6H13N/c1-7-5-3-2-4-6-7/h2-6H2,1H3
inchiKey: PAMIQIKDUOTOBW-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
cyclopentane: C1CCCC1
smiles_non_kekule: C1CCCC1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
N-hydroxyformamide: C(=O)NO
smiles_non_kekule: O=CNO
smiles_kekule: O=CNO
inchi: InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)
inchiKey: KDGKTJGPFXIBEB-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6](=[#8])-[#7]-[#8]
smiles_kekule: O=CNO
inchi: InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)
inchiKey: KDGKTJGPFXIBEB-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6](=[#8])-[#7]-[#8]
pyrimidine: c1cncnc1
smiles_non_kekule: c1cncnc1
smiles_kekule: C1=CN=CN=C1
inchi: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
inchiKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CN=CN=C1
inchi: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
inchiKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#7]:[#6]:1
furan: c1ccco1
smiles_non_kekule: c1ccoc1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
ethanamine: CCN
smiles_non_kekule: CCN
smiles_kekule: CCN
inchi: InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
inchiKey: QUSNBJAOOMFDIB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#7]
smiles_kekule: CCN
inchi: InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3
inchiKey: QUSNBJAOOMFDIB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#7]
benzonitrile: c1ccc(C#N)cc1
smiles_non_kekule: N#Cc1ccccc1
smiles_kekule: N#CC1=CC=CC=C1
inchi: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
inchiKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]#[#7]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]#[#7]):[#6]:[#6]:1
smiles_kekule: N#CC1=CC=CC=C1
inchi: InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
inchiKey: JFDZBHWFFUWGJE-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]#[#7]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]#[#7]):[#6]:[#6]:1
propionic acid: CCC(=O)O
smiles_non_kekule: CCC(=O)O
smiles_kekule: CCC(=O)O
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
inchiKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]
smiles_kekule: CCC(=O)O
inchi: InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)
inchiKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]
propan-2-ol: OC(C)C
smiles_non_kekule: CC(C)O
smiles_kekule: CC(C)O
inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
inchiKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)O
inchi: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
inchiKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]
methanesulfonamide: NS(C)(=O)=O
smiles_non_kekule: CS(N)(=O)=O
smiles_kekule: CS(N)(=O)=O
inchi: InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)
inchiKey: HNQIVZYLYMDVSB-UHFFFAOYSA-N
smarts: [#7]-[#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#7]-[#16](-[#6])(=[#8])=[#8]
smiles_kekule: CS(N)(=O)=O
inchi: InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)
inchiKey: HNQIVZYLYMDVSB-UHFFFAOYSA-N
smarts: [#7]-[#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#7]-[#16](-[#6])(=[#8])=[#8]
pentane: CCCCC
smiles_non_kekule: CCCCC
smiles_kekule: CCCCC
inchi: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
inchiKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCC
inchi: InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
inchiKey: OFBQJSOFQDEBGM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]
morpholine-4-carbaldehyde: C(=O)N1CCOCC1
smiles_non_kekule: O=CN1CCOCC1
smiles_kekule: O=CN1CCOCC1
inchi: InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2
inchiKey: LCEDQNDDFOCWGG-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: O=CN1CCOCC1
inchi: InChI=1S/C5H9NO2/c7-5-6-1-3-8-4-2-6/h5H,1-4H2
inchiKey: LCEDQNDDFOCWGG-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
trifluoromethanol: OC(F)(F)F
smiles_non_kekule: OC(F)(F)F
smiles_kekule: OC(F)(F)F
inchi: InChI=1S/CHF3O/c2-1(3,4)5/h5H
inchiKey: WZCZNEGTXVXAAS-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#8]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: OC(F)(F)F
inchi: InChI=1S/CHF3O/c2-1(3,4)5/h5H
inchiKey: WZCZNEGTXVXAAS-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#8]-[#6](-[#9])(-[#9])-[#9]
methoxymethane: COC
smiles_non_kekule: COC
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
cyclohexanamine: NC1CCCCC1
smiles_non_kekule: NC1CCCCC1
smiles_kekule: NC1CCCCC1
inchi: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
inchiKey: PAFZNILMFXTMIY-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: NC1CCCCC1
inchi: InChI=1S/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2
inchiKey: PAFZNILMFXTMIY-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
formaldehyde: C=O
smiles_non_kekule: C=O
smiles_kekule: C=O
inchi: InChI=1S/CH2O/c1-2/h1H2
inchiKey: WSFSSNUMVMOOMR-UHFFFAOYSA-N
smarts: [#6]=[#8]
smarts_isomeric: [#6]=[#8]
smiles_kekule: C=O
inchi: InChI=1S/CH2O/c1-2/h1H2
inchiKey: WSFSSNUMVMOOMR-UHFFFAOYSA-N
smarts: [#6]=[#8]
smarts_isomeric: [#6]=[#8]
N-phenylformamide: C(=O)Nc1ccccc1
smiles_non_kekule: O=CNc1ccccc1
smiles_kekule: O=CNC1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
inchiKey: DYDNPESBYVVLBO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=CNC1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c9-6-8-7-4-2-1-3-5-7/h1-6H,(H,8,9)
inchiKey: DYDNPESBYVVLBO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
butan-1-ol: OCCCC
smiles_non_kekule: CCCCO
smiles_kekule: CCCCO
inchi: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
inchiKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCO
inchi: InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
inchiKey: LRHPLDYGYMQRHN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]
pyrazine: c1cnccn1
smiles_non_kekule: c1cnccn1
smiles_kekule: C1=CN=CC=N1
inchi: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
inchiKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smiles_kekule: C1=CN=CC=N1
inchi: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
inchiKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
naphthalene: c1ccc2ccccc2c1
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
propan-1-ol: OCCC
smiles_non_kekule: CCCO
smiles_kekule: CCCO
inchi: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
inchiKey: BDERNNFJNOPAEC-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]
smiles_kekule: CCCO
inchi: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
inchiKey: BDERNNFJNOPAEC-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]
benzamide: NC(=O)c1ccccc1
smiles_non_kekule: NC(=O)c1ccccc1
smiles_kekule: NC(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
inchiKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
inchiKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1-methyl-1H-pyrazole: c1cnn(C)c1
smiles_non_kekule: Cn1cccn1
smiles_kekule: CN1C=CC=N1
inchi: InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
inchiKey: UQFQONCQIQEYPJ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#7](-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#7](-[#6]):[#6]:1
smiles_kekule: CN1C=CC=N1
inchi: InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3
inchiKey: UQFQONCQIQEYPJ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#7](-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#7](-[#6]):[#6]:1
N-benzylformamide: C(=O)NCc1ccccc1
smiles_non_kekule: O=CNCc1ccccc1
smiles_kekule: O=CNCC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
inchiKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=CNCC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,9,10)
inchiKey: IIBOGKHTXBPGEI-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
propan-2-amine: NC(C)C
smiles_non_kekule: CC(C)N
smiles_kekule: CC(C)N
inchi: InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
inchiKey: JJWLVOIRVHMVIS-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#7]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)N
inchi: InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
inchiKey: JJWLVOIRVHMVIS-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#7]-[#6](-[#6])-[#6]
1,3-Benzodioxole: c1ccc2c(c1)OCO2
smiles_non_kekule: c1ccc2c(c1)OCO2
smiles_kekule: C1=CC=C2OCOC2=C1
inchi: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
inchiKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smiles_kekule: C1=CC=C2OCOC2=C1
inchi: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
inchiKey: FTNJQNQLEGKTGD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
1-methylpyrrolidine: CN1CCCC1
smiles_non_kekule: CN1CCCC1
smiles_kekule: CN1CCCC1
inchi: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
inchiKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CN1CCCC1
inchi: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
inchiKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
methylcyclohexane: CC1CCCCC1
smiles_non_kekule: CC1CCCCC1
smiles_kekule: CC1CCCCC1
inchi: InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
inchiKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC1CCCCC1
inchi: InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
inchiKey: UAEPNZWRGJTJPN-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
ethyne: C#C
smiles_non_kekule: C#C
smiles_kekule: C#C
inchi: InChI=1S/C2H2/c1-2/h1-2H
inchiKey: HSFWRNGVRCDJHI-UHFFFAOYSA-N
smarts: [#6]#[#6]
smarts_isomeric: [#6]#[#6]
smiles_kekule: C#C
inchi: InChI=1S/C2H2/c1-2/h1-2H
inchiKey: HSFWRNGVRCDJHI-UHFFFAOYSA-N
smarts: [#6]#[#6]
smarts_isomeric: [#6]#[#6]
2-methoxypyridine: c1ccc(OC)nc1
smiles_non_kekule: COc1ccccn1
smiles_kekule: COC1=CC=CC=N1
inchi: InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
inchiKey: IWTFOFMTUOBLHG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#7]:[#6]:1
smiles_kekule: COC1=CC=CC=N1
inchi: InChI=1S/C6H7NO/c1-8-6-4-2-3-5-7-6/h2-5H,1H3
inchiKey: IWTFOFMTUOBLHG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#7]:[#6]:1
N,N-dimethylethanamine: CCN(C)C
smiles_non_kekule: CCN(C)C
smiles_kekule: CCN(C)C
inchi: InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3
inchiKey: DAZXVJBJRMWXJP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCN(C)C
inchi: InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3
inchiKey: DAZXVJBJRMWXJP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6])-[#6]
thiazole: c1nccs1
smiles_non_kekule: c1cscn1
smiles_kekule: C1=CSC=N1
inchi: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
inchiKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smiles_kekule: C1=CSC=N1
inchi: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
inchiKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#16]:1
bromobenzene: c1ccc(Br)cc1
smiles_non_kekule: Brc1ccccc1
smiles_kekule: BrC1=CC=CC=C1
inchi: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1
smiles_kekule: BrC1=CC=CC=C1
inchi: InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: QARVLSVVCXYDNA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1
4-methylpyridine: Cc1ccncc1
smiles_non_kekule: Cc1ccncc1
smiles_kekule: CC1=CC=NC=C1
inchi: InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
inchiKey: FKNQCJSGGFJEIZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: CC1=CC=NC=C1
inchi: InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
inchiKey: FKNQCJSGGFJEIZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
2-methoxyethan-1-ol: OCCOC
smiles_non_kekule: COCCO
smiles_kekule: COCCO
inchi: InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
inchiKey: XNWFRZJHXBZDAG-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#8]-[#6]
smiles_kekule: COCCO
inchi: InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
inchiKey: XNWFRZJHXBZDAG-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#8]-[#6]
hexane: CCCCCC
smiles_non_kekule: CCCCCC
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
Tetrahydropyran: C1CCOCC1
smiles_non_kekule: C1CCOCC1
smiles_kekule: C1CCOCC1
inchi: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
inchiKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: C1CCOCC1
inchi: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
inchiKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
1H-pyrazole: c1cn[nH]c1
smiles_non_kekule: c1cn[nH]c1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#7H]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#7H]:[#6]:1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#7H]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#7H]:[#6]:1
1-methyl-1H-imidazole: Cn1ccnc1
smiles_non_kekule: Cn1ccnc1
smiles_kekule: CN1C=CN=C1
inchi: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
inchiKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: CN1C=CN=C1
inchi: InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3
inchiKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#6]:[#7]:[#6]:1
benzoic acid: c1ccc(C(=O)O)cc1
smiles_non_kekule: O=C(O)c1ccccc1
smiles_kekule: O=C(O)C1=CC=CC=C1
inchi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
inchiKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]):[#6]:[#6]:1
smiles_kekule: O=C(O)C1=CC=CC=C1
inchi: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
inchiKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]):[#6]:[#6]:1
boronic acid: B(O)O
smiles_non_kekule: OBO
smiles_kekule: OBO
inchi: InChI=1S/BH3O2/c2-1-3/h1-3H
inchiKey: ZADPBFCGQRWHPN-UHFFFAOYSA-N
smarts: [#5](-[#8])-[#8]
smarts_isomeric: [#5](-[#8])-[#8]
smiles_kekule: OBO
inchi: InChI=1S/BH3O2/c2-1-3/h1-3H
inchiKey: ZADPBFCGQRWHPN-UHFFFAOYSA-N
smarts: [#5](-[#8])-[#8]
smarts_isomeric: [#5](-[#8])-[#8]
2-hydroxyacetic acid: OCC(=O)O
smiles_non_kekule: O=C(O)CO
smiles_kekule: O=C(O)CO
inchi: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
inchiKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#8]-[#6]-[#6](=[#8])-[#8]
smiles_kekule: O=C(O)CO
inchi: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
inchiKey: AEMRFAOFKBGASW-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#8]-[#6]-[#6](=[#8])-[#8]
ethene: C=C
smiles_non_kekule: C=C
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
piperidine-1-carbaldehyde: C(=O)N1CCCCC1
smiles_non_kekule: O=CN1CCCCC1
smiles_kekule: O=CN1CCCCC1
inchi: InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
inchiKey: FEWLNYSYJNLUOO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: O=CN1CCCCC1
inchi: InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
inchiKey: FEWLNYSYJNLUOO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
styrene: C=Cc1ccccc1
smiles_non_kekule: C=Cc1ccccc1
smiles_kekule: C=CC1=CC=CC=C1
inchi: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
inchiKey: PPBRXRYQALVLMV-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C=CC1=CC=CC=C1
inchi: InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2
inchiKey: PPBRXRYQALVLMV-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1-fluoro-4-methylbenzene: Cc1ccc(F)cc1
smiles_non_kekule: Cc1ccc(F)cc1
smiles_kekule: CC1=CC=C(F)C=C1
inchi: InChI=1S/C7H7F/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
inchiKey: WRWPPGUCZBJXKX-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(F)C=C1
inchi: InChI=1S/C7H7F/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
inchiKey: WRWPPGUCZBJXKX-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
ethylene glycol: OCCO
smiles_non_kekule: OCCO
smiles_kekule: OCCO
inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
inchiKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#8]
smarts_isomeric: [#8]-[#6]-[#6]-[#8]
smiles_kekule: OCCO
inchi: InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
inchiKey: LYCAIKOWRPUZTN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#8]
smarts_isomeric: [#8]-[#6]-[#6]-[#8]
2-(dimethylamino)ethan-1-ol: OCCN(C)C
smiles_non_kekule: CN(C)CCO
smiles_kekule: CN(C)CCO
inchi: InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
inchiKey: UEEJHVSXFDXPFK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CN(C)CCO
inchi: InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3
inchiKey: UEEJHVSXFDXPFK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#7](-[#6])-[#6]
(trifluoromethyl)benzene: c1ccc(C(F)(F)F)cc1
smiles_non_kekule: FC(F)(F)c1ccccc1
smiles_kekule: FC(F)(F)C1=CC=CC=C1
inchi: InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
inchiKey: GETTZEONDQJALK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smiles_kekule: FC(F)(F)C1=CC=CC=C1
inchi: InChI=1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
inchiKey: GETTZEONDQJALK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
diethylamine: N(CC)CC
smiles_non_kekule: CCNCC
smiles_kekule: CCNCC
inchi: InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
inchiKey: HPNMFZURTQLUMO-UHFFFAOYSA-N
smarts: [#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCNCC
inchi: InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3
inchiKey: HPNMFZURTQLUMO-UHFFFAOYSA-N
smarts: [#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#7](-[#6]-[#6])-[#6]-[#6]
N-cyclohexylformamide: C(=O)NC1CCCCC1
smiles_non_kekule: O=CNC1CCCCC1
smiles_kekule: O=CNC1CCCCC1
inchi: InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
inchiKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: O=CNC1CCCCC1
inchi: InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
inchiKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
benzothiazole: c1nc2ccccc2s1
smiles_non_kekule: c1ccc2scnc2c1
smiles_kekule: C1=CC=C2SC=NC2=C1
inchi: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smiles_kekule: C1=CC=C2SC=NC2=C1
inchi: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
methylcyclopropane: CC1CC1
smiles_non_kekule: CC1CC1
smiles_kekule: CC1CC1
inchi: InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3
inchiKey: VNXBKJFUJUWOCW-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-1
smiles_kekule: CC1CC1
inchi: InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3
inchiKey: VNXBKJFUJUWOCW-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-1
N-ethyl-N-methylethanamine: CN(CC)CC
smiles_non_kekule: CCN(C)CC
smiles_kekule: CCN(C)CC
inchi: InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3
inchiKey: GNVRJGIVDSQCOP-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCN(C)CC
inchi: InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3
inchiKey: GNVRJGIVDSQCOP-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#7](-[#6]-[#6])-[#6]-[#6]
1H-benzoimidazole: c1nc2ccccc2[nH]1
smiles_non_kekule: c1ccc2[nH]cnc2c1
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
N-isopropylformamide: C(=O)NC(C)C
smiles_non_kekule: CC(C)NC=O
smiles_kekule: CC(C)NC=O
inchi: InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
inchiKey: KVTGAKFJRLBHLU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)NC=O
inchi: InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
inchiKey: KVTGAKFJRLBHLU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6](-[#6])-[#6]
2-aminoethan-1-ol: NCCO
smiles_non_kekule: NCCO
smiles_kekule: NCCO
inchi: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
inchiKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#8]
smiles_kekule: NCCO
inchi: InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2
inchiKey: HZAXFHJVJLSVMW-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#8]
N-(2-hydroxyethyl)formamide: C(=O)NCCO
smiles_non_kekule: O=CNCCO
smiles_kekule: O=CNCCO
inchi: InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)
inchiKey: BAMUPQJDKBGDPU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]
smiles_kekule: O=CNCCO
inchi: InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)
inchiKey: BAMUPQJDKBGDPU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]
2,3-dihydrobenzo[b][1,4]dioxine: c1ccc2c(c1)OCCO2
smiles_non_kekule: c1ccc2c(c1)OCCO2
smiles_kekule: C1=CC=C2OCCOC2=C1
inchi: InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
inchiKey: BNBQRQQYDMDJAH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#8]-2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#8]-2
smiles_kekule: C1=CC=C2OCCOC2=C1
inchi: InChI=1S/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H2
inchiKey: BNBQRQQYDMDJAH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#8]-2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#6]-[#8]-2
benzothiophene: c1cc2ccccc2s1
smiles_non_kekule: c1ccc2sccc2c1
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#16]:1
propylbenzene: CCCc1ccccc1
smiles_non_kekule: CCCc1ccccc1
smiles_kekule: CCCC1=CC=CC=C1
inchi: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
inchiKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCCC1=CC=CC=C1
inchi: InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
inchiKey: ODLMAHJVESYWTB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyrrolidine-1-carbaldehyde: C(=O)N1CCCC1
smiles_non_kekule: O=CN1CCCC1
smiles_kekule: O=CN1CCCC1
inchi: InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
inchiKey: AGRIQBHIKABLPJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: O=CN1CCCC1
inchi: InChI=1S/C5H9NO/c7-5-6-3-1-2-4-6/h5H,1-4H2
inchiKey: AGRIQBHIKABLPJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
1,4-dimethylpiperazine: CN1CCN(C)CC1
smiles_non_kekule: CN1CCN(C)CC1
smiles_kekule: CN1CCN(C)CC1
inchi: InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3
inchiKey: RXYPXQSKLGGKOL-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smiles_kekule: CN1CCN(C)CC1
inchi: InChI=1S/C6H14N2/c1-7-3-5-8(2)6-4-7/h3-6H2,1-2H3
inchiKey: RXYPXQSKLGGKOL-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
N-ethylformamide: C(=O)NCC
smiles_non_kekule: CCNC=O
smiles_kekule: CCNC=O
inchi: InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
inchiKey: KERBAAIBDHEFDD-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]
smiles_kekule: CCNC=O
inchi: InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
inchiKey: KERBAAIBDHEFDD-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]
2-morpholinoethan-1-ol: OCCN1CCOCC1
smiles_non_kekule: OCCN1CCOCC1
smiles_kekule: OCCN1CCOCC1
inchi: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2
inchiKey: KKFDCBRMNNSAAW-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: OCCN1CCOCC1
inchi: InChI=1S/C6H13NO2/c8-4-1-7-2-5-9-6-3-7/h8H,1-6H2
inchiKey: KKFDCBRMNNSAAW-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
4-ethylmorpholine: CCN1CCOCC1
smiles_non_kekule: CCN1CCOCC1
smiles_kekule: CCN1CCOCC1
inchi: InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3
inchiKey: HVCNXQOWACZAFN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: CCN1CCOCC1
inchi: InChI=1S/C6H13NO/c1-2-7-3-5-8-6-4-7/h2-6H2,1H3
inchiKey: HVCNXQOWACZAFN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
indole: c1c[nH]c2ccccc12
smiles_non_kekule: c1ccc2[nH]ccc2c1
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
quinoline: c1cnc2ccccc2c1
smiles_non_kekule: c1ccc2ncccc2c1
smiles_kekule: C1=CC2=CC=CN=C2C=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smiles_kekule: C1=CC2=CC=CN=C2C=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
3-(dimethylamino)propan-1-ol: OCCCN(C)C
smiles_non_kekule: CN(C)CCCO
smiles_kekule: CN(C)CCCO
inchi: InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3
inchiKey: PYSGFFTXMUWEOT-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CN(C)CCCO
inchi: InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3
inchiKey: PYSGFFTXMUWEOT-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]
3-methylpyridine: Cc1cccnc1
smiles_non_kekule: Cc1cccnc1
smiles_kekule: CC1=CC=CN=C1
inchi: InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
inchiKey: ITQTTZVARXURQS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: CC1=CC=CN=C1
inchi: InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
inchiKey: ITQTTZVARXURQS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
cyclobutane: C1CCC1
smiles_non_kekule: C1CCC1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
formimidamide: C(=N)N
smiles_non_kekule: N=CN
smiles_kekule: N=CN
inchi: InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
inchiKey: PNKUSGQVOMIXLU-UHFFFAOYSA-N
smarts: [#6](=[#7])-[#7]
smarts_isomeric: [#6](=[#7])-[#7]
smiles_kekule: N=CN
inchi: InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
inchiKey: PNKUSGQVOMIXLU-UHFFFAOYSA-N
smarts: [#6](=[#7])-[#7]
smarts_isomeric: [#6](=[#7])-[#7]
benzofuran: c1cc2ccccc2o1
smiles_non_kekule: c1ccc2occc2c1
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
1-methoxy-4-methylbenzene: Cc1ccc(OC)cc1
smiles_non_kekule: COc1ccc(C)cc1
smiles_kekule: COC1=CC=C(C)C=C1
inchi: InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
inchiKey: CHLICZRVGGXEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(C)C=C1
inchi: InChI=1S/C8H10O/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
inchiKey: CHLICZRVGGXEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
2-methylpyridine: Cc1ccccn1
smiles_non_kekule: Cc1ccccn1
smiles_kekule: CC1=CC=CC=N1
inchi: InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
inchiKey: BSKHPKMHTQYZBB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: CC1=CC=CC=N1
inchi: InChI=1S/C6H7N/c1-6-4-2-3-5-7-6/h2-5H,1H3
inchiKey: BSKHPKMHTQYZBB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
acetonitrile: CC#N
smiles_non_kekule: CC#N
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
smiles_kekule: CC#N
inchi: InChI=1S/C2H3N/c1-2-3/h1H3
inchiKey: WEVYAHXRMPXWCK-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6]#[#7]
1,2-dichlorobenzene: c1ccc(Cl)c(Cl)c1
smiles_non_kekule: Clc1ccccc1Cl
smiles_kekule: ClC1=CC=CC=C1Cl
inchi: InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
inchiKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smiles_kekule: ClC1=CC=CC=C1Cl
inchi: InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H
inchiKey: RFFLAFLAYFXFSW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
N,N-dimethylaniline: c1ccc(N(C)C)cc1
smiles_non_kekule: CN(C)c1ccccc1
smiles_kekule: CN(C)C1=CC=CC=C1
inchi: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
inchiKey: JLTDJTHDQAWBAV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7](-[#6])-[#6]):[#6]:[#6]:1
smiles_kekule: CN(C)C1=CC=CC=C1
inchi: InChI=1S/C8H11N/c1-9(2)8-6-4-3-5-7-8/h3-7H,1-2H3
inchiKey: JLTDJTHDQAWBAV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7](-[#6])-[#6]):[#6]:[#6]:1
hydrosulfonylbenzene: S(=O)(=O)c1ccccc1
smiles_non_kekule: O=[SH](=O)c1ccccc1
smiles_kekule: O=[SH](=O)C1=CC=CC=C1
inchi: InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5,9H
inchiKey: XYUAXZDQSDTCHO-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=[SH](=O)C1=CC=CC=C1
inchi: InChI=1S/C6H6O2S/c7-9(8)6-4-2-1-3-5-6/h1-5,9H
inchiKey: XYUAXZDQSDTCHO-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N-methylacetamide: CNC(C)=O
smiles_non_kekule: CNC(C)=O
smiles_kekule: CNC(C)=O
inchi: InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
inchiKey: OHLUUHNLEMFGTQ-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6])=[#8]
smiles_kekule: CNC(C)=O
inchi: InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)
inchiKey: OHLUUHNLEMFGTQ-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#7]-[#6](-[#6])=[#8]
hydrogen sulfide: S
smiles_non_kekule: S
smiles_kekule: S
inchi: InChI=1S/H2S/h1H2
inchiKey: RWSOTUBLDIXVET-UHFFFAOYSA-N
smarts: [#16]
smarts_isomeric: [#16]
smiles_kekule: S
inchi: InChI=1S/H2S/h1H2
inchiKey: RWSOTUBLDIXVET-UHFFFAOYSA-N
smarts: [#16]
smarts_isomeric: [#16]
2-phenylethan-1-amine: NCCc1ccccc1
smiles_non_kekule: NCCc1ccccc1
smiles_kekule: NCCC1=CC=CC=C1
inchi: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
inchiKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NCCC1=CC=CC=C1
inchi: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
inchiKey: BHHGXPLMPWCGHP-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
2-(pyrrolidin-1-yl)ethan-1-ol: OCCN1CCCC1
smiles_non_kekule: OCCN1CCCC1
smiles_kekule: OCCN1CCCC1
inchi: InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
inchiKey: XBRDBODLCHKXHI-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OCCN1CCCC1
inchi: InChI=1S/C6H13NO/c8-6-5-7-3-1-2-4-7/h8H,1-6H2
inchiKey: XBRDBODLCHKXHI-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
methoxyethane: CCOC
smiles_non_kekule: CCOC
smiles_kekule: CCOC
inchi: InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
inchiKey: XOBKSJJDNFUZPF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]
smiles_kekule: CCOC
inchi: InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3
inchiKey: XOBKSJJDNFUZPF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]
1,2-dimethoxybenzene: c1ccc(OC)c(OC)c1
smiles_non_kekule: COc1ccccc1OC
smiles_kekule: COC1=CC=CC=C1OC
inchi: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
inchiKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1
smiles_kekule: COC1=CC=CC=C1OC
inchi: InChI=1S/C8H10O2/c1-9-7-5-3-4-6-8(7)10-2/h3-6H,1-2H3
inchiKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#8]-[#6]):[#6]:1
nitrobenzene: c1ccc([N+](=O)[O-])cc1
smiles_non_kekule: O=[N+]([O-])c1ccccc1
smiles_kekule: O=[N+]([O-])C1=CC=CC=C1
inchi: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
inchiKey: LQNUZADURLCDLV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7+](=[#8])-[#8-]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7+](=[#8])-[#8-]):[#6]:[#6]:1
smiles_kekule: O=[N+]([O-])C1=CC=CC=C1
inchi: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
inchiKey: LQNUZADURLCDLV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7+](=[#8])-[#8-]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7+](=[#8])-[#8-]):[#6]:[#6]:1
ethynylbenzene: C#Cc1ccccc1
smiles_non_kekule: C#Cc1ccccc1
smiles_kekule: C#CC1=CC=CC=C1
inchi: InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
inchiKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C#CC1=CC=CC=C1
inchi: InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
inchiKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N-(pyridin-3-yl)formamide: C(=O)Nc1cccnc1
smiles_non_kekule: O=CNc1cccnc1
smiles_kekule: O=CNC1=CC=CN=C1
inchi: InChI=1S/C6H6N2O/c9-5-8-6-2-1-3-7-4-6/h1-5H,(H,8,9)
inchiKey: CBKFHSNATJJWQK-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: O=CNC1=CC=CN=C1
inchi: InChI=1S/C6H6N2O/c9-5-8-6-2-1-3-7-4-6/h1-5H,(H,8,9)
inchiKey: CBKFHSNATJJWQK-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
2-(piperidin-1-yl)ethan-1-ol: OCCN1CCCCC1
smiles_non_kekule: OCCN1CCCCC1
smiles_kekule: OCCN1CCCCC1
inchi: InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2
inchiKey: KZTWONRVIPPDKH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OCCN1CCCCC1
inchi: InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2
inchiKey: KZTWONRVIPPDKH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
benzenesulfonamide: c1ccc(S(N)(=O)=O)cc1
smiles_non_kekule: NS(=O)(=O)c1ccccc1
smiles_kekule: NS(=O)(=O)C1=CC=CC=C1
inchi: InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
inchiKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#16](-[#7])(=[#8])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#16](-[#7])(=[#8])=[#8]):[#6]:[#6]:1
smiles_kekule: NS(=O)(=O)C1=CC=CC=C1
inchi: InChI=1S/C6H7NO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
inchiKey: KHBQMWCZKVMBLN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#16](-[#7])(=[#8])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#16](-[#7])(=[#8])=[#8]):[#6]:[#6]:1
1-ethylpyrrolidine: CCN1CCCC1
smiles_non_kekule: CCN1CCCC1
smiles_kekule: CCN1CCCC1
inchi: InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3
inchiKey: ONQBOTKLCMXPOF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCN1CCCC1
inchi: InChI=1S/C6H13N/c1-2-7-5-3-4-6-7/h2-6H2,1H3
inchiKey: ONQBOTKLCMXPOF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
pyrazole: c1cc[nH]n1
smiles_non_kekule: c1cn[nH]c1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7H]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7H]:[#7]:1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7H]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7H]:[#7]:1
3-(piperidin-1-yl)propan-1-ol: OCCCN1CCCCC1
smiles_non_kekule: OCCCN1CCCCC1
smiles_kekule: OCCCN1CCCCC1
inchi: InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2
inchiKey: PLRXAFVBCHEMGD-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OCCCN1CCCCC1
inchi: InChI=1S/C8H17NO/c10-8-4-7-9-5-2-1-3-6-9/h10H,1-8H2
inchiKey: PLRXAFVBCHEMGD-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
N,N-diethylformamide: C(=O)N(CC)CC
smiles_non_kekule: CCN(C=O)CC
smiles_kekule: CCN(C=O)CC
inchi: InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3
inchiKey: SUAKHGWARZSWIH-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCN(C=O)CC
inchi: InChI=1S/C5H11NO/c1-3-6(4-2)5-7/h5H,3-4H2,1-2H3
inchiKey: SUAKHGWARZSWIH-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7](-[#6]-[#6])-[#6]-[#6]
acetophenone: c1ccc(C(C)=O)cc1
smiles_non_kekule: CC(=O)c1ccccc1
smiles_kekule: CC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
inchiKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])=[#8]):[#6]:[#6]:1
smiles_kekule: CC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
inchiKey: KWOLFJPFCHCOCG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])=[#8]):[#6]:[#6]:1
benzooxazole: c1nc2ccccc2o1
smiles_non_kekule: c1ccc2ocnc2c1
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#8]:1
4-methylpiperazine-1-carbaldehyde: C(=O)N1CCN(C)CC1
smiles_non_kekule: CN1CCN(C=O)CC1
smiles_kekule: CN1CCN(C=O)CC1
inchi: InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3
inchiKey: JQTMGOLZSBTZMS-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smiles_kekule: CN1CCN(C=O)CC1
inchi: InChI=1S/C6H12N2O/c1-7-2-4-8(6-9)5-3-7/h6H,2-5H2,1H3
inchiKey: JQTMGOLZSBTZMS-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
benzenethiol: Sc1ccccc1
smiles_non_kekule: Sc1ccccc1
smiles_kekule: SC1=CC=CC=C1
inchi: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N
smarts: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: SC1=CC=CC=C1
inchi: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N
smarts: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
sulfuric diamide: NS(N)(=O)=O
smiles_non_kekule: NS(N)(=O)=O
smiles_kekule: NS(N)(=O)=O
inchi: InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)
inchiKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
smarts: [#7]-[#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#7]-[#16](-[#7])(=[#8])=[#8]
smiles_kekule: NS(N)(=O)=O
inchi: InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)
inchiKey: NVBFHJWHLNUMCV-UHFFFAOYSA-N
smarts: [#7]-[#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#7]-[#16](-[#7])(=[#8])=[#8]
4-methoxyaniline: Nc1ccc(OC)cc1
smiles_non_kekule: COc1ccc(N)cc1
smiles_kekule: COC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
inchiKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
inchiKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
1-chloro-4-methylbenzene: Cc1ccc(Cl)cc1
smiles_non_kekule: Cc1ccc(Cl)cc1
smiles_kekule: CC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
inchiKey: NPDACUSDTOMAMK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
inchiKey: NPDACUSDTOMAMK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
propan-1-amine: CCCN
smiles_non_kekule: CCCN
smiles_kekule: CCCN
inchi: InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
inchiKey: WGYKZJWCGVVSQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#7]
smiles_kekule: CCCN
inchi: InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
inchiKey: WGYKZJWCGVVSQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#7]
ethoxybenzene: c1ccc(OCC)cc1
smiles_non_kekule: CCOc1ccccc1
smiles_kekule: CCOC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
inchiKey: DLRJIFUOBPOJNS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]):[#6]:[#6]:1
smiles_kekule: CCOC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
inchiKey: DLRJIFUOBPOJNS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]-[#6]):[#6]:[#6]:1
5-methylene-2-thioxothiazolidin-4-one: C=C1SC(=S)NC1=O
smiles_non_kekule: C=C1SC(=S)NC1=O
smiles_kekule: C=C1SC(=S)NC1=O
inchi: InChI=1S/C4H3NOS2/c1-2-3(6)5-4(7)8-2/h1H2,(H,5,6,7)
inchiKey: ALDXAQBFSDSZJR-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#16]-[#6](=[#16])-[#7]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#16]-[#6](=[#16])-[#7]-[#6]-1=[#8]
smiles_kekule: C=C1SC(=S)NC1=O
inchi: InChI=1S/C4H3NOS2/c1-2-3(6)5-4(7)8-2/h1H2,(H,5,6,7)
inchiKey: ALDXAQBFSDSZJR-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#16]-[#6](=[#16])-[#7]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#16]-[#6](=[#16])-[#7]-[#6]-1=[#8]
1,3-difluorobenzene: c1ccc(F)cc1F
smiles_non_kekule: Fc1cccc(F)c1
smiles_kekule: FC1=CC=CC(F)=C1
inchi: InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
inchiKey: UEMGWPRHOOEKTA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1-[#9]
smiles_kekule: FC1=CC=CC(F)=C1
inchi: InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H
inchiKey: UEMGWPRHOOEKTA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1-[#9]
(trifluoromethoxy)benzene: c1ccc(OC(F)(F)F)cc1
smiles_non_kekule: FC(F)(F)Oc1ccccc1
smiles_kekule: FC(F)(F)OC1=CC=CC=C1
inchi: InChI=1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
inchiKey: GQHWSLKNULCZGI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smiles_kekule: FC(F)(F)OC1=CC=CC=C1
inchi: InChI=1S/C7H5F3O/c8-7(9,10)11-6-4-2-1-3-5-6/h1-5H
inchiKey: GQHWSLKNULCZGI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
heptane: CCCCCCC
smiles_non_kekule: CCCCCCC
smiles_kekule: CCCCCCC
inchi: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
inchiKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCCC
inchi: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
inchiKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
pyridin-2-amine: c1ccc(N)nc1
smiles_non_kekule: Nc1ccccn1
smiles_kekule: NC1=CC=CC=N1
inchi: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
inchiKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:1
smiles_kekule: NC1=CC=CC=N1
inchi: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7)
inchiKey: ICSNLGPSRYBMBD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]):[#7]:[#6]:1
1-ethylpiperidine: CCN1CCCCC1
smiles_non_kekule: CCN1CCCCC1
smiles_kekule: CCN1CCCCC1
inchi: InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
inchiKey: HTLZVHNRZJPSMI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCN1CCCCC1
inchi: InChI=1S/C7H15N/c1-2-8-6-4-3-5-7-8/h2-7H2,1H3
inchiKey: HTLZVHNRZJPSMI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
formohydrazide: C(=O)NN
smiles_non_kekule: NNC=O
smiles_kekule: NNC=O
inchi: InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)
inchiKey: XZBIXDPGRMLSTC-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#7]
smarts_isomeric: [#6](=[#8])-[#7]-[#7]
smiles_kekule: NNC=O
inchi: InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)
inchiKey: XZBIXDPGRMLSTC-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#7]
smarts_isomeric: [#6](=[#8])-[#7]-[#7]
2-chlorothiophene: c1ccc(Cl)s1
smiles_non_kekule: Clc1cccs1
smiles_kekule: ClC1=CC=CS1
inchi: InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H
inchiKey: GSFNQBFZFXUTBN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#16]:1
smiles_kekule: ClC1=CC=CS1
inchi: InChI=1S/C4H3ClS/c5-4-2-1-3-6-4/h1-3H
inchiKey: GSFNQBFZFXUTBN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#16]:1
piperidin-4-ol: N1CCC(O)CC1
smiles_non_kekule: OC1CCNCC1
smiles_kekule: OC1CCNCC1
inchi: InChI=1S/C5H11NO/c7-5-1-3-6-4-2-5/h5-7H,1-4H2
inchiKey: HDOWRFHMPULYOA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-[#6]-1
smiles_kekule: OC1CCNCC1
inchi: InChI=1S/C5H11NO/c7-5-1-3-6-4-2-5/h5-7H,1-4H2
inchiKey: HDOWRFHMPULYOA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-[#6]-1
2-methylthiazole: c1csc(C)n1
smiles_non_kekule: Cc1nccs1
smiles_kekule: CC1=NC=CS1
inchi: InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3
inchiKey: VZWOXDYRBDIHMA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#16]:[#6](-[#6]):[#7]:1
smarts_isomeric: [#6]1:[#6]:[#16]:[#6](-[#6]):[#7]:1
smiles_kekule: CC1=NC=CS1
inchi: InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3
inchiKey: VZWOXDYRBDIHMA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#16]:[#6](-[#6]):[#7]:1
smarts_isomeric: [#6]1:[#6]:[#16]:[#6](-[#6]):[#7]:1
N-cyclopropylformamide: C(=O)NC1CC1
smiles_non_kekule: O=CNC1CC1
smiles_kekule: O=CNC1CC1
inchi: InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
inchiKey: AWQVKAURKXXOCG-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1
smiles_kekule: O=CNC1CC1
inchi: InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)
inchiKey: AWQVKAURKXXOCG-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-1
prop-2-en-1-ol: OCC=C
smiles_non_kekule: C=CCO
smiles_kekule: C=CCO
inchi: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
inchiKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]=[#6]
smarts_isomeric: [#8]-[#6]-[#6]=[#6]
smiles_kekule: C=CCO
inchi: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
inchiKey: XXROGKLTLUQVRX-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]=[#6]
smarts_isomeric: [#8]-[#6]-[#6]=[#6]
cyclopentanamine: NC1CCCC1
smiles_non_kekule: NC1CCCC1
smiles_kekule: NC1CCCC1
inchi: InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2
inchiKey: NISGSNTVMOOSJQ-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: NC1CCCC1
inchi: InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2
inchiKey: NISGSNTVMOOSJQ-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
urea: NC(N)=O
smiles_non_kekule: NC(N)=O
smiles_kekule: NC(N)=O
inchi: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchiKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#7])=[#8]
smarts_isomeric: [#7]-[#6](-[#7])=[#8]
smiles_kekule: NC(N)=O
inchi: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchiKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#7])=[#8]
smarts_isomeric: [#7]-[#6](-[#7])=[#8]
prop-1-ene: CC=C
smiles_non_kekule: C=CC
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
(methylsulfonyl)benzene: c1ccc(S(C)(=O)=O)cc1
smiles_non_kekule: CS(=O)(=O)c1ccccc1
smiles_kekule: CS(=O)(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: JCDWETOKTFWTHA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#16](-[#6])(=[#8])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#16](-[#6])(=[#8])=[#8]):[#6]:[#6]:1
smiles_kekule: CS(=O)(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: JCDWETOKTFWTHA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#16](-[#6])(=[#8])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#16](-[#6])(=[#8])=[#8]):[#6]:[#6]:1
difluoromethanol: OC(F)F
smiles_non_kekule: OC(F)F
smiles_kekule: OC(F)F
inchi: InChI=1S/CH2F2O/c2-1(3)4/h1,4H
inchiKey: FMLSOUMOHNIGAA-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#9])-[#9]
smarts_isomeric: [#8]-[#6](-[#9])-[#9]
smiles_kekule: OC(F)F
inchi: InChI=1S/CH2F2O/c2-1(3)4/h1,4H
inchiKey: FMLSOUMOHNIGAA-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#9])-[#9]
smarts_isomeric: [#8]-[#6](-[#9])-[#9]
2-phenylacetamide: NC(=O)Cc1ccccc1
smiles_non_kekule: NC(=O)Cc1ccccc1
smiles_kekule: NC(=O)CC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
inchiKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=O)CC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
inchiKey: LSBDFXRDZJMBSC-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
4-fluorobenzaldehyde: C(=O)c1ccc(F)cc1
smiles_non_kekule: O=Cc1ccc(F)cc1
smiles_kekule: O=CC1=CC=C(F)C=C1
inchi: InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
inchiKey: UOQXIWFBQSVDPP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: O=CC1=CC=C(F)C=C1
inchi: InChI=1S/C7H5FO/c8-7-3-1-6(5-9)2-4-7/h1-5H
inchiKey: UOQXIWFBQSVDPP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
N-propylformamide: C(=O)NCCC
smiles_non_kekule: CCCNC=O
smiles_kekule: CCCNC=O
inchi: InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
inchiKey: SUUDTPGCUKBECW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]
smiles_kekule: CCCNC=O
inchi: InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)
inchiKey: SUUDTPGCUKBECW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]
N-tert-butylformamide: C(=O)NC(C)(C)C
smiles_non_kekule: CC(C)(C)NC=O
smiles_kekule: CC(C)(C)NC=O
inchi: InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7)
inchiKey: SDLAKRCBYGZJRW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)NC=O
inchi: InChI=1S/C5H11NO/c1-5(2,3)6-4-7/h4H,1-3H3,(H,6,7)
inchiKey: SDLAKRCBYGZJRW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6](-[#6])(-[#6])-[#6]
tetrazole: c1nnn[nH]1
smiles_non_kekule: c1nnn[nH]1
smiles_kekule: C1=NN=NN1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smiles_kekule: C1=NN=NN1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7]:[#7H]:1
pyrrolidin-3-ol: N1CCC(O)C1
smiles_non_kekule: OC1CCNC1
smiles_kekule: OC1CCNC1
inchi: InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2
inchiKey: JHHZLHWJQPUNKB-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-1
smiles_kekule: OC1CCNC1
inchi: InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2
inchiKey: JHHZLHWJQPUNKB-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8])-[#6]-1
biphenyl: c1ccc(-c2ccccc2)cc1
smiles_non_kekule: c1ccc(-c2ccccc2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:1
cyclopropanamine: NC1CC1
smiles_non_kekule: NC1CC1
smiles_kekule: NC1CC1
inchi: InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2
inchiKey: HTJDQJBWANPRPF-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-1
smiles_kekule: NC1CC1
inchi: InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2
inchiKey: HTJDQJBWANPRPF-UHFFFAOYSA-N
smarts: [#7]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]1-[#6]-[#6]-1
formaldehyde oxime: C=NO
smiles_non_kekule: C=NO
smiles_kekule: C=NO
inchi: InChI=1S/CH3NO/c1-2-3/h3H,1H2
inchiKey: SQDFHQJTAWCFIB-UHFFFAOYSA-N
smarts: [#6]=[#7]-[#8]
smarts_isomeric: [#6]=[#7]-[#8]
smiles_kekule: C=NO
inchi: InChI=1S/CH3NO/c1-2-3/h3H,1H2
inchiKey: SQDFHQJTAWCFIB-UHFFFAOYSA-N
smarts: [#6]=[#7]-[#8]
smarts_isomeric: [#6]=[#7]-[#8]
furan-2-carboxamide: NC(=O)c1ccco1
smiles_non_kekule: NC(=O)c1ccco1
smiles_kekule: NC(=O)C1=CC=CO1
inchi: InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
inchiKey: TVFIYRKPCACCNL-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: NC(=O)C1=CC=CO1
inchi: InChI=1S/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
inchiKey: TVFIYRKPCACCNL-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
3-morpholinopropan-1-ol: OCCCN1CCOCC1
smiles_non_kekule: OCCCN1CCOCC1
smiles_kekule: OCCCN1CCOCC1
inchi: InChI=1S/C7H15NO2/c9-5-1-2-8-3-6-10-7-4-8/h9H,1-7H2
inchiKey: VZKSLWJLGAGPIU-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: OCCCN1CCOCC1
inchi: InChI=1S/C7H15NO2/c9-5-1-2-8-3-6-10-7-4-8/h9H,1-7H2
inchiKey: VZKSLWJLGAGPIU-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
propionamide: NC(=O)CC
smiles_non_kekule: CCC(N)=O
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]
smiles_kekule: CCC(N)=O
inchi: InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: QLNJFJADRCOGBJ-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]
2-(piperazin-1-yl)ethan-1-ol: N1CCN(CCO)CC1
smiles_non_kekule: OCCN1CCNCC1
smiles_kekule: OCCN1CCNCC1
inchi: InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
inchiKey: WFCSWCVEJLETKA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8])-[#6]-[#6]-1
smiles_kekule: OCCN1CCNCC1
inchi: InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2
inchiKey: WFCSWCVEJLETKA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#8])-[#6]-[#6]-1
pyridin-3-ylmethanamine: NCc1cccnc1
smiles_non_kekule: NCc1cccnc1
smiles_kekule: NCC1=CC=CN=C1
inchi: InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
inchiKey: HDOUGSFASVGDCS-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: NCC1=CC=CN=C1
inchi: InChI=1S/C6H8N2/c7-4-6-2-1-3-8-5-6/h1-3,5H,4,7H2
inchiKey: HDOUGSFASVGDCS-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
N-hydroxyacrylamide: C=CC(=O)NO
smiles_non_kekule: C=CC(=O)NO
smiles_kekule: C=CC(=O)NO
inchi: InChI=1S/C3H5NO2/c1-2-3(5)4-6/h2,6H,1H2,(H,4,5)
inchiKey: HQVFKSDWNYVAQD-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#7]-[#8]
smiles_kekule: C=CC(=O)NO
inchi: InChI=1S/C3H5NO2/c1-2-3(5)4-6/h2,6H,1H2,(H,4,5)
inchiKey: HQVFKSDWNYVAQD-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#7]-[#8]
N-(2-methoxyethyl)formamide: C(=O)NCCOC
smiles_non_kekule: COCCNC=O
smiles_kekule: COCCNC=O
inchi: InChI=1S/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)
inchiKey: SSQTXMAIJVOVIP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]-[#6]
smiles_kekule: COCCNC=O
inchi: InChI=1S/C4H9NO2/c1-7-3-2-5-4-6/h4H,2-3H2,1H3,(H,5,6)
inchiKey: SSQTXMAIJVOVIP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#8]-[#6]
2-methylthiophene: Cc1cccs1
smiles_non_kekule: Cc1cccs1
smiles_kekule: CC1=CC=CS1
inchi: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
inchiKey: XQQBUAPQHNYYRS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: CC1=CC=CS1
inchi: InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
inchiKey: XQQBUAPQHNYYRS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
tert-butylbenzene: c1ccc(C(C)(C)C)cc1
smiles_non_kekule: CC(C)(C)c1ccccc1
smiles_kekule: CC(C)(C)C1=CC=CC=C1
inchi: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
inchiKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])(-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])(-[#6])-[#6]):[#6]:[#6]:1
smiles_kekule: CC(C)(C)C1=CC=CC=C1
inchi: InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
inchiKey: YTZKOQUCBOVLHL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])(-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])(-[#6])-[#6]):[#6]:[#6]:1
cyclohexanecarboxamide: NC(=O)C1CCCCC1
smiles_non_kekule: NC(=O)C1CCCCC1
smiles_kekule: NC(=O)C1CCCCC1
inchi: InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
inchiKey: PNZXMIKHJXIPEK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: NC(=O)C1CCCCC1
inchi: InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
inchiKey: PNZXMIKHJXIPEK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
4-fluorophenol: Oc1ccc(F)cc1
smiles_non_kekule: Oc1ccc(F)cc1
smiles_kekule: OC1=CC=C(F)C=C1
inchi: InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchiKey: RHMPLDJJXGPMEX-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: OC1=CC=C(F)C=C1
inchi: InChI=1S/C6H5FO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchiKey: RHMPLDJJXGPMEX-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
2-ethynylpyridine: C#Cc1ccccn1
smiles_non_kekule: C#Cc1ccccn1
smiles_kekule: C#CC1=CC=CC=N1
inchi: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
inchiKey: NHUBNHMFXQNNMV-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: C#CC1=CC=CC=N1
inchi: InChI=1S/C7H5N/c1-2-7-5-3-4-6-8-7/h1,3-6H
inchiKey: NHUBNHMFXQNNMV-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
(4-methoxyphenyl)methanamine: NCc1ccc(OC)cc1
smiles_non_kekule: COc1ccc(CN)cc1
smiles_kekule: COC1=CC=C(CN)C=C1
inchi: InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
inchiKey: IDPURXSQCKYKIJ-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(CN)C=C1
inchi: InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
inchiKey: IDPURXSQCKYKIJ-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
butyric acid: CCCC(=O)O
smiles_non_kekule: CCCC(=O)O
smiles_kekule: CCCC(=O)O
inchi: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
inchiKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#8]
smiles_kekule: CCCC(=O)O
inchi: InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
inchiKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#8]
1-Acetylpiperazine: N1CCN(C(C)=O)CC1
smiles_non_kekule: CC(=O)N1CCNCC1
smiles_kekule: CC(=O)N1CCNCC1
inchi: InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
inchiKey: PKDPUENCROCRCH-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smiles_kekule: CC(=O)N1CCNCC1
inchi: InChI=1S/C6H12N2O/c1-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
inchiKey: PKDPUENCROCRCH-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
3,5-dimethylisoxazole: c1c(C)noc1C
smiles_non_kekule: Cc1cc(C)on1
smiles_kekule: CC1=NOC(C)=C1
inchi: InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
inchiKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
smarts: [#6]1:[#6](-[#6]):[#7]:[#8]:[#6]:1-[#6]
smarts_isomeric: [#6]1:[#6](-[#6]):[#7]:[#8]:[#6]:1-[#6]
smiles_kekule: CC1=NOC(C)=C1
inchi: InChI=1S/C5H7NO/c1-4-3-5(2)7-6-4/h3H,1-2H3
inchiKey: FICAQKBMCKEFDI-UHFFFAOYSA-N
smarts: [#6]1:[#6](-[#6]):[#7]:[#8]:[#6]:1-[#6]
smarts_isomeric: [#6]1:[#6](-[#6]):[#7]:[#8]:[#6]:1-[#6]
1-ethylpiperazine: N1CCN(CC)CC1
smiles_non_kekule: CCN1CCNCC1
smiles_kekule: CCN1CCNCC1
inchi: InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3
inchiKey: WGCYRFWNGRMRJA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-1
smiles_kekule: CCN1CCNCC1
inchi: InChI=1S/C6H14N2/c1-2-8-5-3-7-4-6-8/h7H,2-6H2,1H3
inchiKey: WGCYRFWNGRMRJA-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-1
adamantane: C12CC3CC(CC(C3)C1)C2
smiles_non_kekule: C1C2CC3CC1CC(C2)C3
smiles_kekule: C1C2CC3CC1CC(C2)C3
inchi: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
inchiKey: ORILYTVJVMAKLC-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]-1)-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]-1)-[#6]-2
smiles_kekule: C1C2CC3CC1CC(C2)C3
inchi: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
inchiKey: ORILYTVJVMAKLC-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]-1)-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-[#6](-[#6]-3)-[#6]-1)-[#6]-2
1-chloro-3-methylbenzene: Cc1cccc(Cl)c1
smiles_non_kekule: Cc1cccc(Cl)c1
smiles_kekule: CC1=CC=CC(Cl)=C1
inchi: InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
inchiKey: OSOUNOBYRMOXQQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smiles_kekule: CC1=CC=CC(Cl)=C1
inchi: InChI=1S/C7H7Cl/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
inchiKey: OSOUNOBYRMOXQQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
1,2-difluorobenzene: c1ccc(F)c(F)c1
smiles_non_kekule: Fc1ccccc1F
smiles_kekule: FC1=CC=CC=C1F
inchi: InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
inchiKey: GOYDNIKZWGIXJT-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6](-[#9]):[#6]:1
smiles_kekule: FC1=CC=CC=C1F
inchi: InChI=1S/C6H4F2/c7-5-3-1-2-4-6(5)8/h1-4H
inchiKey: GOYDNIKZWGIXJT-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6](-[#9]):[#6]:1
1-phenylurea: NC(=O)Nc1ccccc1
smiles_non_kekule: NC(=O)Nc1ccccc1
smiles_kekule: NC(=O)NC1=CC=CC=C1
inchi: InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
inchiKey: LUBJCRLGQSPQNN-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=O)NC1=CC=CC=C1
inchi: InChI=1S/C7H8N2O/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
inchiKey: LUBJCRLGQSPQNN-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
2-methylpropan-2-ol: OC(C)(C)C
smiles_non_kekule: CC(C)(C)O
smiles_kekule: CC(C)(C)O
inchi: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
inchiKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)O
inchi: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
inchiKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])(-[#6])-[#6]
1-chloro-2-methylbenzene: Cc1ccccc1Cl
smiles_non_kekule: Cc1ccccc1Cl
smiles_kekule: CC1=CC=CC=C1Cl
inchi: InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
inchiKey: IBSQPLPBRSHTTG-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CC1=CC=CC=C1Cl
inchi: InChI=1S/C7H7Cl/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
inchiKey: IBSQPLPBRSHTTG-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
N-phenethylformamide: C(=O)NCCc1ccccc1
smiles_non_kekule: O=CNCCc1ccccc1
smiles_kekule: O=CNCCC1=CC=CC=C1
inchi: InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
inchiKey: NOOOMJZHMKSKBF-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=CNCCC1=CC=CC=C1
inchi: InChI=1S/C9H11NO/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,11)
inchiKey: NOOOMJZHMKSKBF-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
isonicotinamide: NC(=O)c1ccncc1
smiles_non_kekule: NC(=O)c1ccncc1
smiles_kekule: NC(=O)C1=CC=NC=C1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
inchiKey: VFQXVTODMYMSMJ-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: NC(=O)C1=CC=NC=C1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
inchiKey: VFQXVTODMYMSMJ-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
N-methylcyclopentanamine: CNC1CCCC1
smiles_non_kekule: CNC1CCCC1
smiles_kekule: CNC1CCCC1
inchi: InChI=1S/C6H13N/c1-7-6-4-2-3-5-6/h6-7H,2-5H2,1H3
inchiKey: KKTBUCVHSCATGB-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CNC1CCCC1
inchi: InChI=1S/C6H13N/c1-7-6-4-2-3-5-6/h6-7H,2-5H2,1H3
inchiKey: KKTBUCVHSCATGB-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
2-methoxyethan-1-amine: NCCOC
smiles_non_kekule: COCCN
smiles_kekule: COCCN
inchi: InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3
inchiKey: ASUDFOJKTJLAIK-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#8]-[#6]
smiles_kekule: COCCN
inchi: InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3
inchiKey: ASUDFOJKTJLAIK-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#8]-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#8]-[#6]
propionaldehyde: C(=O)CC
smiles_non_kekule: CCC=O
smiles_kekule: CCC=O
inchi: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
inchiKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#6]-[#6]
smiles_kekule: CCC=O
inchi: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
inchiKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#6]-[#6]
N-(4-chlorophenyl)formamide: C(=O)Nc1ccc(Cl)cc1
smiles_non_kekule: O=CNc1ccc(Cl)cc1
smiles_kekule: O=CNC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H6ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
inchiKey: LMLFHXMNNHGRRO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: O=CNC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H6ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
inchiKey: LMLFHXMNNHGRRO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
2-chloropyridine: c1ccc(Cl)nc1
smiles_non_kekule: Clc1ccccn1
smiles_kekule: ClC1=CC=CC=N1
inchi: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
inchiKey: OKDGRDCXVWSXDC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#7]:[#6]:1
smiles_kekule: ClC1=CC=CC=N1
inchi: InChI=1S/C5H4ClN/c6-5-3-1-2-4-7-5/h1-4H
inchiKey: OKDGRDCXVWSXDC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#7]:[#6]:1
N,N-dimethylpropan-1-amine: CCCN(C)C
smiles_non_kekule: CCCN(C)C
smiles_kekule: CCCN(C)C
inchi: InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3
inchiKey: ZUHZZVMEUAUWHY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCCN(C)C
inchi: InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3
inchiKey: ZUHZZVMEUAUWHY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#7](-[#6])-[#6]
5-methylenethiazolidine-2,4-dione: C=C1SC(=O)NC1=O
smiles_non_kekule: C=C1SC(=O)NC1=O
smiles_kekule: C=C1SC(=O)NC1=O
inchi: InChI=1S/C4H3NO2S/c1-2-3(6)5-4(7)8-2/h1H2,(H,5,6,7)
inchiKey: GXITUSCERRRNDI-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#16]-[#6](=[#8])-[#7]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#16]-[#6](=[#8])-[#7]-[#6]-1=[#8]
smiles_kekule: C=C1SC(=O)NC1=O
inchi: InChI=1S/C4H3NO2S/c1-2-3(6)5-4(7)8-2/h1H2,(H,5,6,7)
inchiKey: GXITUSCERRRNDI-UHFFFAOYSA-N
smarts: [#6]=[#6]1-[#16]-[#6](=[#8])-[#7]-[#6]-1=[#8]
smarts_isomeric: [#6]=[#6]1-[#16]-[#6](=[#8])-[#7]-[#6]-1=[#8]
3-methoxypyridine: c1cncc(OC)c1
smiles_non_kekule: COc1cccnc1
smiles_kekule: COC1=CC=CN=C1
inchi: InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
inchiKey: UMJSCPRVCHMLSP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smiles_kekule: COC1=CC=CN=C1
inchi: InChI=1S/C6H7NO/c1-8-6-3-2-4-7-5-6/h2-5H,1H3
inchiKey: UMJSCPRVCHMLSP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6](-[#8]-[#6]):[#6]:1
3-(trifluoromethyl)pyridine: c1ncccc1C(F)(F)F
smiles_non_kekule: FC(F)(F)c1cccnc1
smiles_kekule: FC(F)(F)C1=CC=CN=C1
inchi: InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
inchiKey: JTZSFNHHVULOGJ-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: FC(F)(F)C1=CC=CN=C1
inchi: InChI=1S/C6H4F3N/c7-6(8,9)5-2-1-3-10-4-5/h1-4H
inchiKey: JTZSFNHHVULOGJ-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#9])(-[#9])-[#9]
4-methylbenzenesulfonamide: NS(=O)(=O)c1ccc(C)cc1
smiles_non_kekule: Cc1ccc(S(N)(=O)=O)cc1
smiles_kekule: CC1=CC=C(S(N)(=O)=O)C=C1
inchi: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
inchiKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
smarts: [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(S(N)(=O)=O)C=C1
inchi: InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
inchiKey: LMYRWZFENFIFIT-UHFFFAOYSA-N
smarts: [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
2-phenylethan-1-ol: OCCc1ccccc1
smiles_non_kekule: OCCc1ccccc1
smiles_kekule: OCCC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
inchiKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: OCCC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
inchiKey: WRMNZCZEMHIOCP-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N-cyclopentylformamide: C(=O)NC1CCCC1
smiles_non_kekule: O=CNC1CCCC1
smiles_kekule: O=CNC1CCCC1
inchi: InChI=1S/C6H11NO/c8-5-7-6-3-1-2-4-6/h5-6H,1-4H2,(H,7,8)
inchiKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: O=CNC1CCCC1
inchi: InChI=1S/C6H11NO/c8-5-7-6-3-1-2-4-6/h5-6H,1-4H2,(H,7,8)
inchiKey: WYLHQTSQMKMTGM-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
indazole: c1ccc2[nH]ncc2c1
smiles_non_kekule: c1ccc2[nH]ncc2c1
smiles_kekule: C1=CC=C2NN=CC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
inchiKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#7H]:[#7]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#7H]:[#7]:[#6]:[#6]:2:[#6]:1
smiles_kekule: C1=CC=C2NN=CC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
inchiKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#7H]:[#7]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#7H]:[#7]:[#6]:[#6]:2:[#6]:1
cyclopentanol: OC1CCCC1
smiles_non_kekule: OC1CCCC1
smiles_kekule: OC1CCCC1
inchi: InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
inchiKey: XCIXKGXIYUWCLL-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OC1CCCC1
inchi: InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2
inchiKey: XCIXKGXIYUWCLL-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-1
nicotinamide: NC(=O)c1cccnc1
smiles_non_kekule: NC(=O)c1cccnc1
smiles_kekule: NC(=O)C1=CC=CN=C1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
inchiKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: NC(=O)C1=CC=CN=C1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
inchiKey: DFPAKSUCGFBDDF-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
isopentane: CCC(C)C
smiles_non_kekule: CCC(C)C
smiles_kekule: CCC(C)C
inchi: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
inchiKey: QWTDNUCVQCZILF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CCC(C)C
inchi: InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
inchiKey: QWTDNUCVQCZILF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6]
hydrosulfonylethane: S(=O)(=O)CC
smiles_non_kekule: CC[SH](=O)=O
smiles_kekule: CC[SH](=O)=O
inchi: InChI=1S/C2H6O2S/c1-2-5(3)4/h5H,2H2,1H3
inchiKey: VCRTUEWZYXRBFN-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]-[#6]
smiles_kekule: CC[SH](=O)=O
inchi: InChI=1S/C2H6O2S/c1-2-5(3)4/h5H,2H2,1H3
inchiKey: VCRTUEWZYXRBFN-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]-[#6]
tert-butyl carbamate: NC(=O)OC(C)(C)C
smiles_non_kekule: CC(C)(C)OC(N)=O
smiles_kekule: CC(C)(C)OC(N)=O
inchi: InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
inchiKey: LFKDJXLFVYVEFG-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)OC(N)=O
inchi: InChI=1S/C5H11NO2/c1-5(2,3)8-4(6)7/h1-3H3,(H2,6,7)
inchiKey: LFKDJXLFVYVEFG-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
(tetrahydrofuran-2-yl)methanol: OCC1CCCO1
smiles_non_kekule: OCC1CCCO1
smiles_kekule: OCC1CCCO1
inchi: InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
inchiKey: BSYVTEYKTMYBMK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smiles_kekule: OCC1CCCO1
inchi: InChI=1S/C5H10O2/c6-4-5-2-1-3-7-5/h5-6H,1-4H2
inchiKey: BSYVTEYKTMYBMK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
N,N-dimethylacetamide: CC(=O)N(C)C
smiles_non_kekule: CC(=O)N(C)C
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6])-[#6]
1-phenylpiperazine: N1CCN(c2ccccc2)CC1
smiles_non_kekule: c1ccc(N2CCNCC2)cc1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1
2-methylpropan-1-ol: C(C)(C)CO
smiles_non_kekule: CC(C)CO
smiles_kekule: CC(C)CO
inchi: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
inchiKey: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
smarts: [#6](-[#6])(-[#6])-[#6]-[#8]
smarts_isomeric: [#6](-[#6])(-[#6])-[#6]-[#8]
smiles_kekule: CC(C)CO
inchi: InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
inchiKey: ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
smarts: [#6](-[#6])(-[#6])-[#6]-[#8]
smarts_isomeric: [#6](-[#6])(-[#6])-[#6]-[#8]
N-methylethanamine: CCNC
smiles_non_kekule: CCNC
smiles_kekule: CCNC
inchi: InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
inchiKey: LIWAQLJGPBVORC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#7]-[#6]
smiles_kekule: CCNC
inchi: InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
inchiKey: LIWAQLJGPBVORC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#7]-[#6]
1,3-dichlorobenzene: c1ccc(Cl)cc1Cl
smiles_non_kekule: Clc1cccc(Cl)c1
smiles_kekule: ClC1=CC=CC(Cl)=C1
inchi: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
inchiKey: ZPQOPVIELGIULI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#17]
smiles_kekule: ClC1=CC=CC(Cl)=C1
inchi: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
inchiKey: ZPQOPVIELGIULI-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#17]
tert-butyl formate: C(=O)OC(C)(C)C
smiles_non_kekule: CC(C)(C)OC=O
smiles_kekule: CC(C)(C)OC=O
inchi: InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
inchiKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)OC=O
inchi: InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
inchiKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6](-[#6])(-[#6])-[#6]
thiophene-2-carbaldehyde: C(=O)c1cccs1
smiles_non_kekule: O=Cc1cccs1
smiles_kekule: O=CC1=CC=CS1
inchi: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
inchiKey: CNUDBTRUORMMPA-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: O=CC1=CC=CS1
inchi: InChI=1S/C5H4OS/c6-4-5-2-1-3-7-5/h1-4H
inchiKey: CNUDBTRUORMMPA-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
1-methyl-1,4-diazepane: N1CCCN(C)CC1
smiles_non_kekule: CN1CCCNCC1
smiles_kekule: CN1CCCNCC1
inchi: InChI=1S/C6H14N2/c1-8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
inchiKey: FXHRAKUEZPSMLJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smiles_kekule: CN1CCCNCC1
inchi: InChI=1S/C6H14N2/c1-8-5-2-3-7-4-6-8/h7H,2-6H2,1H3
inchiKey: FXHRAKUEZPSMLJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
N-phenylacetamide: c1ccc(NC(C)=O)cc1
smiles_non_kekule: CC(=O)Nc1ccccc1
smiles_kekule: CC(=O)NC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
inchiKey: FZERHIULMFGESH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#6]:1
smiles_kekule: CC(=O)NC1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
inchiKey: FZERHIULMFGESH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]-[#6](-[#6])=[#8]):[#6]:[#6]:1
octane: CCCCCCCC
smiles_non_kekule: CCCCCCCC
smiles_kekule: CCCCCCCC
inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
inchiKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCCCC
inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
inchiKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
1-methoxy-2-methylbenzene: Cc1ccccc1OC
smiles_non_kekule: COc1ccccc1C
smiles_kekule: COC1=CC=CC=C1C
inchi: InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
inchiKey: DTFKRVXLBCAIOZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]
smiles_kekule: COC1=CC=CC=C1C
inchi: InChI=1S/C8H10O/c1-7-5-3-4-6-8(7)9-2/h3-6H,1-2H3
inchiKey: DTFKRVXLBCAIOZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#8]-[#6]
1H-pyrrole-2,5-dione: N1C(=O)C=CC1=O
smiles_non_kekule: O=C1C=CC(=O)N1
smiles_kekule: O=C1C=CC(=O)N1
inchi: InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)
inchiKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
smarts: [#7]1-[#6](=[#8])-[#6]=[#6]-[#6]-1=[#8]
smarts_isomeric: [#7]1-[#6](=[#8])-[#6]=[#6]-[#6]-1=[#8]
smiles_kekule: O=C1C=CC(=O)N1
inchi: InChI=1S/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7)
inchiKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
smarts: [#7]1-[#6](=[#8])-[#6]=[#6]-[#6]-1=[#8]
smarts_isomeric: [#7]1-[#6](=[#8])-[#6]=[#6]-[#6]-1=[#8]
sulfamic acid: OS(N)(=O)=O
smiles_non_kekule: NS(=O)(=O)O
smiles_kekule: NS(=O)(=O)O
inchi: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
inchiKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
smarts: [#8]-[#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#8]-[#16](-[#7])(=[#8])=[#8]
smiles_kekule: NS(=O)(=O)O
inchi: InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)
inchiKey: IIACRCGMVDHOTQ-UHFFFAOYSA-N
smarts: [#8]-[#16](-[#7])(=[#8])=[#8]
smarts_isomeric: [#8]-[#16](-[#7])(=[#8])=[#8]
2-methylisoindoline-1,3-dione: CN1C(=O)c2ccccc2C1=O
smiles_non_kekule: CN1C(=O)c2ccccc2C1=O
smiles_kekule: CN1C(=O)C2=CC=CC=C2C1=O
inchi: InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3
inchiKey: ZXLYYQUMYFHCLQ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8]
smiles_kekule: CN1C(=O)C2=CC=CC=C2C1=O
inchi: InChI=1S/C9H7NO2/c1-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H3
inchiKey: ZXLYYQUMYFHCLQ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8]
(difluoromethyl)phosphonic acid: C(F)(F)P(=O)(O)O
smiles_non_kekule: O=P(O)(O)C(F)F
smiles_kekule: O=P(O)(O)C(F)F
inchi: InChI=1S/CH3F2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)
inchiKey: NCEMUOYFYLEORV-UHFFFAOYSA-N
smarts: [#6](-[#9])(-[#9])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#9])(-[#9])-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: O=P(O)(O)C(F)F
inchi: InChI=1S/CH3F2O3P/c2-1(3)7(4,5)6/h1H,(H2,4,5,6)
inchiKey: NCEMUOYFYLEORV-UHFFFAOYSA-N
smarts: [#6](-[#9])(-[#9])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6](-[#9])(-[#9])-[#15](=[#8])(-[#8])-[#8]
pyrimidin-2-amine: c1ccnc(N)n1
smiles_non_kekule: Nc1ncccn1
smiles_kekule: NC1=NC=CC=N1
inchi: InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
inchiKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6](-[#7]):[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6](-[#7]):[#7]:1
smiles_kekule: NC1=NC=CC=N1
inchi: InChI=1S/C4H5N3/c5-4-6-2-1-3-7-4/h1-3H,(H2,5,6,7)
inchiKey: LJXQPZWIHJMPQQ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#6](-[#7]):[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#6](-[#7]):[#7]:1
1H-benzo[d]imidazole-5-carboxamide: c1nc2cc(C(N)=O)ccc2[nH]1
smiles_non_kekule: NC(=O)c1ccc2[nH]cnc2c1
smiles_kekule: NC(=O)C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C8H7N3O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
inchiKey: FNLQDVXHDNFXIY-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6](-[#6](-[#7])=[#8]):[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6](-[#6](-[#7])=[#8]):[#6]:[#6]:[#6]:2:[#7H]:1
smiles_kekule: NC(=O)C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C8H7N3O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
inchiKey: FNLQDVXHDNFXIY-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]2:[#6]:[#6](-[#6](-[#7])=[#8]):[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]2:[#6]:[#6](-[#6](-[#7])=[#8]):[#6]:[#6]:[#6]:2:[#7H]:1
2-methylpropan-2-amine: NC(C)(C)C
smiles_non_kekule: CC(C)(C)N
smiles_kekule: CC(C)(C)N
inchi: InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
inchiKey: YBRBMKDOPFTVDT-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#7]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)N
inchi: InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
inchiKey: YBRBMKDOPFTVDT-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#7]-[#6](-[#6])(-[#6])-[#6]
N-(4-fluorophenyl)formamide: C(=O)Nc1ccc(F)cc1
smiles_non_kekule: O=CNc1ccc(F)cc1
smiles_kekule: O=CNC1=CC=C(F)C=C1
inchi: InChI=1S/C7H6FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
inchiKey: BUPDLPLGFRDHSJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: O=CNC1=CC=C(F)C=C1
inchi: InChI=1S/C7H6FNO/c8-6-1-3-7(4-2-6)9-5-10/h1-5H,(H,9,10)
inchiKey: BUPDLPLGFRDHSJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
oxazole: c1cnco1
smiles_non_kekule: c1cocn1
smiles_kekule: C1=COC=N1
inchi: InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
inchiKey: ZCQWOFVYLHDMMC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#8]:1
smiles_kekule: C1=COC=N1
inchi: InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H
inchiKey: ZCQWOFVYLHDMMC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#8]:1
pyridin-3-ylmethanol: OCc1cccnc1
smiles_non_kekule: OCc1cccnc1
smiles_kekule: OCC1=CC=CN=C1
inchi: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
inchiKey: MVQVNTPHUGQQHK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: OCC1=CC=CN=C1
inchi: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
inchiKey: MVQVNTPHUGQQHK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
pyridin-3-ol: Oc1cccnc1
smiles_non_kekule: Oc1cccnc1
smiles_kekule: OC1=CC=CN=C1
inchi: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
inchiKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: OC1=CC=CN=C1
inchi: InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
inchiKey: GRFNBEZIAWKNCO-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
picolinamide: NC(=O)c1ccccn1
smiles_non_kekule: NC(=O)c1ccccn1
smiles_kekule: NC(=O)C1=CC=CC=N1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
inchiKey: IBBMAWULFFBRKK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: NC(=O)C1=CC=CC=N1
inchi: InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
inchiKey: IBBMAWULFFBRKK-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
cyclopropylmethanol: OCC1CC1
smiles_non_kekule: OCC1CC1
smiles_kekule: OCC1CC1
inchi: InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
inchiKey: GUDMZGLFZNLYEY-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]1-[#6]-[#6]-1
smiles_kekule: OCC1CC1
inchi: InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
inchiKey: GUDMZGLFZNLYEY-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]1-[#6]-[#6]-1
ethyl carbamate: NC(=O)OCC
smiles_non_kekule: CCOC(N)=O
smiles_kekule: CCOC(N)=O
inchi: InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: JOYRKODLDBILNP-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#8]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#8]-[#6]-[#6]
smiles_kekule: CCOC(N)=O
inchi: InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
inchiKey: JOYRKODLDBILNP-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#8]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#8]-[#6]-[#6]
2-(diethylamino)ethan-1-ol: OCCN(CC)CC
smiles_non_kekule: CCN(CC)CCO
smiles_kekule: CCN(CC)CCO
inchi: InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
inchiKey: BFSVOASYOCHEOV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCN(CC)CCO
inchi: InChI=1S/C6H15NO/c1-3-7(4-2)5-6-8/h8H,3-6H2,1-2H3
inchiKey: BFSVOASYOCHEOV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
pyrocatechol: c1ccc(O)c(O)c1
smiles_non_kekule: Oc1ccccc1O
smiles_kekule: OC1=CC=CC=C1O
inchi: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
inchiKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]):[#6](-[#8]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]):[#6](-[#8]):[#6]:1
smiles_kekule: OC1=CC=CC=C1O
inchi: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
inchiKey: YCIMNLLNPGFGHC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]):[#6](-[#8]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]):[#6](-[#8]):[#6]:1
acrylamide: NC(=O)C=C
smiles_non_kekule: C=CC(N)=O
smiles_kekule: C=CC(N)=O
inchi: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
inchiKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]=[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]=[#6]
smiles_kekule: C=CC(N)=O
inchi: InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
inchiKey: HRPVXLWXLXDGHG-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]=[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]=[#6]
azetidine: N1CCC1
smiles_non_kekule: C1CNC1
smiles_kekule: C1CNC1
inchi: InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
inchiKey: HONIICLYMWZJFZ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-1
smiles_kekule: C1CNC1
inchi: InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2
inchiKey: HONIICLYMWZJFZ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-1
p-xylene: Cc1ccc(C)cc1
smiles_non_kekule: Cc1ccc(C)cc1
smiles_kekule: CC1=CC=C(C)C=C1
inchi: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
inchiKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(C)C=C1
inchi: InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
inchiKey: URLKBWYHVLBVBO-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
1-methylpiperidin-4-ol: OC1CCN(C)CC1
smiles_non_kekule: CN1CCC(O)CC1
smiles_kekule: CN1CCC(O)CC1
inchi: InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
inchiKey: BAUWRHPMUVYFOD-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smiles_kekule: CN1CCC(O)CC1
inchi: InChI=1S/C6H13NO/c1-7-4-2-6(8)3-5-7/h6,8H,2-5H2,1H3
inchiKey: BAUWRHPMUVYFOD-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#7](-[#6])-[#6]-[#6]-1
4-hydrosulfonylmorpholine: S(=O)(=O)N1CCOCC1
smiles_non_kekule: O=[SH](=O)N1CCOCC1
smiles_kekule: O=[SH](=O)N1CCOCC1
inchi: InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2
inchiKey: UJGSPQGOMONRFJ-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: O=[SH](=O)N1CCOCC1
inchi: InChI=1S/C4H9NO3S/c6-9(7)5-1-3-8-4-2-5/h9H,1-4H2
inchiKey: UJGSPQGOMONRFJ-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#16](=[#8])(=[#8])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
4-methyl-1H-imidazole: Cc1c[nH]cn1
smiles_non_kekule: Cc1c[nH]cn1
smiles_kekule: CC1=CNC=N1
inchi: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smiles_kekule: CC1=CNC=N1
inchi: InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)
inchiKey: XLSZMDLNRCVEIJ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7H]:[#6]:[#7]:1
N-(pyridin-4-yl)formamide: C(=O)Nc1ccncc1
smiles_non_kekule: O=CNc1ccncc1
smiles_kekule: O=CNC1=CC=NC=C1
inchi: InChI=1S/C6H6N2O/c9-5-8-6-1-3-7-4-2-6/h1-5H,(H,7,8,9)
inchiKey: GSBXXONXMOZQSW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: O=CNC1=CC=NC=C1
inchi: InChI=1S/C6H6N2O/c9-5-8-6-1-3-7-4-2-6/h1-5H,(H,7,8,9)
inchiKey: GSBXXONXMOZQSW-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
4-methoxyphenol: Oc1ccc(OC)cc1
smiles_non_kekule: COc1ccc(O)cc1
smiles_kekule: COC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
inchiKey: NWVVVBRKAWDGAB-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
inchiKey: NWVVVBRKAWDGAB-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
fluoromethane: CF
smiles_non_kekule: CF
smiles_kekule: CF
inchi: InChI=1S/CH3F/c1-2/h1H3
inchiKey: NBVXSUQYWXRMNV-UHFFFAOYSA-N
smarts: [#6]-[#9]
smarts_isomeric: [#6]-[#9]
smiles_kekule: CF
inchi: InChI=1S/CH3F/c1-2/h1H3
inchiKey: NBVXSUQYWXRMNV-UHFFFAOYSA-N
smarts: [#6]-[#9]
smarts_isomeric: [#6]-[#9]
N-methylbenzamide: CNC(=O)c1ccccc1
smiles_non_kekule: CNC(=O)c1ccccc1
smiles_kekule: CNC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
inchiKey: NCCHARWOCKOHIH-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CNC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
inchiKey: NCCHARWOCKOHIH-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyridin-3-amine: Nc1cccnc1
smiles_non_kekule: Nc1cccnc1
smiles_kekule: NC1=CC=CN=C1
inchi: InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
inchiKey: CUYKNJBYIJFRCU-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: NC1=CC=CN=C1
inchi: InChI=1S/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H2
inchiKey: CUYKNJBYIJFRCU-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
pyridin-4-ylmethanamine: NCc1ccncc1
smiles_non_kekule: NCc1ccncc1
smiles_kekule: NCC1=CC=NC=C1
inchi: InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
inchiKey: TXQWFIVRZNOPCK-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: NCC1=CC=NC=C1
inchi: InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2
inchiKey: TXQWFIVRZNOPCK-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
imidazole: c1ncc[nH]1
smiles_non_kekule: c1c[nH]cn1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
3-chlorophenol: Oc1cccc(Cl)c1
smiles_non_kekule: Oc1cccc(Cl)c1
smiles_kekule: OC1=CC=CC(Cl)=C1
inchi: InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
inchiKey: HORNXRXVQWOLPJ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smiles_kekule: OC1=CC=CC(Cl)=C1
inchi: InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
inchiKey: HORNXRXVQWOLPJ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#17]):[#6]:1
1-ethylurea: NC(=O)NCC
smiles_non_kekule: CCNC(N)=O
smiles_kekule: CCNC(N)=O
inchi: InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
inchiKey: RYECOJGRJDOGPP-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]-[#6]
smiles_kekule: CCNC(N)=O
inchi: InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
inchiKey: RYECOJGRJDOGPP-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]-[#6]
methyl benzoate: c1ccc(C(=O)OC)cc1
smiles_non_kekule: COC(=O)c1ccccc1
smiles_kekule: COC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
inchiKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](=[#8])-[#8]-[#6]):[#6]:[#6]:1
(aminomethylene)bis(phosphonic acid): NC(P(=O)(O)O)P(=O)(O)O
smiles_non_kekule: NC(P(=O)(O)O)P(=O)(O)O
smiles_kekule: NC(P(=O)(O)O)P(=O)(O)O
inchi: InChI=1S/CH7NO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,2H2,(H2,3,4,5)(H2,6,7,8)
inchiKey: FRCICXIVPRNPLM-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#15](=[#8])(-[#8])-[#8])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#7]-[#6](-[#15](=[#8])(-[#8])-[#8])-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: NC(P(=O)(O)O)P(=O)(O)O
inchi: InChI=1S/CH7NO6P2/c2-1(9(3,4)5)10(6,7)8/h1H,2H2,(H2,3,4,5)(H2,6,7,8)
inchiKey: FRCICXIVPRNPLM-UHFFFAOYSA-N
smarts: [#7]-[#6](-[#15](=[#8])(-[#8])-[#8])-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#7]-[#6](-[#15](=[#8])(-[#8])-[#8])-[#15](=[#8])(-[#8])-[#8]
pyridin-4-amine: Nc1ccncc1
smiles_non_kekule: Nc1ccncc1
smiles_kekule: NC1=CC=NC=C1
inchi: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
inchiKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: NC1=CC=NC=C1
inchi: InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)
inchiKey: NUKYPUAOHBNCPY-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
N-methyl-2-phenylcyclopropan-1-amine: CNC1CC1c1ccccc1
smiles_non_kekule: CNC1CC1c1ccccc1
smiles_kekule: CNC1CC1C1=CC=CC=C1
inchi: InChI=1S/C10H13N/c1-11-10-7-9(10)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
inchiKey: QJNGEXCJXPQCPA-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CNC1CC1C1=CC=CC=C1
inchi: InChI=1S/C10H13N/c1-11-10-7-9(10)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3
inchiKey: QJNGEXCJXPQCPA-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]-[#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
5-methoxy-3-methyl-1,3,4-oxadiazol-2(3H)-one: Cn1nc(OC)oc1=O
smiles_non_kekule: COc1nn(C)c(=O)o1
smiles_kekule: COC1=NN(C)C(=O)O1
inchi: InChI=1S/C4H6N2O3/c1-6-4(7)9-3(5-6)8-2/h1-2H3
inchiKey: VKPBSYCXLIMEIM-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#7]:[#6](-[#8]-[#6]):[#8]:[#6]:1=[#8]
smarts_isomeric: [#6]-[#7]1:[#7]:[#6](-[#8]-[#6]):[#8]:[#6]:1=[#8]
smiles_kekule: COC1=NN(C)C(=O)O1
inchi: InChI=1S/C4H6N2O3/c1-6-4(7)9-3(5-6)8-2/h1-2H3
inchiKey: VKPBSYCXLIMEIM-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#7]:[#6](-[#8]-[#6]):[#8]:[#6]:1=[#8]
smarts_isomeric: [#6]-[#7]1:[#7]:[#6](-[#8]-[#6]):[#8]:[#6]:1=[#8]
(methylsulfonyl)methane: CS(C)(=O)=O
smiles_non_kekule: CS(C)(=O)=O
smiles_kekule: CS(C)(=O)=O
inchi: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
inchiKey: HHVIBTZHLRERCL-UHFFFAOYSA-N
smarts: [#6]-[#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#6]-[#16](-[#6])(=[#8])=[#8]
smiles_kekule: CS(C)(=O)=O
inchi: InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
inchiKey: HHVIBTZHLRERCL-UHFFFAOYSA-N
smarts: [#6]-[#16](-[#6])(=[#8])=[#8]
smarts_isomeric: [#6]-[#16](-[#6])(=[#8])=[#8]
1-(piperidin-1-yl)ethan-1-one: C1CCN(C(C)=O)CC1
smiles_non_kekule: CC(=O)N1CCCCC1
smiles_kekule: CC(=O)N1CCCCC1
inchi: InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3
inchiKey: KDISMIMTGUMORD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smiles_kekule: CC(=O)N1CCCCC1
inchi: InChI=1S/C7H13NO/c1-7(9)8-5-3-2-4-6-8/h2-6H2,1H3
inchiKey: KDISMIMTGUMORD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7](-[#6](-[#6])=[#8])-[#6]-[#6]-1
methyl acetate: CC(=O)OC
smiles_non_kekule: COC(C)=O
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]
4-chlorophenol: Oc1ccc(Cl)cc1
smiles_non_kekule: Oc1ccc(Cl)cc1
smiles_kekule: OC1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchiKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: OC1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
inchiKey: WXNZTHHGJRFXKQ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
ethane-1,2-diamine: NCCN
smiles_non_kekule: NCCN
smiles_kekule: NCCN
inchi: InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
inchiKey: PIICEJLVQHRZGT-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7]
smarts_isomeric: [#7]-[#6]-[#6]-[#7]
smiles_kekule: NCCN
inchi: InChI=1S/C2H8N2/c3-1-2-4/h1-4H2
inchiKey: PIICEJLVQHRZGT-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7]
smarts_isomeric: [#7]-[#6]-[#6]-[#7]
4-methylpiperidine: N1CCC(C)CC1
smiles_non_kekule: CC1CCNCC1
smiles_kekule: CC1CCNCC1
inchi: InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
inchiKey: UZOFELREXGAFOI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-1
smiles_kekule: CC1CCNCC1
inchi: InChI=1S/C6H13N/c1-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
inchiKey: UZOFELREXGAFOI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-1
benzyl formate: C(=O)OCc1ccccc1
smiles_non_kekule: O=COCc1ccccc1
smiles_kekule: O=COCC1=CC=CC=C1
inchi: InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
inchiKey: UYWQUFXKFGHYNT-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=COCC1=CC=CC=C1
inchi: InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2
inchiKey: UYWQUFXKFGHYNT-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
N,N-dimethylsulfonic amide: S(=O)(=O)N(C)C
smiles_non_kekule: CN(C)[SH](=O)=O
smiles_kekule: CN(C)[SH](=O)=O
inchi: InChI=1S/C2H7NO2S/c1-3(2)6(4)5/h6H,1-2H3
inchiKey: LVRCEUVOXCJYSV-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#16](=[#8])(=[#8])-[#7](-[#6])-[#6]
smiles_kekule: CN(C)[SH](=O)=O
inchi: InChI=1S/C2H7NO2S/c1-3(2)6(4)5/h6H,1-2H3
inchiKey: LVRCEUVOXCJYSV-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#16](=[#8])(=[#8])-[#7](-[#6])-[#6]
4-methoxybenzaldehyde: C(=O)c1ccc(OC)cc1
smiles_non_kekule: COc1ccc(C=O)cc1
smiles_kekule: COC1=CC=C(C=O)C=C1
inchi: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
inchiKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(C=O)C=C1
inchi: InChI=1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
inchiKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
N-hydroxyacetamide: CC(=O)NO
smiles_non_kekule: CC(=O)NO
smiles_kekule: CC(=O)NO
inchi: InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
inchiKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#7]-[#8]
smiles_kekule: CC(=O)NO
inchi: InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)
inchiKey: RRUDCFGSUDOHDG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6](=[#8])-[#7]-[#8]
2-fluoroethan-1-ol: OCCF
smiles_non_kekule: OCCF
smiles_kekule: OCCF
inchi: InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2
inchiKey: GGDYAKVUZMZKRV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#9]
smarts_isomeric: [#8]-[#6]-[#6]-[#9]
smiles_kekule: OCCF
inchi: InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2
inchiKey: GGDYAKVUZMZKRV-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#9]
smarts_isomeric: [#8]-[#6]-[#6]-[#9]
2-aminobenzamide: Nc1ccccc1C(N)=O
smiles_non_kekule: NC(=O)c1ccccc1N
smiles_kekule: NC(=O)C1=CC=CC=C1N
inchi: InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
inchiKey: PXBFMLJZNCDSMP-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7])=[#8]
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7])=[#8]
smiles_kekule: NC(=O)C1=CC=CC=C1N
inchi: InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
inchiKey: PXBFMLJZNCDSMP-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7])=[#8]
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#7])=[#8]
N-hydroxypropionamide: CCC(=O)NO
smiles_non_kekule: CCC(=O)NO
smiles_kekule: CCC(=O)NO
inchi: InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)
inchiKey: RSIPQHOWTCNEBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smiles_kekule: CCC(=O)NO
inchi: InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)
inchiKey: RSIPQHOWTCNEBI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7]-[#8]
2H-tetrazole: c1nn[nH]n1
smiles_non_kekule: c1nn[nH]n1
smiles_kekule: C1=NNN=N1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7H]:[#7]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7H]:[#7]:1
smiles_kekule: C1=NNN=N1
inchi: InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
inchiKey: KJUGUADJHNHALS-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#7H]:[#7]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#7H]:[#7]:1
prop-2-yn-1-ol: OCC#C
smiles_non_kekule: C#CCO
smiles_kekule: C#CCO
inchi: InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
inchiKey: TVDSBUOJIPERQY-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]#[#6]
smarts_isomeric: [#8]-[#6]-[#6]#[#6]
smiles_kekule: C#CCO
inchi: InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2
inchiKey: TVDSBUOJIPERQY-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]#[#6]
smarts_isomeric: [#8]-[#6]-[#6]#[#6]
piperidin-4-ylmethanol: N1CCC(CO)CC1
smiles_non_kekule: OCC1CCNCC1
smiles_kekule: OCC1CCNCC1
inchi: InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2
inchiKey: XBXHCBLBYQEYTI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#6]-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#6]-[#8])-[#6]-[#6]-1
smiles_kekule: OCC1CCNCC1
inchi: InChI=1S/C6H13NO/c8-5-6-1-3-7-4-2-6/h6-8H,1-5H2
inchiKey: XBXHCBLBYQEYTI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#6]-[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#6]-[#8])-[#6]-[#6]-1
3-ethynylpyridine: C#Cc1cccnc1
smiles_non_kekule: C#Cc1cccnc1
smiles_kekule: C#CC1=CC=CN=C1
inchi: InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H
inchiKey: CLRPXACRDTXENY-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C#CC1=CC=CN=C1
inchi: InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H
inchiKey: CLRPXACRDTXENY-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
4-chlorobenzaldehyde: C(=O)c1ccc(Cl)cc1
smiles_non_kekule: O=Cc1ccc(Cl)cc1
smiles_kekule: O=CC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
inchiKey: AVPYQKSLYISFPO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: O=CC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H
inchiKey: AVPYQKSLYISFPO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
methylphosphonic acid: CP(=O)(O)O
smiles_non_kekule: CP(=O)(O)O
smiles_kekule: CP(=O)(O)O
inchi: InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
inchiKey: YACKEPLHDIMKIO-UHFFFAOYSA-N
smarts: [#6]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: CP(=O)(O)O
inchi: InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
inchiKey: YACKEPLHDIMKIO-UHFFFAOYSA-N
smarts: [#6]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#15](=[#8])(-[#8])-[#8]
isobutyramide: NC(=O)C(C)C
smiles_non_kekule: CC(C)C(N)=O
smiles_kekule: CC(C)C(N)=O
inchi: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
inchiKey: WFKAJVHLWXSISD-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6](-[#6])-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6](-[#6])-[#6]
smiles_kekule: CC(C)C(N)=O
inchi: InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
inchiKey: WFKAJVHLWXSISD-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6](-[#6])-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6](-[#6])-[#6]
cyclopropylmethanamine: NCC1CC1
smiles_non_kekule: NCC1CC1
smiles_kekule: NCC1CC1
inchi: InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
inchiKey: IGSKHXTUVXSOMB-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]-[#6]1-[#6]-[#6]-1
smiles_kekule: NCC1CC1
inchi: InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
inchiKey: IGSKHXTUVXSOMB-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]-[#6]1-[#6]-[#6]-1
N,N-dimethylpyrrolidin-3-amine: N1CCC(N(C)C)C1
smiles_non_kekule: CN(C)C1CCNC1
smiles_kekule: CN(C)C1CCNC1
inchi: InChI=1S/C6H14N2/c1-8(2)6-3-4-7-5-6/h6-7H,3-5H2,1-2H3
inchiKey: AVAWMINJNRAQFS-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#7](-[#6])-[#6])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#7](-[#6])-[#6])-[#6]-1
smiles_kekule: CN(C)C1CCNC1
inchi: InChI=1S/C6H14N2/c1-8(2)6-3-4-7-5-6/h6-7H,3-5H2,1-2H3
inchiKey: AVAWMINJNRAQFS-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#7](-[#6])-[#6])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#7](-[#6])-[#6])-[#6]-1
4,5-dihydrooxazol-2-amine: C1COC(N)=N1
smiles_non_kekule: NC1=NCCO1
smiles_kekule: NC1=NCCO1
inchi: InChI=1S/C3H6N2O/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
inchiKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6](-[#7])=[#7]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6](-[#7])=[#7]-1
smiles_kekule: NC1=NCCO1
inchi: InChI=1S/C3H6N2O/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)
inchiKey: YAXGBZDYGZBRBQ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6](-[#7])=[#7]-1
smarts_isomeric: [#6]1-[#6]-[#8]-[#6](-[#7])=[#7]-1
1,2,3,4-tetrahydroisoquinoline: N1CCc2ccccc2C1
smiles_non_kekule: c1ccc2c(c1)CCNC2
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
4-phenylmorpholine: c1ccc(N2CCOCC2)cc1
smiles_non_kekule: c1ccc(N2CCOCC2)cc1
smiles_kekule: C1=CC=C(N2CCOCC2)C=C1
inchi: InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2
inchiKey: FHQRDEDZJIFJAL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6]:[#6]:1
smiles_kekule: C1=CC=C(N2CCOCC2)C=C1
inchi: InChI=1S/C10H13NO/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5H,6-9H2
inchiKey: FHQRDEDZJIFJAL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#7]2-[#6]-[#6]-[#8]-[#6]-[#6]-2):[#6]:[#6]:1
4,5-dihydro-1H-imidazole: C1=NCCN1
smiles_non_kekule: C1=NCCN1
smiles_kekule: C1=NCCN1
inchi: InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)
inchiKey: MTNDZQHUAFNZQY-UHFFFAOYSA-N
smarts: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smiles_kekule: C1=NCCN1
inchi: InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)
inchiKey: MTNDZQHUAFNZQY-UHFFFAOYSA-N
smarts: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1=[#7]-[#6]-[#6]-[#7]-1
3-aminopropan-1-ol: NCCCO
smiles_non_kekule: NCCCO
smiles_kekule: NCCCO
inchi: InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
inchiKey: WUGQZFFCHPXWKQ-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]-[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#6]-[#8]
smiles_kekule: NCCCO
inchi: InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2
inchiKey: WUGQZFFCHPXWKQ-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]-[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#6]-[#8]
2,2,2-trifluoroacetaldehyde: C(=O)C(F)(F)F
smiles_non_kekule: O=CC(F)(F)F
smiles_kekule: O=CC(F)(F)F
inchi: InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H
inchiKey: JVTSHOJDBRTPHD-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](=[#8])-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: O=CC(F)(F)F
inchi: InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H
inchiKey: JVTSHOJDBRTPHD-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](=[#8])-[#6](-[#9])(-[#9])-[#9]
trifluoromethanethiol: SC(F)(F)F
smiles_non_kekule: FC(F)(F)S
smiles_kekule: FC(F)(F)S
inchi: InChI=1S/CHF3S/c2-1(3,4)5/h5H
inchiKey: MFLLMKMFWIUACU-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#16]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: FC(F)(F)S
inchi: InChI=1S/CHF3S/c2-1(3,4)5/h5H
inchiKey: MFLLMKMFWIUACU-UHFFFAOYSA-N
smarts: [#16]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#16]-[#6](-[#9])(-[#9])-[#9]
N-ethylacetamide: CCNC(C)=O
smiles_non_kekule: CCNC(C)=O
smiles_kekule: CCNC(C)=O
inchi: InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
inchiKey: PMDCZENCAXMSOU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])=[#8]
smiles_kekule: CCNC(C)=O
inchi: InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
inchiKey: PMDCZENCAXMSOU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])=[#8]
N-methylaniline: N(C)c1ccccc1
smiles_non_kekule: CNc1ccccc1
smiles_kekule: CNC1=CC=CC=C1
inchi: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
inchiKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CNC1=CC=CC=C1
inchi: InChI=1S/C7H9N/c1-8-7-5-3-2-4-6-7/h2-6,8H,1H3
inchiKey: AFBPFSWMIHJQDM-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenylmethanethiol: SCc1ccccc1
smiles_non_kekule: SCc1ccccc1
smiles_kekule: SCC1=CC=CC=C1
inchi: InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
inchiKey: UENWRTRMUIOCKN-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: SCC1=CC=CC=C1
inchi: InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
inchiKey: UENWRTRMUIOCKN-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#16]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
4-(pyrrolidin-1-yl)piperidine: N1CCC(N2CCCC2)CC1
smiles_non_kekule: C1CCN(C2CCNCC2)C1
smiles_kekule: C1CCN(C2CCNCC2)C1
inchi: InChI=1S/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2
inchiKey: STWODXDTKGTVCJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smiles_kekule: C1CCN(C2CCNCC2)C1
inchi: InChI=1S/C9H18N2/c1-2-8-11(7-1)9-3-5-10-6-4-9/h9-10H,1-8H2
inchiKey: STWODXDTKGTVCJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-1
4-(trifluoromethyl)pyrimidine: c1nccc(C(F)(F)F)n1
smiles_non_kekule: FC(F)(F)c1ccncn1
smiles_kekule: FC(F)(F)C1=NC=NC=C1
inchi: InChI=1S/C5H3F3N2/c6-5(7,8)4-1-2-9-3-10-4/h1-3H
inchiKey: BKDUWMJFLCNPKP-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:1
smiles_kekule: FC(F)(F)C1=NC=NC=C1
inchi: InChI=1S/C5H3F3N2/c6-5(7,8)4-1-2-9-3-10-4/h1-3H
inchiKey: BKDUWMJFLCNPKP-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:1
1-methoxy-3-methylbenzene: Cc1cccc(OC)c1
smiles_non_kekule: COc1cccc(C)c1
smiles_kekule: COC1=CC(C)=CC=C1
inchi: InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
inchiKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smiles_kekule: COC1=CC(C)=CC=C1
inchi: InChI=1S/C8H10O/c1-7-4-3-5-8(6-7)9-2/h3-6H,1-2H3
inchiKey: OSIGJGFTADMDOB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:1
N-butylformamide: C(=O)NCCCC
smiles_non_kekule: CCCCNC=O
smiles_kekule: CCCCNC=O
inchi: InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)
inchiKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCNC=O
inchi: InChI=1S/C5H11NO/c1-2-3-4-6-5-7/h5H,2-4H2,1H3,(H,6,7)
inchiKey: QQGNLKJAIVSNCO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]-[#6]-[#6]
2,2,2-trifluoroethan-1-ol: OCC(F)(F)F
smiles_non_kekule: OCC(F)(F)F
smiles_kekule: OCC(F)(F)F
inchi: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
inchiKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: OCC(F)(F)F
inchi: InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
inchiKey: RHQDFWAXVIIEBN-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#8]-[#6]-[#6](-[#9])(-[#9])-[#9]
p-toluidine: Nc1ccc(C)cc1
smiles_non_kekule: Cc1ccc(N)cc1
smiles_kekule: CC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
inchiKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
inchiKey: RZXMPPFPUUCRFN-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
1,3-dimethoxybenzene: c1cc(OC)cc(OC)c1
smiles_non_kekule: COc1cccc(OC)c1
smiles_kekule: COC1=CC(OC)=CC=C1
inchi: InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
inchiKey: DPZNOMCNRMUKPS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smiles_kekule: COC1=CC(OC)=CC=C1
inchi: InChI=1S/C8H10O2/c1-9-7-4-3-5-8(6-7)10-2/h3-6H,1-2H3
inchiKey: DPZNOMCNRMUKPS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6](-[#8]-[#6]):[#6]:[#6](-[#8]-[#6]):[#6]:1
N,N-dimethyl-1-phenylmethanamine: CN(C)Cc1ccccc1
smiles_non_kekule: CN(C)Cc1ccccc1
smiles_kekule: CN(C)CC1=CC=CC=C1
inchi: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
inchiKey: XXBDWLFCJWSEKW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN(C)CC1=CC=CC=C1
inchi: InChI=1S/C9H13N/c1-10(2)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
inchiKey: XXBDWLFCJWSEKW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
2-methylnaphthalene: Cc1ccc2ccccc2c1
smiles_non_kekule: Cc1ccc2ccccc2c1
smiles_kekule: CC1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
inchiKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smiles_kekule: CC1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3
inchiKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1
tetrahydrofuran: C1CCCO1
smiles_non_kekule: C1CCOC1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#8]-1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#8]-1
acrylic acid: C=CC(=O)O
smiles_non_kekule: C=CC(=O)O
smiles_kekule: C=CC(=O)O
inchi: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
inchiKey: NIXOWILDQLNWCW-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#8]
smiles_kekule: C=CC(=O)O
inchi: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
inchiKey: NIXOWILDQLNWCW-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#8]
2-(methylamino)ethan-1-ol: CNCCO
smiles_non_kekule: CNCCO
smiles_kekule: CNCCO
inchi: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
inchiKey: OPKOKAMJFNKNAS-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#7]-[#6]-[#6]-[#8]
smiles_kekule: CNCCO
inchi: InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3
inchiKey: OPKOKAMJFNKNAS-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#7]-[#6]-[#6]-[#8]
4-methylbenzaldehyde: C(=O)c1ccc(C)cc1
smiles_non_kekule: Cc1ccc(C=O)cc1
smiles_kekule: CC1=CC=C(C=O)C=C1
inchi: InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
inchiKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(C=O)C=C1
inchi: InChI=1S/C8H8O/c1-7-2-4-8(6-9)5-3-7/h2-6H,1H3
inchiKey: FXLOVSHXALFLKQ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
3,4-dimethyl-1H-pyrazole-5-carboxylic acid: Cc1c(C)n[nH]c1C(=O)O
smiles_non_kekule: Cc1n[nH]c(C(=O)O)c1C
smiles_kekule: CC1=NNC(C(=O)O)=C1C
inchi: InChI=1S/C6H8N2O2/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
inchiKey: URZZLPLGTZFNST-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](-[#6]):[#7]:[#7H]:[#6]:1-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6](-[#6]):[#7]:[#7H]:[#6]:1-[#6](=[#8])-[#8]
smiles_kekule: CC1=NNC(C(=O)O)=C1C
inchi: InChI=1S/C6H8N2O2/c1-3-4(2)7-8-5(3)6(9)10/h1-2H3,(H,7,8)(H,9,10)
inchiKey: URZZLPLGTZFNST-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](-[#6]):[#7]:[#7H]:[#6]:1-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6](-[#6]):[#7]:[#7H]:[#6]:1-[#6](=[#8])-[#8]
chloromethane: CCl
smiles_non_kekule: CCl
smiles_kekule: CCl
inchi: InChI=1S/CH3Cl/c1-2/h1H3
inchiKey: NEHMKBQYUWJMIP-UHFFFAOYSA-N
smarts: [#6]-[#17]
smarts_isomeric: [#6]-[#17]
smiles_kekule: CCl
inchi: InChI=1S/CH3Cl/c1-2/h1H3
inchiKey: NEHMKBQYUWJMIP-UHFFFAOYSA-N
smarts: [#6]-[#17]
smarts_isomeric: [#6]-[#17]
butyramide: NC(=O)CCC
smiles_non_kekule: CCCC(N)=O
smiles_kekule: CCCC(N)=O
inchi: InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
inchiKey: DNSISZSEWVHGLH-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]-[#6]
smiles_kekule: CCCC(N)=O
inchi: InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
inchiKey: DNSISZSEWVHGLH-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]-[#6]-[#6]
smarts_isomeric: [#7]-[#6](=[#8])-[#6]-[#6]-[#6]
1-chloro-4-hydrosulfonylbenzene: S(=O)(=O)c1ccc(Cl)cc1
smiles_non_kekule: O=[SH](=O)c1ccc(Cl)cc1
smiles_kekule: O=[SH](=O)C1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4,10H
inchiKey: KYJLSJMYBCZTFZ-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: O=[SH](=O)C1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H5ClO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4,10H
inchiKey: KYJLSJMYBCZTFZ-UHFFFAOYSA-N
smarts: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#16](=[#8])(=[#8])-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
difluoromethane: C(F)F
smiles_non_kekule: FCF
smiles_kekule: FCF
inchi: InChI=1S/CH2F2/c2-1-3/h1H2
inchiKey: RWRIWBAIICGTTQ-UHFFFAOYSA-N
smarts: [#6](-[#9])-[#9]
smarts_isomeric: [#6](-[#9])-[#9]
smiles_kekule: FCF
inchi: InChI=1S/CH2F2/c2-1-3/h1H2
inchiKey: RWRIWBAIICGTTQ-UHFFFAOYSA-N
smarts: [#6](-[#9])-[#9]
smarts_isomeric: [#6](-[#9])-[#9]
3-(pyrrolidin-1-yl)propan-1-ol: OCCCN1CCCC1
smiles_non_kekule: OCCCN1CCCC1
smiles_kekule: OCCCN1CCCC1
inchi: InChI=1S/C7H15NO/c9-7-3-6-8-4-1-2-5-8/h9H,1-7H2
inchiKey: ZMJQROKRSPSLFH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OCCCN1CCCC1
inchi: InChI=1S/C7H15NO/c9-7-3-6-8-4-1-2-5-8/h9H,1-7H2
inchiKey: ZMJQROKRSPSLFH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
cyclopropylbenzene: C1CC1c1ccccc1
smiles_non_kekule: c1ccc(C2CC2)cc1
smiles_kekule: C1=CC=C(C2CC2)C=C1
inchi: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
inchiKey: VFSFCYAQBIPUSL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2CC2)C=C1
inchi: InChI=1S/C9H10/c1-2-4-8(5-3-1)9-6-7-9/h1-5,9H,6-7H2
inchiKey: VFSFCYAQBIPUSL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cumene: c1ccc(C(C)C)cc1
smiles_non_kekule: CC(C)c1ccccc1
smiles_kekule: CC(C)C1=CC=CC=C1
inchi: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
inchiKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])-[#6]):[#6]:[#6]:1
smiles_kekule: CC(C)C1=CC=CC=C1
inchi: InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
inchiKey: RWGFKTVRMDUZSP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#6])-[#6]):[#6]:[#6]:1
2-methyltetrahydrofuran: CC1CCCO1
smiles_non_kekule: CC1CCCO1
smiles_kekule: CC1CCCO1
inchi: InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
inchiKey: JWUJQDFVADABEY-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smiles_kekule: CC1CCCO1
inchi: InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3
inchiKey: JWUJQDFVADABEY-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1
N-methylpropan-2-amine: CNC(C)C
smiles_non_kekule: CNC(C)C
smiles_kekule: CNC(C)C
inchi: InChI=1S/C4H11N/c1-4(2)5-3/h4-5H,1-3H3
inchiKey: XHFGWHUWQXTGAT-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#7]-[#6](-[#6])-[#6]
smiles_kekule: CNC(C)C
inchi: InChI=1S/C4H11N/c1-4(2)5-3/h4-5H,1-3H3
inchiKey: XHFGWHUWQXTGAT-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#7]-[#6](-[#6])-[#6]
alanine: CC(N)C(=O)O
smiles_non_kekule: CC(N)C(=O)O
smiles_kekule: CC(N)C(=O)O
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
inchiKey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#7])-[#6](=[#8])-[#8]
smiles_kekule: CC(N)C(=O)O
inchi: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
inchiKey: QNAYBMKLOCPYGJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#7])-[#6](=[#8])-[#8]
1,2,3,6-tetrahydropyridine: C1=CCNCC1
smiles_non_kekule: C1=CCNCC1
smiles_kekule: C1=CCNCC1
inchi: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
inchiKey: FTAHXMZRJCZXDL-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#7]-[#6]-[#6]-1
smiles_kekule: C1=CCNCC1
inchi: InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2
inchiKey: FTAHXMZRJCZXDL-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#7]-[#6]-[#6]-1
2-(trifluoromethyl)pyridine: c1ccc(C(F)(F)F)nc1
smiles_non_kekule: FC(F)(F)c1ccccn1
smiles_kekule: FC(F)(F)C1=CC=CC=N1
inchi: InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H
inchiKey: ATRQECRSCHYSNP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:[#6]:1
smiles_kekule: FC(F)(F)C1=CC=CC=N1
inchi: InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H
inchiKey: ATRQECRSCHYSNP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#7]:[#6]:1
hydroquinone: Oc1ccc(O)cc1
smiles_non_kekule: Oc1ccc(O)cc1
smiles_kekule: OC1=CC=C(O)C=C1
inchi: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
inchiKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smiles_kekule: OC1=CC=C(O)C=C1
inchi: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
inchiKey: QIGBRXMKCJKVMJ-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#8]):[#6]:[#6]:1
4-fluoroaniline: Nc1ccc(F)cc1
smiles_non_kekule: Nc1ccc(F)cc1
smiles_kekule: NC1=CC=C(F)C=C1
inchi: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
inchiKey: KRZCOLNOCZKSDF-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: NC1=CC=C(F)C=C1
inchi: InChI=1S/C6H6FN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
inchiKey: KRZCOLNOCZKSDF-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
1-fluoro-2-methoxybenzene: c1ccc(OC)c(F)c1
smiles_non_kekule: COc1ccccc1F
smiles_kekule: COC1=CC=CC=C1F
inchi: InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
inchiKey: JIXDOBAQOWOUPA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#9]):[#6]:1
smiles_kekule: COC1=CC=CC=C1F
inchi: InChI=1S/C7H7FO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
inchiKey: JIXDOBAQOWOUPA-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6](-[#9]):[#6]:1
2-ethylidenehydrazine-1-carbothioamide: C(C)=NNC(N)=S
smiles_non_kekule: CC=NNC(N)=S
smiles_kekule: CC=NNC(N)=S
inchi: InChI=1S/C3H7N3S/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)
inchiKey: OOPAKHKIEGNKDU-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#7]-[#7]-[#6](-[#7])=[#16]
smarts_isomeric: [#6](-[#6])=[#7]-[#7]-[#6](-[#7])=[#16]
smiles_kekule: CC=NNC(N)=S
inchi: InChI=1S/C3H7N3S/c1-2-5-6-3(4)7/h2H,1H3,(H3,4,6,7)
inchiKey: OOPAKHKIEGNKDU-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#7]-[#7]-[#6](-[#7])=[#16]
smarts_isomeric: [#6](-[#6])=[#7]-[#7]-[#6](-[#7])=[#16]
furan-2-carbaldehyde: C(=O)c1ccco1
smiles_non_kekule: O=Cc1ccco1
smiles_kekule: O=CC1=CC=CO1
inchi: InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
inchiKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: O=CC1=CC=CO1
inchi: InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
inchiKey: HYBBIBNJHNGZAN-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1
butan-1-amine: NCCCC
smiles_non_kekule: CCCCN
smiles_kekule: CCCCN
inchi: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
inchiKey: HQABUPZFAYXKJW-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCN
inchi: InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
inchiKey: HQABUPZFAYXKJW-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#6]-[#6]
triaza-1,2-dien-2-ium: N=[N+]=N
smiles_non_kekule: N=[N+]=N
smiles_kekule: N=[N+]=N
inchi: InChI=1S/H2N3/c1-3-2/h1-2H/q+1
inchiKey: NZAJTENBEYCLTR-UHFFFAOYSA-N
smarts: [#7]=[#7+]=[#7]
smarts_isomeric: [#7]=[#7+]=[#7]
smiles_kekule: N=[N+]=N
inchi: InChI=1S/H2N3/c1-3-2/h1-2H/q+1
inchiKey: NZAJTENBEYCLTR-UHFFFAOYSA-N
smarts: [#7]=[#7+]=[#7]
smarts_isomeric: [#7]=[#7+]=[#7]
pyridin-2-ylmethanol: OCc1ccccn1
smiles_non_kekule: OCc1ccccn1
smiles_kekule: OCC1=CC=CC=N1
inchi: InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
inchiKey: SHNUBALDGXWUJI-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: OCC1=CC=CC=N1
inchi: InChI=1S/C6H7NO/c8-5-6-3-1-2-4-7-6/h1-4,8H,5H2
inchiKey: SHNUBALDGXWUJI-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
resorcinol: c1cc(O)cc(O)c1
smiles_non_kekule: Oc1cccc(O)c1
smiles_kekule: OC1=CC(O)=CC=C1
inchi: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
inchiKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](-[#8]):[#6]:[#6](-[#8]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6](-[#8]):[#6]:[#6](-[#8]):[#6]:1
smiles_kekule: OC1=CC(O)=CC=C1
inchi: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
inchiKey: GHMLBKRAJCXXBS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](-[#8]):[#6]:[#6](-[#8]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6](-[#8]):[#6]:[#6](-[#8]):[#6]:1
piperidin-3-ol: N1CCCC(O)C1
smiles_non_kekule: OC1CCCNC1
smiles_kekule: OC1CCCNC1
inchi: InChI=1S/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2
inchiKey: BIWOSRSKDCZIFM-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6](-[#8])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6](-[#8])-[#6]-1
smiles_kekule: OC1CCCNC1
inchi: InChI=1S/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2
inchiKey: BIWOSRSKDCZIFM-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6](-[#8])-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6](-[#8])-[#6]-1
cyclopropanecarboxamide: NC(=O)C1CC1
smiles_non_kekule: NC(=O)C1CC1
smiles_kekule: NC(=O)C1CC1
inchi: InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
inchiKey: AIMMVWOEOZMVMS-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-1
smiles_kekule: NC(=O)C1CC1
inchi: InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)
inchiKey: AIMMVWOEOZMVMS-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1-[#6]-[#6]-1
1-methyl-1H-1,2,4-triazole: Cn1cncn1
smiles_non_kekule: Cn1cncn1
smiles_kekule: CN1C=NC=N1
inchi: InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
inchiKey: MWZDIEIXRBWPLG-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1
smiles_kekule: CN1C=NC=N1
inchi: InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
inchiKey: MWZDIEIXRBWPLG-UHFFFAOYSA-N
smarts: [#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#7]1:[#6]:[#7]:[#6]:[#7]:1
4-chlorobenzene-1,2-diol: Oc1ccc(Cl)cc1O
smiles_non_kekule: Oc1ccc(Cl)cc1O
smiles_kekule: OC1=CC=C(Cl)C=C1O
inchi: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
inchiKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#8]
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#8]
smiles_kekule: OC1=CC=C(Cl)C=C1O
inchi: InChI=1S/C6H5ClO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
inchiKey: WWOBYPKUYODHDG-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#8]
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1-[#8]
N-methyl-1-phenylmethanamine: N(C)Cc1ccccc1
smiles_non_kekule: CNCc1ccccc1
smiles_kekule: CNCC1=CC=CC=C1
inchi: InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
inchiKey: RIWRFSMVIUAEBX-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CNCC1=CC=CC=C1
inchi: InChI=1S/C8H11N/c1-9-7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
inchiKey: RIWRFSMVIUAEBX-UHFFFAOYSA-N
smarts: [#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyrazin-2-amine: c1cnc(N)cn1
smiles_non_kekule: Nc1cnccn1
smiles_kekule: NC1=NC=CN=C1
inchi: InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)
inchiKey: XFTQRUTUGRCSGO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6](-[#7]):[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6](-[#7]):[#6]:[#7]:1
smiles_kekule: NC1=NC=CN=C1
inchi: InChI=1S/C4H5N3/c5-4-3-6-1-2-7-4/h1-3H,(H2,5,7)
inchiKey: XFTQRUTUGRCSGO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6](-[#7]):[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6](-[#7]):[#6]:[#7]:1
thiophen-2-ylmethanamine: NCc1cccs1
smiles_non_kekule: NCc1cccs1
smiles_kekule: NCC1=CC=CS1
inchi: InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
inchiKey: FKKJJPMGAWGYPN-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: NCC1=CC=CS1
inchi: InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
inchiKey: FKKJJPMGAWGYPN-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1
2-morpholinoethan-1-amine: NCCN1CCOCC1
smiles_non_kekule: NCCN1CCOCC1
smiles_kekule: NCCN1CCOCC1
inchi: InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
inchiKey: RWIVICVCHVMHMU-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: NCCN1CCOCC1
inchi: InChI=1S/C6H14N2O/c7-1-2-8-3-5-9-6-4-8/h1-7H2
inchiKey: RWIVICVCHVMHMU-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
thiomorpholine 1,1-dioxide: N1CCS(=O)(=O)CC1
smiles_non_kekule: O=S1(=O)CCNCC1
smiles_kekule: O=S1(=O)CCNCC1
inchi: InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2
inchiKey: NDOVLWQBFFJETK-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6]-[#6]-1
smiles_kekule: O=S1(=O)CCNCC1
inchi: InChI=1S/C4H9NO2S/c6-8(7)3-1-5-2-4-8/h5H,1-4H2
inchiKey: NDOVLWQBFFJETK-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#16](=[#8])(=[#8])-[#6]-[#6]-1
2-isopropoxypyridine: c1ccc(OC(C)C)nc1
smiles_non_kekule: CC(C)Oc1ccccn1
smiles_kekule: CC(C)OC1=CC=CC=N1
inchi: InChI=1S/C8H11NO/c1-7(2)10-8-5-3-4-6-9-8/h3-7H,1-2H3
inchiKey: IFZZDINNCWFGEO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#7]:[#6]:1
smiles_kekule: CC(C)OC1=CC=CC=N1
inchi: InChI=1S/C8H11NO/c1-7(2)10-8-5-3-4-6-9-8/h3-7H,1-2H3
inchiKey: IFZZDINNCWFGEO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#7]:[#6]:1
pyridazine: c1ccnnc1
smiles_non_kekule: c1ccnnc1
smiles_kekule: C1=CC=NN=C1
inchi: InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H
inchiKey: PBMFSQRYOILNGV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#7]:[#6]:1
smiles_kekule: C1=CC=NN=C1
inchi: InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H
inchiKey: PBMFSQRYOILNGV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#7]:[#6]:1
3-fluoropyridine: c1ccc(F)cn1
smiles_non_kekule: Fc1cccnc1
smiles_kekule: FC1=CC=CN=C1
inchi: InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
inchiKey: CELKOWQJPVJKIL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#7]:1
smiles_kekule: FC1=CC=CN=C1
inchi: InChI=1S/C5H4FN/c6-5-2-1-3-7-4-5/h1-4H
inchiKey: CELKOWQJPVJKIL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#7]:1
isoquinoline: c1cncc2ccccc12
smiles_non_kekule: c1ccc2cnccc2c1
smiles_kekule: C1=CC=C2C=NC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: C1=CC=C2C=NC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
4-chloroaniline: Nc1ccc(Cl)cc1
smiles_non_kekule: Nc1ccc(Cl)cc1
smiles_kekule: NC1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
inchiKey: QSNSCYSYFYORTR-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: NC1=CC=C(Cl)C=C1
inchi: InChI=1S/C6H6ClN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
inchiKey: QSNSCYSYFYORTR-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
pyrrolidin-2-one: N1CCCC1=O
smiles_non_kekule: O=C1CCCN1
smiles_kekule: O=C1CCCN1
inchi: InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
inchiKey: HNJBEVLQSNELDL-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-1=[#8]
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-1=[#8]
smiles_kekule: O=C1CCCN1
inchi: InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
inchiKey: HNJBEVLQSNELDL-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-1=[#8]
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-1=[#8]
5-methyloctahydropyrrolo[3,4-b]pyrrole: N1CCC2CN(C)CC21
smiles_non_kekule: CN1CC2CCNC2C1
smiles_kekule: CN1CC2CCNC2C1
inchi: InChI=1S/C7H14N2/c1-9-4-6-2-3-8-7(6)5-9/h6-8H,2-5H2,1H3
inchiKey: DLUDAUJQMXTXGQ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]2-[#6]-[#7](-[#6])-[#6]-[#6]-1-2
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]2-[#6]-[#7](-[#6])-[#6]-[#6]-1-2
smiles_kekule: CN1CC2CCNC2C1
inchi: InChI=1S/C7H14N2/c1-9-4-6-2-3-8-7(6)5-9/h6-8H,2-5H2,1H3
inchiKey: DLUDAUJQMXTXGQ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]2-[#6]-[#7](-[#6])-[#6]-[#6]-1-2
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]2-[#6]-[#7](-[#6])-[#6]-[#6]-1-2
4-methoxybenzamide: NC(=O)c1ccc(OC)cc1
smiles_non_kekule: COc1ccc(C(N)=O)cc1
smiles_kekule: COC1=CC=C(C(N)=O)C=C1
inchi: InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
inchiKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(C(N)=O)C=C1
inchi: InChI=1S/C8H9NO2/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H2,9,10)
inchiKey: GUCPYIYFQVTFSI-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
m-cresol: Oc1cccc(C)c1
smiles_non_kekule: Cc1cccc(O)c1
smiles_kekule: CC1=CC(O)=CC=C1
inchi: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
inchiKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smiles_kekule: CC1=CC(O)=CC=C1
inchi: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
inchiKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
4,4,5,5-tetramethyl-1,3,2-dioxaborolane: B1OC(C)(C)C(C)(C)O1
smiles_non_kekule: CC1(C)OBOC1(C)C
smiles_kekule: CC1(C)OBOC1(C)C
inchi: InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3
inchiKey: UCFSYHMCKWNKAH-UHFFFAOYSA-N
smarts: [#5]1-[#8]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6])-[#8]-1
smarts_isomeric: [#5]1-[#8]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6])-[#8]-1
smiles_kekule: CC1(C)OBOC1(C)C
inchi: InChI=1S/C6H13BO2/c1-5(2)6(3,4)9-7-8-5/h7H,1-4H3
inchiKey: UCFSYHMCKWNKAH-UHFFFAOYSA-N
smarts: [#5]1-[#8]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6])-[#8]-1
smarts_isomeric: [#5]1-[#8]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6])-[#8]-1
N1,N1-dimethylethane-1,2-diamine: NCCN(C)C
smiles_non_kekule: CN(C)CCN
smiles_kekule: CN(C)CCN
inchi: InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3
inchiKey: DILRJUIACXKSQE-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CN(C)CCN
inchi: InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3
inchiKey: DILRJUIACXKSQE-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#7]-[#6]-[#6]-[#7](-[#6])-[#6]
1-phenylthiourea: NC(=S)Nc1ccccc1
smiles_non_kekule: NC(=S)Nc1ccccc1
smiles_kekule: NC(=S)NC1=CC=CC=C1
inchi: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
inchiKey: FULZLIGZKMKICU-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#16])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#16])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=S)NC1=CC=CC=C1
inchi: InChI=1S/C7H8N2S/c8-7(10)9-6-4-2-1-3-5-6/h1-5H,(H3,8,9,10)
inchiKey: FULZLIGZKMKICU-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#16])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#16])-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1-methyl-4-(trifluoromethyl)benzene: Cc1ccc(C(F)(F)F)cc1
smiles_non_kekule: Cc1ccc(C(F)(F)F)cc1
smiles_kekule: CC1=CC=C(C(F)(F)F)C=C1
inchi: InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
inchiKey: LRLRAYMYEXQKID-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(C(F)(F)F)C=C1
inchi: InChI=1S/C8H7F3/c1-6-2-4-7(5-3-6)8(9,10)11/h2-5H,1H3
inchiKey: LRLRAYMYEXQKID-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#9])(-[#9])-[#9]):[#6]:[#6]:1
isopropoxybenzene: c1ccc(OC(C)C)cc1
smiles_non_kekule: CC(C)Oc1ccccc1
smiles_kekule: CC(C)OC1=CC=CC=C1
inchi: InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3
inchiKey: ZYNMJJNWXVKJJV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:1
smiles_kekule: CC(C)OC1=CC=CC=C1
inchi: InChI=1S/C9H12O/c1-8(2)10-9-6-4-3-5-7-9/h3-8H,1-2H3
inchiKey: ZYNMJJNWXVKJJV-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:1
4-methoxypiperidine: N1CCC(OC)CC1
smiles_non_kekule: COC1CCNCC1
smiles_kekule: COC1CCNCC1
inchi: InChI=1S/C6H13NO/c1-8-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
inchiKey: ZEYSHALLPAKUHG-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8]-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8]-[#6])-[#6]-[#6]-1
smiles_kekule: COC1CCNCC1
inchi: InChI=1S/C6H13NO/c1-8-6-2-4-7-5-3-6/h6-7H,2-5H2,1H3
inchiKey: ZEYSHALLPAKUHG-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6](-[#8]-[#6])-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6](-[#8]-[#6])-[#6]-[#6]-1
1,2-dichloro-4-methylbenzene: Cc1ccc(Cl)c(Cl)c1
smiles_non_kekule: Cc1ccc(Cl)c(Cl)c1
smiles_kekule: CC1=CC=C(Cl)C(Cl)=C1
inchi: InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
inchiKey: WYUIWKFIFOJVKW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smiles_kekule: CC1=CC=C(Cl)C(Cl)=C1
inchi: InChI=1S/C7H6Cl2/c1-5-2-3-6(8)7(9)4-5/h2-4H,1H3
inchiKey: WYUIWKFIFOJVKW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6](-[#17]):[#6]:1
1-(4-chlorophenyl)urea: NC(=O)Nc1ccc(Cl)cc1
smiles_non_kekule: NC(=O)Nc1ccc(Cl)cc1
smiles_kekule: NC(=O)NC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
inchiKey: RECCURWJDVZHIH-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: NC(=O)NC1=CC=C(Cl)C=C1
inchi: InChI=1S/C7H7ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,(H3,9,10,11)
inchiKey: RECCURWJDVZHIH-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
thiazol-2-amine: Nc1nccs1
smiles_non_kekule: Nc1nccs1
smiles_kekule: NC1=NC=CS1
inchi: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
inchiKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smiles_kekule: NC1=NC=CS1
inchi: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
inchiKey: RAIPHJJURHTUIC-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6]1:[#7]:[#6]:[#6]:[#16]:1
o-xylene: c1ccc(C)c(C)c1
smiles_non_kekule: Cc1ccccc1C
smiles_kekule: CC1=CC=CC=C1C
inchi: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
inchiKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]):[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]):[#6](-[#6]):[#6]:1
smiles_kekule: CC1=CC=CC=C1C
inchi: InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
inchiKey: CTQNGGLPUBDAKN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](-[#6]):[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](-[#6]):[#6](-[#6]):[#6]:1
2-methyl-1,3,4-oxadiazole: c1nnc(C)o1
smiles_non_kekule: Cc1nnco1
smiles_kekule: CC1=NN=CO1
inchi: InChI=1S/C3H4N2O/c1-3-5-4-2-6-3/h2H,1H3
inchiKey: ZMSIFDIKIXVLDF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#6](-[#6]):[#8]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#6](-[#6]):[#8]:1
smiles_kekule: CC1=NN=CO1
inchi: InChI=1S/C3H4N2O/c1-3-5-4-2-6-3/h2H,1H3
inchiKey: ZMSIFDIKIXVLDF-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#6](-[#6]):[#8]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#6](-[#6]):[#8]:1
1-fluoro-3-methylbenzene: Cc1cccc(F)c1
smiles_non_kekule: Cc1cccc(F)c1
smiles_kekule: CC1=CC=CC(F)=C1
inchi: InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
inchiKey: BTQZKHUEUDPRST-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#9]):[#6]:1
smiles_kekule: CC1=CC=CC(F)=C1
inchi: InChI=1S/C7H7F/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
inchiKey: BTQZKHUEUDPRST-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#9]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#9]):[#6]:1
(methoxymethyl)benzene: COCc1ccccc1
smiles_non_kekule: COCc1ccccc1
smiles_kekule: COCC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
inchiKey: GQKZBCPTCWJTAS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COCC1=CC=CC=C1
inchi: InChI=1S/C8H10O/c1-9-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
inchiKey: GQKZBCPTCWJTAS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
hydrazine: NN
smiles_non_kekule: NN
smiles_kekule: NN
inchi: InChI=1S/H4N2/c1-2/h1-2H2
inchiKey: OAKJQQAXSVQMHS-UHFFFAOYSA-N
smarts: [#7]-[#7]
smarts_isomeric: [#7]-[#7]
smiles_kekule: NN
inchi: InChI=1S/H4N2/c1-2/h1-2H2
inchiKey: OAKJQQAXSVQMHS-UHFFFAOYSA-N
smarts: [#7]-[#7]
smarts_isomeric: [#7]-[#7]
1-cyclohexylurea: NC(=O)NC1CCCCC1
smiles_non_kekule: NC(=O)NC1CCCCC1
smiles_kekule: NC(=O)NC1CCCCC1
inchi: InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
inchiKey: WUESWDIHTKHGQA-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: NC(=O)NC1CCCCC1
inchi: InChI=1S/C7H14N2O/c8-7(10)9-6-4-2-1-3-5-6/h6H,1-5H2,(H3,8,9,10)
inchiKey: WUESWDIHTKHGQA-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]-[#6](=[#8])-[#7]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
ethanethiol: SCC
smiles_non_kekule: CCS
smiles_kekule: CCS
inchi: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
inchiKey: DNJIEGIFACGWOD-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]
smarts_isomeric: [#16]-[#6]-[#6]
smiles_kekule: CCS
inchi: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
inchiKey: DNJIEGIFACGWOD-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]
smarts_isomeric: [#16]-[#6]-[#6]
N-hydroxypentanamide: CCCCC(=O)NO
smiles_non_kekule: CCCCC(=O)NO
smiles_kekule: CCCCC(=O)NO
inchi: InChI=1S/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)
inchiKey: ZMJLZDJLNRHSSQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smiles_kekule: CCCCC(=O)NO
inchi: InChI=1S/C5H11NO2/c1-2-3-4-5(7)6-8/h8H,2-4H2,1H3,(H,6,7)
inchiKey: ZMJLZDJLNRHSSQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7]-[#8]
thiophene-2-carboxamide: NC(=O)c1cccs1
smiles_non_kekule: NC(=O)c1cccs1
smiles_kekule: NC(=O)C1=CC=CS1
inchi: InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
inchiKey: DENPQNAWGQXKCU-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: NC(=O)C1=CC=CS1
inchi: InChI=1S/C5H5NOS/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)
inchiKey: DENPQNAWGQXKCU-UHFFFAOYSA-N
smarts: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#7]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
N-(cyclopropylmethyl)formamide: C(=O)NCC1CC1
smiles_non_kekule: O=CNCC1CC1
smiles_kekule: O=CNCC1CC1
inchi: InChI=1S/C5H9NO/c7-4-6-3-5-1-2-5/h4-5H,1-3H2,(H,6,7)
inchiKey: XABBWSLQKRPYMM-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]1-[#6]-[#6]-1
smiles_kekule: O=CNCC1CC1
inchi: InChI=1S/C5H9NO/c7-4-6-3-5-1-2-5/h4-5H,1-3H2,(H,6,7)
inchiKey: XABBWSLQKRPYMM-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]-[#6]-[#6]1-[#6]-[#6]-1
smarts_isomeric: [#6](=[#8])-[#7]-[#6]-[#6]1-[#6]-[#6]-1
1-ethyl-2-methylpyrrolidine: CCN1CCCC1C
smiles_non_kekule: CCN1CCCC1C
smiles_kekule: CCN1CCCC1C
inchi: InChI=1S/C7H15N/c1-3-8-6-4-5-7(8)2/h7H,3-6H2,1-2H3
inchiKey: JKNXMPSMAZUQMJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]
smiles_kekule: CCN1CCCC1C
inchi: InChI=1S/C7H15N/c1-3-8-6-4-5-7(8)2/h7H,3-6H2,1-2H3
inchiKey: JKNXMPSMAZUQMJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]
smarts_isomeric: [#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1-[#6]
pyridin-4-ylmethanol: OCc1ccncc1
smiles_non_kekule: OCc1ccncc1
smiles_kekule: OCC1=CC=NC=C1
inchi: InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
inchiKey: PTMBWNZJOQBTBK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: OCC1=CC=NC=C1
inchi: InChI=1S/C6H7NO/c8-5-6-1-3-7-4-2-6/h1-4,8H,5H2
inchiKey: PTMBWNZJOQBTBK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
triethylamine: CCN(CC)CC
smiles_non_kekule: CCN(CC)CC
smiles_kekule: CCN(CC)CC
inchi: InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
inchiKey: ZMANZCXQSJIPKH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCN(CC)CC
inchi: InChI=1S/C6H15N/c1-4-7(5-2)6-3/h4-6H2,1-3H3
inchiKey: ZMANZCXQSJIPKH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]
4-hydroxy-2-oxobut-3-enoic acid: C(O)=CC(=O)C(=O)O
smiles_non_kekule: O=C(O)C(=O)C=CO
smiles_kekule: O=C(O)C(=O)C=CO
inchi: InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)
inchiKey: AOXFNHQEJFNQDA-UHFFFAOYSA-N
smarts: [#6](-[#8])=[#6]-[#6](=[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6](-[#8])=[#6]-[#6](=[#8])-[#6](=[#8])-[#8]
smiles_kekule: O=C(O)C(=O)C=CO
inchi: InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,5H,(H,7,8)
inchiKey: AOXFNHQEJFNQDA-UHFFFAOYSA-N
smarts: [#6](-[#8])=[#6]-[#6](=[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6](-[#8])=[#6]-[#6](=[#8])-[#6](=[#8])-[#8]
isonicotinaldehyde: C(=O)c1ccncc1
smiles_non_kekule: O=Cc1ccncc1
smiles_kekule: O=CC1=CC=NC=C1
inchi: InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
inchiKey: BGUWFUQJCDRPTL-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smiles_kekule: O=CC1=CC=NC=C1
inchi: InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
inchiKey: BGUWFUQJCDRPTL-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
smarts_isomeric: [#6](=[#8])-[#6]1:[#6]:[#6]:[#7]:[#6]:[#6]:1
1,1,1-trifluoroethane: CC(F)(F)F
smiles_non_kekule: CC(F)(F)F
smiles_kekule: CC(F)(F)F
inchi: InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchiKey: UJPMYEOUBPIPHQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: CC(F)(F)F
inchi: InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchiKey: UJPMYEOUBPIPHQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6](-[#9])(-[#9])-[#9]
isothiocyanic acid: N=C=S
smiles_non_kekule: N=C=S
smiles_kekule: N=C=S
inchi: InChI=1S/CHNS/c2-1-3/h2H
inchiKey: GRHBQAYDJPGGLF-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#16]
smarts_isomeric: [#7]=[#6]=[#16]
smiles_kekule: N=C=S
inchi: InChI=1S/CHNS/c2-1-3/h2H
inchiKey: GRHBQAYDJPGGLF-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#16]
smarts_isomeric: [#7]=[#6]=[#16]
phosphonic acid: P(=O)(O)O
smiles_non_kekule: O=[PH](O)O
smiles_kekule: O=[PH](O)O
inchi: InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: ABLZXFCXXLZCGV-UHFFFAOYSA-N
smarts: [#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#15](=[#8])(-[#8])-[#8]
smiles_kekule: O=[PH](O)O
inchi: InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)
inchiKey: ABLZXFCXXLZCGV-UHFFFAOYSA-N
smarts: [#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#15](=[#8])(-[#8])-[#8]
2-hydroxy-4-oxobut-2-enoic acid: C(=O)C=C(O)C(=O)O
smiles_non_kekule: O=CC=C(O)C(=O)O
smiles_kekule: O=CC=C(O)C(=O)O
inchi: InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,6H,(H,7,8)
inchiKey: TZTCZHBCXDJMMC-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]=[#6](-[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#6]=[#6](-[#8])-[#6](=[#8])-[#8]
smiles_kekule: O=CC=C(O)C(=O)O
inchi: InChI=1S/C4H4O4/c5-2-1-3(6)4(7)8/h1-2,6H,(H,7,8)
inchiKey: TZTCZHBCXDJMMC-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#6]=[#6](-[#8])-[#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#6]=[#6](-[#8])-[#6](=[#8])-[#8]
N,N-dimethylpiperidin-4-amine: CN(C)C1CCNCC1
smiles_non_kekule: CN(C)C1CCNCC1
smiles_kekule: CN(C)C1CCNCC1
inchi: InChI=1S/C7H16N2/c1-9(2)7-3-5-8-6-4-7/h7-8H,3-6H2,1-2H3
inchiKey: YFJAIURZMRJPDB-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smiles_kekule: CN(C)C1CCNCC1
inchi: InChI=1S/C7H16N2/c1-9(2)7-3-5-8-6-4-7/h7-8H,3-6H2,1-2H3
inchiKey: YFJAIURZMRJPDB-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
1-(pyridin-2-yl)piperazine: N1CCN(c2ccccn2)CC1
smiles_non_kekule: c1ccc(N2CCNCC2)nc1
smiles_kekule: C1=CC=C(N2CCNCC2)N=C1
inchi: InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2
inchiKey: GZRKXKUVVPSREJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-1
smiles_kekule: C1=CC=C(N2CCNCC2)N=C1
inchi: InChI=1S/C9H13N3/c1-2-4-11-9(3-1)12-7-5-10-6-8-12/h1-4,10H,5-8H2
inchiKey: GZRKXKUVVPSREJ-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7](-[#6]2:[#6]:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-1
problem_type: 15/25 (loop 0/0)
[15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo [15:19:53] WARNING: Proton(s) added/removed; Omitted undefined stereo [15:19:53] WARNING: Omitted undefined stereo
Problem Template: _problem_essential_vitamins
Write structure of essential vitamins molecules.
Answer:
structure of essential vitamins molecules:
vitamin A: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
vitamin C: C(C(C1C(=C(C(=O)O1)O)O)O)O
vitamin D: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
vitamin E: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
vitamin K: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
thiamine: OCCC1=C(C)[N+](CC2=CN=C(C)N=C2N)=CS1
riboflavin: OC[C@H](O)[C@H](O)[C@H](O)CN(C(C=C1C)=C(C=C1C)N=C2C(N3)=O)C2=NC3=O
niacin: C1=CC(=CN=C1)C(=O)O
pantothenic acid: CC(C)(CO)C(C(=O)NCCC(=O)O)O
biotin: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
b6: CC1=NC=C(C(=C1O)CO)CO
b12: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
folate: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Solution:
structure of essential vitamins molecules:
vitamin A: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
smiles_non_kekule: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
smiles_kekule: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
inchi: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3
inchiKey: FPIPGXGPPPQFEQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6](-[#6](-[#6]-[#6]-[#6]-1)(-[#6])-[#6])-[#6]=[#6]-[#6](=[#6]-[#6]=[#6]-[#6](=[#6]-[#6]-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6](-[#6](-[#6]-[#6]-[#6]-1)(-[#6])-[#6])-[#6]=[#6]-[#6](=[#6]-[#6]=[#6]-[#6](=[#6]-[#6]-[#8])-[#6])-[#6]
smiles_kekule: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
inchi: InChI=1S/C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3
inchiKey: FPIPGXGPPPQFEQ-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6](-[#6](-[#6]-[#6]-[#6]-1)(-[#6])-[#6])-[#6]=[#6]-[#6](=[#6]-[#6]=[#6]-[#6](=[#6]-[#6]-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6](-[#6](-[#6]-[#6]-[#6]-1)(-[#6])-[#6])-[#6]=[#6]-[#6](=[#6]-[#6]=[#6]-[#6](=[#6]-[#6]-[#8])-[#6])-[#6]
vitamin C: C(C(C1C(=C(C(=O)O1)O)O)O)O
smiles_non_kekule: O=C1OC(C(O)CO)C(O)=C1O
smiles_kekule: O=C1OC(C(O)CO)C(O)=C1O
inchi: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
inchiKey: CIWBSHSKHKDKBQ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6]1-[#6](=[#6](-[#6](=[#8])-[#8]-1)-[#8])-[#8])-[#8])-[#8]
smarts_isomeric: [#6](-[#6](-[#6]1-[#6](=[#6](-[#6](=[#8])-[#8]-1)-[#8])-[#8])-[#8])-[#8]
smiles_kekule: O=C1OC(C(O)CO)C(O)=C1O
inchi: InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2
inchiKey: CIWBSHSKHKDKBQ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6]1-[#6](=[#6](-[#6](=[#8])-[#8]-1)-[#8])-[#8])-[#8])-[#8]
smarts_isomeric: [#6](-[#6](-[#6]1-[#6](=[#6](-[#6](=[#8])-[#8]-1)-[#8])-[#8])-[#8])-[#8]
vitamin D: CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
smiles_non_kekule: C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
smiles_kekule: C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
inchi: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3
inchiKey: QYSXJUFSXHHAJI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]-[#6]-2=[#6]-[#6]=[#6]1-[#6]-[#6](-[#6]-[#6]-[#6]-1=[#6])-[#8])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]-[#6]-2=[#6]-[#6]=[#6]1-[#6]-[#6](-[#6]-[#6]-[#6]-1=[#6])-[#8])-[#6]
smiles_kekule: C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C
inchi: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3
inchiKey: QYSXJUFSXHHAJI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]-[#6]-2=[#6]-[#6]=[#6]1-[#6]-[#6](-[#6]-[#6]-[#6]-1=[#6])-[#8])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]-[#6]-2=[#6]-[#6]=[#6]1-[#6]-[#6](-[#6]-[#6]-[#6]-1=[#6])-[#8])-[#6]
vitamin E: CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C
smiles_non_kekule: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
smiles_kekule: CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O
inchi: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
inchiKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](:[#6]2:[#6](-[#6]-[#6]-[#6](-[#8]-2)(-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]):[#6](:[#6]:1-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6](:[#6]2:[#6](-[#6]-[#6]-[#6](-[#8]-2)(-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]):[#6](:[#6]:1-[#8])-[#6])-[#6]
smiles_kekule: CC1=C(C)C2=C(CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2)C(C)=C1O
inchi: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3
inchiKey: GVJHHUAWPYXKBD-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6](:[#6]2:[#6](-[#6]-[#6]-[#6](-[#8]-2)(-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]):[#6](:[#6]:1-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6](:[#6]2:[#6](-[#6]-[#6]-[#6](-[#8]-2)(-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]):[#6](:[#6]:1-[#8])-[#6])-[#6]
vitamin K: CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
smiles_non_kekule: CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C
smiles_kekule: CC(=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O)CCCC(C)CCCC(C)CCCC(C)C
inchi: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
inchiKey: MBWXNTAXLNYFJB-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6](-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6](-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CC(=CCC1=C(C)C(=O)C2=CC=CC=C2C1=O)CCCC(C)CCCC(C)CCCC(C)C
inchi: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3
inchiKey: MBWXNTAXLNYFJB-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6](-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6](-[#6](=[#8])-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1=[#8])-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]-[#6]-[#6]-[#6](-[#6])-[#6]
thiamine: OCCC1=C(C)[N+](CC2=CN=C(C)N=C2N)=CS1
smiles_non_kekule: Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
smiles_kekule: CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N)=N1
inchi: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
inchiKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]1:[#6](-[#6]):[#7+](-[#6]-[#6]2:[#6]:[#7]:[#6](-[#6]):[#7]:[#6]:2-[#7]):[#6]:[#16]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]1:[#6](-[#6]):[#7+](-[#6]-[#6]2:[#6]:[#7]:[#6](-[#6]):[#7]:[#6]:2-[#7]):[#6]:[#16]:1
smiles_kekule: CC1=NC=C(C[N+]2=CSC(CCO)=C2C)C(N)=N1
inchi: InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1
inchiKey: JZRWCGZRTZMZEH-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]1:[#6](-[#6]):[#7+](-[#6]-[#6]2:[#6]:[#7]:[#6](-[#6]):[#7]:[#6]:2-[#7]):[#6]:[#16]:1
smarts_isomeric: [#8]-[#6]-[#6]-[#6]1:[#6](-[#6]):[#7+](-[#6]-[#6]2:[#6]:[#7]:[#6](-[#6]):[#7]:[#6]:2-[#7]):[#6]:[#16]:1
riboflavin: OC[C@H](O)[C@H](O)[C@H](O)CN(C(C=C1C)=C(C=C1C)N=C2C(N3)=O)C2=NC3=O
smiles_non_kekule: Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
smiles_kekule: CC1=C(C)C=C2C(=C1)N=C1C(=NC(=O)NC1=O)N2C[C@@H](O)[C@@H](O)[C@@H](O)CO
inchi: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1
inchiKey: AUNGANRZJHBGPY-MBNYWOFBSA-N
smarts: [#8]-[#6]-[#6H](-[#8])-[#6H](-[#8])-[#6H](-[#8])-[#6]-[#7]1:[#6]2:[#6]:[#6](-[#6]):[#6](:[#6]:[#6]:2:[#7]:[#6]2:[#6](:[#7H]:[#6](:[#7]:[#6]:1-2)=[#8])=[#8])-[#6]
smarts_isomeric: [#8]-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#7]1:[#6]2:[#6]:[#6](-[#6]):[#6](:[#6]:[#6]:2:[#7]:[#6]2:[#6](:[#7H]:[#6](:[#7]:[#6]:1-2)=[#8])=[#8])-[#6]
smiles_kekule: CC1=C(C)C=C2C(=C1)N=C1C(=NC(=O)NC1=O)N2C[C@@H](O)[C@@H](O)[C@@H](O)CO
inchi: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m1/s1
inchiKey: AUNGANRZJHBGPY-MBNYWOFBSA-N
smarts: [#8]-[#6]-[#6H](-[#8])-[#6H](-[#8])-[#6H](-[#8])-[#6]-[#7]1:[#6]2:[#6]:[#6](-[#6]):[#6](:[#6]:[#6]:2:[#7]:[#6]2:[#6](:[#7H]:[#6](:[#7]:[#6]:1-2)=[#8])=[#8])-[#6]
smarts_isomeric: [#8]-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#7]1:[#6]2:[#6]:[#6](-[#6]):[#6](:[#6]:[#6]:2:[#7]:[#6]2:[#6](:[#7H]:[#6](:[#7]:[#6]:1-2)=[#8])=[#8])-[#6]
niacin: C1=CC(=CN=C1)C(=O)O
smiles_non_kekule: O=C(O)c1cccnc1
smiles_kekule: O=C(O)C1=CN=CC=C1
inchi: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
inchiKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#7]:[#6]:1)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#7]:[#6]:1)-[#6](=[#8])-[#8]
smiles_kekule: O=C(O)C1=CN=CC=C1
inchi: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
inchiKey: PVNIIMVLHYAWGP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#7]:[#6]:1)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#7]:[#6]:1)-[#6](=[#8])-[#8]
pantothenic acid: CC(C)(CO)C(C(=O)NCCC(=O)O)O
smiles_non_kekule: CC(C)(CO)C(O)C(=O)NCCC(=O)O
smiles_kekule: CC(C)(CO)C(O)C(=O)NCCC(=O)O
inchi: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
inchiKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#8])-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6](=[#8])-[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#8])-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6](=[#8])-[#8])-[#8]
smiles_kekule: CC(C)(CO)C(O)C(=O)NCCC(=O)O
inchi: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)
inchiKey: GHOKWGTUZJEAQD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#8])-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6](=[#8])-[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#8])-[#6](-[#6](=[#8])-[#7]-[#6]-[#6]-[#6](=[#8])-[#8])-[#8]
biotin: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
smiles_non_kekule: O=C(O)CCCCC1SCC2NC(=O)NC21
smiles_kekule: O=C(O)CCCCC1SCC2NC(=O)NC21
inchi: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)
inchiKey: YBJHBAHKTGYVGT-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6](-[#6](-[#16]-1)-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#7]-2
smarts_isomeric: [#6]1-[#6]2-[#6](-[#6](-[#16]-1)-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#7]-2
smiles_kekule: O=C(O)CCCCC1SCC2NC(=O)NC21
inchi: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)
inchiKey: YBJHBAHKTGYVGT-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6](-[#6](-[#16]-1)-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#7]-2
smarts_isomeric: [#6]1-[#6]2-[#6](-[#6](-[#16]-1)-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8])-[#7]-[#6](=[#8])-[#7]-2
b6: CC1=NC=C(C(=C1O)CO)CO
smiles_non_kekule: Cc1ncc(CO)c(CO)c1O
smiles_kekule: CC1=NC=C(CO)C(CO)=C1O
inchi: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
inchiKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6](:[#6](:[#6]:1-[#8])-[#6]-[#8])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6](:[#6](:[#6]:1-[#8])-[#6]-[#8])-[#6]-[#8]
smiles_kekule: CC1=NC=C(CO)C(CO)=C1O
inchi: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
inchiKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6](:[#6](:[#6]:1-[#8])-[#6]-[#8])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6](:[#6](:[#6]:1-[#8])-[#6]-[#8])-[#6]-[#8]
b12: CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=C(C7=NC(=CC8=NC(=C(C4=N5)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C)[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
smiles_non_kekule: CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O
smiles_kekule: CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(N6C=NC7=C6C=C(C)C(C)=C7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O
inchi: InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-1
inchiKey: RHYVGCKRBKDRDX-UHFFFAOYSA-M
smarts: [#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#6]):[#7](:[#6]:[#7]:2)-[#6]1-[#6](-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#8]-[#15](=[#8])(-[#8])-[#8]-[#6](-[#6])-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]1(-[#6](-[#6]2-[#6]3(-[#6](-[#6](-[#6](=[#6](-[#6]4=[#7]-[#6](=[#6]-[#6]5=[#7]-[#6](=[#6](-[#6]-1=[#7]-2)-[#6])-[#6](-[#6]-5(-[#6])-[#6])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6](-[#6]-4(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6])-[#7-]-3)-[#6]-[#6]-[#6](=[#8])-[#7])(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#6]):[#7](:[#6]:[#7]:2)-[#6]1-[#6](-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#8]-[#15](=[#8])(-[#8])-[#8]-[#6](-[#6])-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]1(-[#6](-[#6]2-[#6]3(-[#6](-[#6](-[#6](=[#6](-[#6]4=[#7]-[#6](=[#6]-[#6]5=[#7]-[#6](=[#6](-[#6]-1=[#7]-2)-[#6])-[#6](-[#6]-5(-[#6])-[#6])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6](-[#6]-4(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6])-[#7-]-3)-[#6]-[#6]-[#6](=[#8])-[#7])(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#8]
smiles_kekule: CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(N6C=NC7=C6C=C(C)C(C)=C7)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O
inchi: InChI=1S/C62H90N13O14P/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86)/p-1
inchiKey: RHYVGCKRBKDRDX-UHFFFAOYSA-M
smarts: [#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#6]):[#7](:[#6]:[#7]:2)-[#6]1-[#6](-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#8]-[#15](=[#8])(-[#8])-[#8]-[#6](-[#6])-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]1(-[#6](-[#6]2-[#6]3(-[#6](-[#6](-[#6](=[#6](-[#6]4=[#7]-[#6](=[#6]-[#6]5=[#7]-[#6](=[#6](-[#6]-1=[#7]-2)-[#6])-[#6](-[#6]-5(-[#6])-[#6])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6](-[#6]-4(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6])-[#7-]-3)-[#6]-[#6]-[#6](=[#8])-[#7])(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1-[#6]):[#7](:[#6]:[#7]:2)-[#6]1-[#6](-[#6](-[#6](-[#8]-1)-[#6]-[#8])-[#8]-[#15](=[#8])(-[#8])-[#8]-[#6](-[#6])-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]1(-[#6](-[#6]2-[#6]3(-[#6](-[#6](-[#6](=[#6](-[#6]4=[#7]-[#6](=[#6]-[#6]5=[#7]-[#6](=[#6](-[#6]-1=[#7]-2)-[#6])-[#6](-[#6]-5(-[#6])-[#6])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6](-[#6]-4(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6]-[#6]-[#6](=[#8])-[#7])-[#6])-[#7-]-3)-[#6]-[#6]-[#6](=[#8])-[#7])(-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#6]-[#6](=[#8])-[#7])-[#6])-[#8]
folate: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
smiles_non_kekule: Nc1nc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc2c(=O)[nH]1
smiles_kekule: NC1=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C2C(=O)N1
inchi: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
inchiKey: OVBPIULPVIDEAO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#7]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#7]:1):[#6](=[#8]):[#7H]:[#6](:[#7]:2)-[#7]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#7]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#7]:1):[#6](=[#8]):[#7H]:[#6](:[#7]:2)-[#7]
smiles_kekule: NC1=NC2=NC=C(CNC3=CC=C(C(=O)NC(CCC(=O)O)C(=O)O)C=C3)N=C2C(=O)N1
inchi: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)
inchiKey: OVBPIULPVIDEAO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#7]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#7]:1):[#6](=[#8]):[#7H]:[#6](:[#7]:2)-[#7]
smarts_isomeric: [#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#7]-[#6](-[#6]-[#6]-[#6](=[#8])-[#8])-[#6](=[#8])-[#8])-[#7]-[#6]-[#6]1:[#6]:[#7]:[#6]2:[#6](:[#7]:1):[#6](=[#8]):[#7H]:[#6](:[#7]:2)-[#7]
problem_type: 16/25 (loop 0/0)
[15:19:56] WARNING: Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Charges were rearranged; Accepted unusual valence(s): N(2) [15:19:56] WARNING: Charges were rearranged [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): O(1); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(2); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N+1(2) [15:19:56] WARNING: Accepted unusual valence(s): Si(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): S(3) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3); N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3); N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): N(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): N+1(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Charges were rearranged; Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): N+1(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): P(2) [15:19:56] WARNING: Accepted unusual valence(s): P(4) [15:19:56] WARNING: Accepted unusual valence(s): P(4) [15:19:56] WARNING: Accepted unusual valence(s): P(4) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Charges were rearranged; Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): Se(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): O(1) [15:19:56] WARNING: Accepted unusual valence(s): Si(3) [15:19:56] WARNING: Accepted unusual valence(s): Si(2) [15:19:56] WARNING: Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3); Omitted undefined stereo [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): S(5) [15:19:56] WARNING: Accepted unusual valence(s): S(5) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): S(5) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): S(1) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(1) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): S(5) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(3) [15:19:56] WARNING: Accepted unusual valence(s): C(2) [15:19:56] WARNING: Accepted unusual valence(s): N(2) [15:19:56] WARNING: Accepted unusual valence(s): C(3)
Problem Template: _problem_iupac_blue_book_common_functional_groups
Write structure of iupac blue book common functional groups molecules.
Answer:
structure of iupac blue book common functional groups molecules:
acetamido: O=C(N)C
acetoacetyl: O=C(C)CC(=O)O
acetyl: C(C)=O
acryloyl: C=CC(C)=O
alanyl: N[CH](C)C(C)=O
beta-alanyl: NCCC(C)=O
allyl: [CH2]C=C
allylidene: [CH]C=C
amidino: NC=N
amino: N
amyl: [CH2]CCCC
anilino: NC1=CC=CC=C1
anisidino: NC1=CC=C(OC)C=C1
anthranoyl: NC1=CC=CC=C1[C](C)=O
arsino: [AsH3]
azelaoyl: O=CCCCCCCCC=O
azido: [N]=[N+]=[N-]
azo: C/N=N/C
azoxy: C/N=[N+]([O-])/C
benzal: [CH]C1=CC=CC=C1
benzamido: O=C(N)C1=CC=CC=C1
benzhydrol: OC(C1=CC=CC=C1)C2=CC=CC=C2
benzoxy: [O]CC1=CC=CC=C1
benzoyl: O=[C]C1=CC=CC=C1
benzyl: [CH2]C1=CC=CC=C1
benzylidene: [CH]C1=CC=CC=C1
benzylidyne: [C]C1=CC=CC=C1
biphenylyl: C1(C2=CC=CC=C2)=CC=CC=[C]1
biphenylene: C12=C3C=CC=CC3=C1C=CC=C2
butoxy: [O]CCCC
sec-butoxy: [O]C(C)CC
tert-butoxy: [O]C(C)(C)C
butyl: [CH2]CCC
sec-butyl: CC[CH]C
tert-butyl: C[C](C)C
butyryl: O=[C]CCC
caproyl: CCCCC[C]=O
capryl: CCCCCCCC
capryloyl: CCCCCCC[C]=O
carbamido: C(=O)(N)N
carbamoyl: N[C]=O
carbamyl: N[C]=O
carbazoyl: NN[C]=O
carbethoxy: O=[C]OCC
carbonyl: [CH]=O
carboxy: O=[C]O
cetyl: [CH2]CCCCCCCCCCCCCCC
chloroformyl: O=[C]Cl
cinnamoyl: O=[C]C=CC1=CC=CC=C1
cinnamyl: [CH2]C=CC1=CC=CC=C1
cinnamylidene: [CH]C=CC1=CC=CC=C1
cresyl: OC1=CC=C(C)C=C1
crotonoyl: C/C=C/[C]=O
crotyl: [CH2]/C=C/C
cyanamido: [NH]C#N
cyanato: [O]C#N
cyano: [C]#N
decanedioyl: O=[C]CCCCCCCC[C]=O
decanoyl: CCCCCCCCC[C]=O
diazo: [N+]=[N-]
diazoamino: N=NN
disilanyl: [SiH2][SiH3]
disiloxanyloxy: [O][SiH2]O[SiH3]
disulfinyl: O=[S]S=O
dithio: [S]S
enanthoyl: CCCCCC[C]=O
epoxy: [O]
ethenyl: [CH]=C
ethynyl: [C]#C
ethoxy: [O]CC
ethyl: [CH2]C
ethylene: C=C
ethylidene: [CH]C
ethylthio: [S]CC
formamido: O=C[NH]
formyl: [CH]=O
furmaroyl: O=CO
furfuryl: [CH2]C1=CC=CO1
furfurylidene: [CH]C1=CC=CO1
glutamoyl: N[C@@H](CC[C]=O)[C]=O
glutaryl: O=[C]CCC[C]=O
glycylamino: [NH]C(CN)=O
glycoloyl: OC[C]=O
glycyl: NC[C]=O
glyoxyoyl: O=[C]C=O
guanidino: [NH]C(N)=N
guanyl: N=[C]N
heptadecanoyl: CCCCCCCCCCCCCCCC[C]=O
heptanamido: CCCCCCC([NH])=O
heptanoyl: CCCCCC[C]=O.CCCCCCC([NH])=O
hexadecanoyl: CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O.CCCCCCC([NH])=O
hexamethylene: CCCCCC
hexanedioyl: O=[C]CCCC[C]=O
hippuryl: [CH2]CNC(C1=CC=CC=C1)=O
hydrazino: N[NH]
hydrazo: NN
hydrocinnamoyl: O=[C]CCC1=CC=CC=C1
hydroperoxy: [O]O
hydroxyamino: [NH]O
imino: [NH]
iodoso: I=O
iodyl: O=I=O
isoamyl: [CH2]CC(C)C
isobutenyl: [CH]=C(C)C
isobutoxy: [O]CC(C)C
isobutyl: [CH2]C(C)C
isobutylidene: [CH]C(C)C
isobutyryl: O=[C]C(C)C
isocyanato: [N]=C=O
isocyano: [N+]#[C-]
isohexyl: [CH2]CCC(C)C
isoleucyl: N[C@@H]([C@@H](C)CC)[C]=O
isonitroso: [N]O
isopentyl: [CH2]CC(C)C
isopentylidene: [CH]CC(C)C
isopropenyl: C=[C]C
isopropoxy: [O]C(C)C
isopropyl: C[CH]C
isopropylidene: C[C]C
isothiocynato: N=C=S
isovaleryl: O=[C]CC(C)C
lactoyl: OC(C)[C]=O
lauroyl: CCCCCCCCCCC[C]=O
lauryl: [CH2]CCCCCCCCCCC
leucyl: N[C@@H](CC(C)C)[C]=O
levulinoyl: O=C(C)CC[C]=O
malonyl: O=[C]C[C]=O
mandeloyl: OC(C1=CC=CC=C1)[C]=O
mercapto: [SH]
mesityl: CC1=CC(C)=CC(C)=[C]1
methacryloyl: CC([C]=O)=C
methallyl: [CH2]C(C)=C
methionyl: N[C@@H](CCSC)[C]=O
methoxy: [O]C
methyl: [CH3]
methylene: [CH2]
methylthio: [S]C
myristoyl: CCCCCCCCCCCCC[C]=O
myristyl: [CH2]CCCCCCCCCCCCC
naphthyl: C12=CC=C[C]=C1C=CC=C2
naphthylene: C12=CC=CC=C1C=CC=C2
neopentyl: [CH2]C(C)(C)C
nitramino: [NH][N+]([O-])=O
nitro: O=[N+][O-]
nitrosamino: [NH]N=O
nitroso: [N]=O
nonanoyl: CCCCCCCC[C]=O
oleoyl: CCCCCCCC/C=C\CCCCCCC[C]=O
oxalyl: O=[C]C=O
oxo: [O]
palmitoyl: CCCCCCCCCCCCCCC[C]=O
pentamethylene: O=C1C(C=C)[C@@]2([H])SCCN12
pentyl: [CH2]CCCC
tert-pentyl: CC[C](C)C
phenacyl: [CH2]C(C1=CC=CC=C1)=O
phenacylidene: [CH]C(C1=CC=CC=C1)=O
phenethyl: [CH2]CC1=CC=CC=C1
phenoxy: [O]C1=CC=CC=C1
phenyl: [C]1=CC=CC=C1
phenylene: C1=C[C]=CC=[C]1
phosphino: [PH2]
phosphinyl: [PH2]=O
phospho: O=[P](O)O
phosphono: O=[P](O)O
phthaloyl: O=[C]C1=CC=CC=C1[C]=O
picryl: [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=[C]1)=O
pimeloyl: O=[C]CCCCC[C]=O
piperidino: [N]1CCCCC1
pivaloyl: CC(C)(C)[C]=O
prenyl: [CH2]/C=C(C)\C
propargyl: [CH2]C#C
1-propenyl: [CH]=CC
2-propenyl: [CH2]C=C
propionyl: O=[C]CC
propoxy: [O]CCC
propyl: [CH2]CC
propylidene: [CH]CC
pyrryl: N1[C]=CC=C1
salicyloyl: OC1=CC=CC=C1[C]=O
selenyl: [SeH]
seryl: N[C@@H](CO)[C]=O
siloxy: [O][SiH3]
silyl: [SiH3]
silyene: [SiH2]
sorboyl: CC=CC=CC(O)=O
stearoyl: CCCCCCCCCCCCCCCCC[C]=O
stearyl: [CH2]CCCCCCCCCCCCCCCCC
styryl: [CH]=CC1=CC=CC=C1
suberoyl: O=[C]CCCCCC[C]=O
succinyl: O=[C]CC[C]=O
sulfamino: [NH]S(=O)(O)=O
sulfamoyl: O=[S](N)=O
sulfanilyl: O=[S](C1=CC=C(N)C=C1)=O
sulfeno: [S]O
sulfhydryl: [SH]
sulfinyl: S=O
sulfo: O=[S](O)=O
sulfonyl: O=S=O
terephthaloyl: O=[C]C1=CC=C([C]=O)C=C1
tetramethylene: CCCC
thienyl: [C]1=CC=CS1
thiocarbonyl: [CH]=S
thiocarboxy: S=[C]O
thiocyanato: [S]C#N
thionyl: S=O
threonyl: N[C@@H]([C@H](O)C)[C]=O
toluidino: [NH]C1=CC=C(C)C=C1
toluoyl: CC1=CC=C([C]=O)C=C1
tolyl: CC1=CC=[C]C=C1
alpha-tolyl: [C]C1=CC=CC=C1
tolylene: [CH]C1=CC=CC=C1
tosyl: O=[S](C1=CC=C(C)C=C1)=O
triazano: [NH]N[NH]
trimethylene: CCC
trityl: [C](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
valeryl: O=[C]CCCC
valyl: N[C@@H](C(C)C)[C]=O
vinyl: [CH]=C
vinylidene: [C]=C
xylidino: [NH]C1=CC=C(C)C=C1C
xylyl: CC1=CC=[C]C(C)=C1
xylylene: NCC1=CC=CC(CN)=C1
Solution:
structure of iupac blue book common functional groups molecules:
acetamido: O=C(N)C
smiles_non_kekule: CC(N)=O
smiles_kekule: CC(N)=O
inchi: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
inchiKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7])-[#6]
smarts_isomeric: [#8]=[#6](-[#7])-[#6]
smiles_kekule: CC(N)=O
inchi: InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
inchiKey: DLFVBJFMPXGRIB-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7])-[#6]
smarts_isomeric: [#8]=[#6](-[#7])-[#6]
acetoacetyl: O=C(C)CC(=O)O
smiles_non_kekule: CC(=O)CC(=O)O
smiles_kekule: CC(=O)CC(=O)O
inchi: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
inchiKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]-[#6](=[#8])-[#8]
smiles_kekule: CC(=O)CC(=O)O
inchi: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
inchiKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]-[#6](=[#8])-[#8]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]-[#6](=[#8])-[#8]
acetyl: C(C)=O
smiles_non_kekule: CC=O
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#8]
smarts_isomeric: [#6](-[#6])=[#8]
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6](-[#6])=[#8]
smarts_isomeric: [#6](-[#6])=[#8]
acryloyl: C=CC(C)=O
smiles_non_kekule: C=CC(C)=O
smiles_kekule: C=CC(C)=O
inchi: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
inchiKey: FUSUHKVFWTUUBE-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]=[#6]-[#6](-[#6])=[#8]
smiles_kekule: C=CC(C)=O
inchi: InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
inchiKey: FUSUHKVFWTUUBE-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]=[#6]-[#6](-[#6])=[#8]
alanyl: N[CH](C)C(C)=O
smiles_non_kekule: CC(=O)C(C)N
smiles_kekule: CC(=O)C(C)N
inchi: InChI=1S/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3
inchiKey: OLYWGXUJESDUAC-UHFFFAOYSA-N
smarts: [#7]-[#6H](-[#6])-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6H](-[#6])-[#6](-[#6])=[#8]
smiles_kekule: CC(=O)C(C)N
inchi: InChI=1S/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3
inchiKey: OLYWGXUJESDUAC-UHFFFAOYSA-N
smarts: [#7]-[#6H](-[#6])-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6H](-[#6])-[#6](-[#6])=[#8]
beta-alanyl: NCCC(C)=O
smiles_non_kekule: CC(=O)CCN
smiles_kekule: CC(=O)CCN
inchi: InChI=1S/C4H9NO/c1-4(6)2-3-5/h2-3,5H2,1H3
inchiKey: SUVYXKDAVYFUMG-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#6](-[#6])=[#8]
smiles_kekule: CC(=O)CCN
inchi: InChI=1S/C4H9NO/c1-4(6)2-3-5/h2-3,5H2,1H3
inchiKey: SUVYXKDAVYFUMG-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6]-[#6]-[#6](-[#6])=[#8]
allyl: [CH2]C=C
smiles_non_kekule: [CH2]C=C
smiles_kekule: [CH2]C=C
inchi: InChI=1S/C3H5/c1-3-2/h3H,1-2H2
inchiKey: RMRFFCXPLWYOOY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]
smarts_isomeric: [#6H2]-[#6]=[#6]
smiles_kekule: [CH2]C=C
inchi: InChI=1S/C3H5/c1-3-2/h3H,1-2H2
inchiKey: RMRFFCXPLWYOOY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]
smarts_isomeric: [#6H2]-[#6]=[#6]
allylidene: [CH]C=C
smiles_non_kekule: [CH]C=C
smiles_kekule: [CH]C=C
inchi: InChI=1S/C3H4/c1-3-2/h1,3H,2H2
inchiKey: OQOPKWGTWCVGHN-UHFFFAOYSA-N
smarts: [#6H]-[#6]=[#6]
smarts_isomeric: [#6H]-[#6]=[#6]
smiles_kekule: [CH]C=C
inchi: InChI=1S/C3H4/c1-3-2/h1,3H,2H2
inchiKey: OQOPKWGTWCVGHN-UHFFFAOYSA-N
smarts: [#6H]-[#6]=[#6]
smarts_isomeric: [#6H]-[#6]=[#6]
amidino: NC=N
smiles_non_kekule: N=CN
smiles_kekule: N=CN
inchi: InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
inchiKey: PNKUSGQVOMIXLU-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#7]
smarts_isomeric: [#7]-[#6]=[#7]
smiles_kekule: N=CN
inchi: InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)
inchiKey: PNKUSGQVOMIXLU-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#7]
smarts_isomeric: [#7]-[#6]=[#7]
amino: N
smiles_non_kekule: N
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
amyl: [CH2]CCCC
smiles_non_kekule: [CH2]CCCC
smiles_kekule: [CH2]CCCC
inchi: InChI=1S/C5H11/c1-3-5-4-2/h1,3-5H2,2H3
inchiKey: BFKVXNPJXXJUGQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCC
inchi: InChI=1S/C5H11/c1-3-5-4-2/h1,3-5H2,2H3
inchiKey: BFKVXNPJXXJUGQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]
anilino: NC1=CC=CC=C1
smiles_non_kekule: Nc1ccccc1
smiles_kekule: NC1=CC=CC=C1
inchi: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
inchiKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC1=CC=CC=C1
inchi: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
inchiKey: PAYRUJLWNCNPSJ-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
anisidino: NC1=CC=C(OC)C=C1
smiles_non_kekule: COc1ccc(N)cc1
smiles_kekule: COC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
inchiKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: COC1=CC=C(N)C=C1
inchi: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
inchiKey: BHAAPTBBJKJZER-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
anthranoyl: NC1=CC=CC=C1[C](C)=O
smiles_non_kekule: CC(=O)c1ccccc1N
smiles_kekule: CC(=O)C1=CC=CC=C1N
inchi: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
inchiKey: GTDQGKWDWVUKTI-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#6])=[#8]
smiles_kekule: CC(=O)C1=CC=CC=C1N
inchi: InChI=1S/C8H9NO/c1-6(10)7-4-2-3-5-8(7)9/h2-5H,9H2,1H3
inchiKey: GTDQGKWDWVUKTI-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#6])=[#8]
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](-[#6])=[#8]
arsino: [AsH3]
smiles_non_kekule: [AsH3]
smiles_kekule: [AsH3]
inchi: InChI=1S/AsH3/h1H3
inchiKey: RBFQJDQYXXHULB-UHFFFAOYSA-N
smarts: [AsH3]
smarts_isomeric: [AsH3]
smiles_kekule: [AsH3]
inchi: InChI=1S/AsH3/h1H3
inchiKey: RBFQJDQYXXHULB-UHFFFAOYSA-N
smarts: [AsH3]
smarts_isomeric: [AsH3]
azelaoyl: O=CCCCCCCCC=O
smiles_non_kekule: O=CCCCCCCCC=O
smiles_kekule: O=CCCCCCCCC=O
inchi: InChI=1S/C9H16O2/c10-8-6-4-2-1-3-5-7-9-11/h8-9H,1-7H2
inchiKey: LEMKWEBKVMWZDU-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=CCCCCCCCC=O
inchi: InChI=1S/C9H16O2/c10-8-6-4-2-1-3-5-7-9-11/h8-9H,1-7H2
inchiKey: LEMKWEBKVMWZDU-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
azido: [N]=[N+]=[N-]
smiles_non_kekule: [N]=[N+]=[N-]
smiles_kekule: [N]=[N+]=[N-]
inchi: InChI=1S/N3/c1-3-2
inchiKey: DUAJIKVIRGATIW-UHFFFAOYSA-N
smarts: [#7]=[#7+]=[#7-]
smarts_isomeric: [#7]=[#7+]=[#7-]
smiles_kekule: [N]=[N+]=[N-]
inchi: InChI=1S/N3/c1-3-2
inchiKey: DUAJIKVIRGATIW-UHFFFAOYSA-N
smarts: [#7]=[#7+]=[#7-]
smarts_isomeric: [#7]=[#7+]=[#7-]
azo: C/N=N/C
smiles_non_kekule: C/N=N/C
smiles_kekule: C/N=N/C
inchi: InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+
inchiKey: JCCAVOLDXDEODY-ONEGZZNKSA-N
smarts: [#6]-[#7]=[#7]-[#6]
smarts_isomeric: [#6]/[#7]=[#7]/[#6]
smiles_kekule: C/N=N/C
inchi: InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+
inchiKey: JCCAVOLDXDEODY-ONEGZZNKSA-N
smarts: [#6]-[#7]=[#7]-[#6]
smarts_isomeric: [#6]/[#7]=[#7]/[#6]
azoxy: C/N=[N+]([O-])/C
smiles_non_kekule: C/N=[N+](/C)[O-]
smiles_kekule: C/N=[N+](/C)[O-]
inchi: InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3/b4-3-
inchiKey: DGAKHGXRMXWHBX-ARJAWSKDSA-N
smarts: [#6]-[#7]=[#7+](-[#8-])-[#6]
smarts_isomeric: [#6]/[#7]=[#7+](\[#8-])-[#6]
smiles_kekule: C/N=[N+](/C)[O-]
inchi: InChI=1S/C2H6N2O/c1-3-4(2)5/h1-2H3/b4-3-
inchiKey: DGAKHGXRMXWHBX-ARJAWSKDSA-N
smarts: [#6]-[#7]=[#7+](-[#8-])-[#6]
smarts_isomeric: [#6]/[#7]=[#7+](\[#8-])-[#6]
benzal: [CH]C1=CC=CC=C1
smiles_non_kekule: [CH]c1ccccc1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzamido: O=C(N)C1=CC=CC=C1
smiles_non_kekule: NC(=O)c1ccccc1
smiles_kekule: NC(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
inchiKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC(=O)C1=CC=CC=C1
inchi: InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
inchiKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzhydrol: OC(C1=CC=CC=C1)C2=CC=CC=C2
smiles_non_kekule: OC(c1ccccc1)c1ccccc1
smiles_kekule: OC(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
inchiKey: QILSFLSDHQAZET-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: OC(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C13H12O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-14H
inchiKey: QILSFLSDHQAZET-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzoxy: [O]CC1=CC=CC=C1
smiles_non_kekule: [O]Cc1ccccc1
smiles_kekule: [O]CC1=CC=CC=C1
inchi: InChI=1S/C7H7O/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
inchiKey: SMDGVPQREIZILS-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [O]CC1=CC=CC=C1
inchi: InChI=1S/C7H7O/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
inchiKey: SMDGVPQREIZILS-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzoyl: O=[C]C1=CC=CC=C1
smiles_non_kekule: O=[C]c1ccccc1
smiles_kekule: O=[C]C1=CC=CC=C1
inchi: InChI=1S/C7H5O/c8-6-7-4-2-1-3-5-7/h1-5H
inchiKey: LEVJVKGPFAQPOI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=[C]C1=CC=CC=C1
inchi: InChI=1S/C7H5O/c8-6-7-4-2-1-3-5-7/h1-5H
inchiKey: LEVJVKGPFAQPOI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzyl: [CH2]C1=CC=CC=C1
smiles_non_kekule: [CH2]c1ccccc1
smiles_kekule: [CH2]C1=CC=CC=C1
inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2
inchiKey: SLRMQYXOBQWXCR-UHFFFAOYSA-N
smarts: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH2]C1=CC=CC=C1
inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h2-6H,1H2
inchiKey: SLRMQYXOBQWXCR-UHFFFAOYSA-N
smarts: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzylidene: [CH]C1=CC=CC=C1
smiles_non_kekule: [CH]c1ccccc1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzylidyne: [C]C1=CC=CC=C1
smiles_non_kekule: [C]c1ccccc1
smiles_kekule: [C]C1=CC=CC=C1
inchi: InChI=1S/C7H5/c1-7-5-3-2-4-6-7/h2-6H
inchiKey: BWDKGSMUZMQRCK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]C1=CC=CC=C1
inchi: InChI=1S/C7H5/c1-7-5-3-2-4-6-7/h2-6H
inchiKey: BWDKGSMUZMQRCK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
biphenylyl: C1(C2=CC=CC=C2)=CC=CC=[C]1
smiles_non_kekule: [c]1ccccc1-c1ccccc1
smiles_kekule: [C]1=CC=CC=C1C1=CC=CC=C1
inchi: InChI=1S/C12H9/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H
inchiKey: PIGVXRKGKGOZME-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]1=CC=CC=C1C1=CC=CC=C1
inchi: InChI=1S/C12H9/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-9H
inchiKey: PIGVXRKGKGOZME-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
biphenylene: C12=C3C=CC=CC3=C1C=CC=C2
smiles_non_kekule: c1ccc2c(c1)=c1ccccc1=2
smiles_kekule: C1=CC2=C3C=CC=CC3=C2C=C1
inchi: InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
inchiKey: IFVTZJHWGZSXFD-UHFFFAOYSA-N
smarts: [#6]12=[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3=[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12=[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3=[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=C3C=CC=CC3=C2C=C1
inchi: InChI=1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H
inchiKey: IFVTZJHWGZSXFD-UHFFFAOYSA-N
smarts: [#6]12=[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3=[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12=[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3=[#6]:1:[#6]:[#6]:[#6]:[#6]:2
butoxy: [O]CCCC
smiles_non_kekule: CCCC[O]
smiles_kekule: CCCC[O]
inchi: InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3
inchiKey: QOOQLKSEGVNYLA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCC[O]
inchi: InChI=1S/C4H9O/c1-2-3-4-5/h2-4H2,1H3
inchiKey: QOOQLKSEGVNYLA-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]-[#6]
sec-butoxy: [O]C(C)CC
smiles_non_kekule: CCC(C)[O]
smiles_kekule: CCC(C)[O]
inchi: InChI=1S/C4H9O/c1-3-4(2)5/h4H,3H2,1-2H3
inchiKey: HFQYJCVJLPOROO-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]-[#6]
smiles_kekule: CCC(C)[O]
inchi: InChI=1S/C4H9O/c1-3-4(2)5/h4H,3H2,1-2H3
inchiKey: HFQYJCVJLPOROO-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]-[#6]
tert-butoxy: [O]C(C)(C)C
smiles_non_kekule: CC(C)(C)[O]
smiles_kekule: CC(C)(C)[O]
inchi: InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3
inchiKey: ZLRFPQPVXRIBCQ-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: CC(C)(C)[O]
inchi: InChI=1S/C4H9O/c1-4(2,3)5/h1-3H3
inchiKey: ZLRFPQPVXRIBCQ-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])(-[#6])-[#6]
butyl: [CH2]CCC
smiles_non_kekule: [CH2]CCC
smiles_kekule: [CH2]CCC
inchi: InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3
inchiKey: WPWHSFAFEBZWBB-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCC
inchi: InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3
inchiKey: WPWHSFAFEBZWBB-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]
sec-butyl: CC[CH]C
smiles_non_kekule: C[CH]CC
smiles_kekule: C[CH]CC
inchi: InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3
inchiKey: ULOIAOPTGWSNHU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6H]-[#6]
smarts_isomeric: [#6]-[#6]-[#6H]-[#6]
smiles_kekule: C[CH]CC
inchi: InChI=1S/C4H9/c1-3-4-2/h3H,4H2,1-2H3
inchiKey: ULOIAOPTGWSNHU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6H]-[#6]
smarts_isomeric: [#6]-[#6]-[#6H]-[#6]
tert-butyl: C[C](C)C
smiles_non_kekule: C[C](C)C
smiles_kekule: C[C](C)C
inchi: InChI=1S/C4H9/c1-4(2)3/h1-3H3
inchiKey: IIVWHGMLFGNMOW-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]
smiles_kekule: C[C](C)C
inchi: InChI=1S/C4H9/c1-4(2)3/h1-3H3
inchiKey: IIVWHGMLFGNMOW-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]
butyryl: O=[C]CCC
smiles_non_kekule: CCC[C]=O
smiles_kekule: CCC[C]=O
inchi: InChI=1S/C4H7O/c1-2-3-4-5/h2-3H2,1H3
inchiKey: PCDHSSHKDZYLLI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCC[C]=O
inchi: InChI=1S/C4H7O/c1-2-3-4-5/h2-3H2,1H3
inchiKey: PCDHSSHKDZYLLI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]
caproyl: CCCCC[C]=O
smiles_non_kekule: CCCCC[C]=O
smiles_kekule: CCCCC[C]=O
inchi: InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-5H2,1H3
inchiKey: MOMDHKVDJYHNRF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCC[C]=O
inchi: InChI=1S/C6H11O/c1-2-3-4-5-6-7/h2-5H2,1H3
inchiKey: MOMDHKVDJYHNRF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
capryl: CCCCCCCC
smiles_non_kekule: CCCCCCCC
smiles_kekule: CCCCCCCC
inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
inchiKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCCCC
inchi: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
inchiKey: TVMXDCGIABBOFY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
capryloyl: CCCCCCC[C]=O
smiles_non_kekule: CCCCCCC[C]=O
smiles_kekule: CCCCCCC[C]=O
inchi: InChI=1S/C8H15O/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
inchiKey: CPYJUVWVXLWTPP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCC[C]=O
inchi: InChI=1S/C8H15O/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3
inchiKey: CPYJUVWVXLWTPP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
carbamido: C(=O)(N)N
smiles_non_kekule: NC(N)=O
smiles_kekule: NC(N)=O
inchi: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchiKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#7])-[#7]
smarts_isomeric: [#6](=[#8])(-[#7])-[#7]
smiles_kekule: NC(N)=O
inchi: InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
inchiKey: XSQUKJJJFZCRTK-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#7])-[#7]
smarts_isomeric: [#6](=[#8])(-[#7])-[#7]
carbamoyl: N[C]=O
smiles_non_kekule: N[C]=O
smiles_kekule: N[C]=O
inchi: InChI=1S/CH2NO/c2-1-3/h(H2,2,3)
inchiKey: KKFDJZZADQONDE-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]=[#8]
smiles_kekule: N[C]=O
inchi: InChI=1S/CH2NO/c2-1-3/h(H2,2,3)
inchiKey: KKFDJZZADQONDE-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]=[#8]
carbamyl: N[C]=O
smiles_non_kekule: N[C]=O
smiles_kekule: N[C]=O
inchi: InChI=1S/CH2NO/c2-1-3/h(H2,2,3)
inchiKey: KKFDJZZADQONDE-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]=[#8]
smiles_kekule: N[C]=O
inchi: InChI=1S/CH2NO/c2-1-3/h(H2,2,3)
inchiKey: KKFDJZZADQONDE-UHFFFAOYSA-N
smarts: [#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]=[#8]
carbazoyl: NN[C]=O
smiles_non_kekule: NN[C]=O
smiles_kekule: NN[C]=O
inchi: InChI=1S/CH3N2O/c2-3-1-4/h2H2,(H,3,4)
inchiKey: ODKLAPPRSKDKFQ-UHFFFAOYSA-N
smarts: [#7]-[#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#7]-[#6]=[#8]
smiles_kekule: NN[C]=O
inchi: InChI=1S/CH3N2O/c2-3-1-4/h2H2,(H,3,4)
inchiKey: ODKLAPPRSKDKFQ-UHFFFAOYSA-N
smarts: [#7]-[#7]-[#6]=[#8]
smarts_isomeric: [#7]-[#7]-[#6]=[#8]
carbethoxy: O=[C]OCC
smiles_non_kekule: CCO[C]=O
smiles_kekule: CCO[C]=O
inchi: InChI=1S/C3H5O2/c1-2-5-3-4/h2H2,1H3
inchiKey: CHFVGNWUBCAWOL-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#8]-[#6]-[#6]
smiles_kekule: CCO[C]=O
inchi: InChI=1S/C3H5O2/c1-2-5-3-4/h2H2,1H3
inchiKey: CHFVGNWUBCAWOL-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#8]-[#6]-[#6]
carbonyl: [CH]=O
smiles_non_kekule: [CH]=O
smiles_kekule: [CH]=O
inchi: InChI=1S/CHO/c1-2/h1H
inchiKey: CFHIDWOYWUOIHU-UHFFFAOYSA-N
smarts: [#6H]=[#8]
smarts_isomeric: [#6H]=[#8]
smiles_kekule: [CH]=O
inchi: InChI=1S/CHO/c1-2/h1H
inchiKey: CFHIDWOYWUOIHU-UHFFFAOYSA-N
smarts: [#6H]=[#8]
smarts_isomeric: [#6H]=[#8]
carboxy: O=[C]O
smiles_non_kekule: O=[C]O
smiles_kekule: O=[C]O
inchi: InChI=1S/CHO2/c2-1-3/h(H,2,3)
inchiKey: ORTFAQDWJHRMNX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]
smarts_isomeric: [#8]=[#6]-[#8]
smiles_kekule: O=[C]O
inchi: InChI=1S/CHO2/c2-1-3/h(H,2,3)
inchiKey: ORTFAQDWJHRMNX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]
smarts_isomeric: [#8]=[#6]-[#8]
cetyl: [CH2]CCCCCCCCCCCCCCC
smiles_non_kekule: [CH2]CCCCCCCCCCCCCCC
smiles_kekule: [CH2]CCCCCCCCCCCCCCC
inchi: InChI=1S/C16H33/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1,3-16H2,2H3
inchiKey: VHOGADCBMMJONL-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCCCCCCCCCCCCC
inchi: InChI=1S/C16H33/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h1,3-16H2,2H3
inchiKey: VHOGADCBMMJONL-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
chloroformyl: O=[C]Cl
smiles_non_kekule: O=[C]Cl
smiles_kekule: O=[C]Cl
inchi: InChI=1S/CClO/c2-1-3
inchiKey: DDKMFOUTRRODRE-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#17]
smarts_isomeric: [#8]=[#6]-[#17]
smiles_kekule: O=[C]Cl
inchi: InChI=1S/CClO/c2-1-3
inchiKey: DDKMFOUTRRODRE-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#17]
smarts_isomeric: [#8]=[#6]-[#17]
cinnamoyl: O=[C]C=CC1=CC=CC=C1
smiles_non_kekule: O=[C]C=Cc1ccccc1
smiles_kekule: O=[C]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H7O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
inchiKey: AJSWOFGOXSEBNS-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=[C]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H7O/c10-8-4-7-9-5-2-1-3-6-9/h1-7H
inchiKey: AJSWOFGOXSEBNS-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cinnamyl: [CH2]C=CC1=CC=CC=C1
smiles_non_kekule: [CH2]C=Cc1ccccc1
smiles_kekule: [CH2]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H9/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H2
inchiKey: ICTGSQARZKHWET-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH2]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H9/c1-2-6-9-7-4-3-5-8-9/h2-8H,1H2
inchiKey: ICTGSQARZKHWET-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cinnamylidene: [CH]C=CC1=CC=CC=C1
smiles_non_kekule: [CH]C=Cc1ccccc1
smiles_kekule: [CH]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1-8H
inchiKey: DVRHENDBDQJBOA-UHFFFAOYSA-N
smarts: [#6H]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH]C=CC1=CC=CC=C1
inchi: InChI=1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1-8H
inchiKey: DVRHENDBDQJBOA-UHFFFAOYSA-N
smarts: [#6H]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cresyl: OC1=CC=C(C)C=C1
smiles_non_kekule: Cc1ccc(O)cc1
smiles_kekule: CC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(O)C=C1
inchi: InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: IWDCLRJOBJJRNH-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
crotonoyl: C/C=C/[C]=O
smiles_non_kekule: C/C=C/[C]=O
smiles_kekule: C/C=C/[C]=O
inchi: InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3/b3-2+
inchiKey: RDUWVWJVALYSPI-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6]=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6]=[#8]
smiles_kekule: C/C=C/[C]=O
inchi: InChI=1S/C4H5O/c1-2-3-4-5/h2-3H,1H3/b3-2+
inchiKey: RDUWVWJVALYSPI-NSCUHMNNSA-N
smarts: [#6]-[#6]=[#6]-[#6]=[#8]
smarts_isomeric: [#6]/[#6]=[#6]/[#6]=[#8]
crotyl: [CH2]/C=C/C
smiles_non_kekule: [CH2]/C=C/C
smiles_kekule: [CH2]/C=C/C
inchi: InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3/b4-3+
inchiKey: CRPTXKKKIGGDBX-ONEGZZNKSA-N
smarts: [#6H2]-[#6]=[#6]-[#6]
smarts_isomeric: [#6H2]/[#6]=[#6]/[#6]
smiles_kekule: [CH2]/C=C/C
inchi: InChI=1S/C4H7/c1-3-4-2/h3-4H,1H2,2H3/b4-3+
inchiKey: CRPTXKKKIGGDBX-ONEGZZNKSA-N
smarts: [#6H2]-[#6]=[#6]-[#6]
smarts_isomeric: [#6H2]/[#6]=[#6]/[#6]
cyanamido: [NH]C#N
smiles_non_kekule: N#C[NH]
smiles_kekule: N#C[NH]
inchi: InChI=1S/CHN2/c2-1-3/h2H
inchiKey: RCDKZYGELCBJTH-UHFFFAOYSA-N
smarts: [#7H]-[#6]#[#7]
smarts_isomeric: [#7H]-[#6]#[#7]
smiles_kekule: N#C[NH]
inchi: InChI=1S/CHN2/c2-1-3/h2H
inchiKey: RCDKZYGELCBJTH-UHFFFAOYSA-N
smarts: [#7H]-[#6]#[#7]
smarts_isomeric: [#7H]-[#6]#[#7]
cyanato: [O]C#N
smiles_non_kekule: N#C[O]
smiles_kekule: N#C[O]
inchi: InChI=1S/CNO/c2-1-3
inchiKey: HKKDKUMUWRTAIA-UHFFFAOYSA-N
smarts: [#8]-[#6]#[#7]
smarts_isomeric: [#8]-[#6]#[#7]
smiles_kekule: N#C[O]
inchi: InChI=1S/CNO/c2-1-3
inchiKey: HKKDKUMUWRTAIA-UHFFFAOYSA-N
smarts: [#8]-[#6]#[#7]
smarts_isomeric: [#8]-[#6]#[#7]
cyano: [C]#N
smiles_non_kekule: [C]#N
smiles_kekule: [C]#N
inchi: InChI=1S/CN/c1-2
inchiKey: JEVCWSUVFOYBFI-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
smiles_kekule: [C]#N
inchi: InChI=1S/CN/c1-2
inchiKey: JEVCWSUVFOYBFI-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
decanedioyl: O=[C]CCCCCCCC[C]=O
smiles_non_kekule: O=[C]CCCCCCCC[C]=O
smiles_kekule: O=[C]CCCCCCCC[C]=O
inchi: InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2
inchiKey: WLGBFZSBQQAXRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CCCCCCCC[C]=O
inchi: InChI=1S/C10H16O2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2
inchiKey: WLGBFZSBQQAXRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
decanoyl: CCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCC[C]=O
inchi: InChI=1S/C10H19O/c1-2-3-4-5-6-7-8-9-10-11/h2-9H2,1H3
inchiKey: WLDBKDYSWDAYMZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCC[C]=O
inchi: InChI=1S/C10H19O/c1-2-3-4-5-6-7-8-9-10-11/h2-9H2,1H3
inchiKey: WLDBKDYSWDAYMZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
diazo: [N+]=[N-]
smiles_non_kekule: [N+]=[N-]
smiles_kekule: [N+]=[N-]
inchi: InChI=1S/N2/c1-2
inchiKey: IJGRMHOSHXDMSA-UHFFFAOYSA-N
smarts: [#7+]=[#7-]
smarts_isomeric: [#7+]=[#7-]
smiles_kekule: [N+]=[N-]
inchi: InChI=1S/N2/c1-2
inchiKey: IJGRMHOSHXDMSA-UHFFFAOYSA-N
smarts: [#7+]=[#7-]
smarts_isomeric: [#7+]=[#7-]
diazoamino: N=NN
smiles_non_kekule: N=NN
smiles_kekule: N=NN
inchi: InChI=1S/H3N3/c1-3-2/h(H3,1,2)
inchiKey: AYNNSCRYTDRFCP-UHFFFAOYSA-N
smarts: [#7]=[#7]-[#7]
smarts_isomeric: [#7]=[#7]-[#7]
smiles_kekule: N=NN
inchi: InChI=1S/H3N3/c1-3-2/h(H3,1,2)
inchiKey: AYNNSCRYTDRFCP-UHFFFAOYSA-N
smarts: [#7]=[#7]-[#7]
smarts_isomeric: [#7]=[#7]-[#7]
disilanyl: [SiH2][SiH3]
smiles_non_kekule: [SiH2][SiH3]
smiles_kekule: [SiH2][SiH3]
inchi: InChI=1S/H5Si2/c1-2/h1H2,2H3
inchiKey: PDULIKUVYCXPGX-UHFFFAOYSA-N
smarts: [SiH2]-[SiH3]
smarts_isomeric: [SiH2]-[SiH3]
smiles_kekule: [SiH2][SiH3]
inchi: InChI=1S/H5Si2/c1-2/h1H2,2H3
inchiKey: PDULIKUVYCXPGX-UHFFFAOYSA-N
smarts: [SiH2]-[SiH3]
smarts_isomeric: [SiH2]-[SiH3]
disiloxanyloxy: [O][SiH2]O[SiH3]
smiles_non_kekule: [O][SiH2]O[SiH3]
smiles_kekule: [O][SiH2]O[SiH3]
inchi: InChI=1S/H5O2Si2/c1-4-2-3/h4H2,3H3
inchiKey: KKNGGIDYVYYXPP-UHFFFAOYSA-N
smarts: [#8]-[SiH2]-[#8]-[SiH3]
smarts_isomeric: [#8]-[SiH2]-[#8]-[SiH3]
smiles_kekule: [O][SiH2]O[SiH3]
inchi: InChI=1S/H5O2Si2/c1-4-2-3/h4H2,3H3
inchiKey: KKNGGIDYVYYXPP-UHFFFAOYSA-N
smarts: [#8]-[SiH2]-[#8]-[SiH3]
smarts_isomeric: [#8]-[SiH2]-[#8]-[SiH3]
disulfinyl: O=[S]S=O
smiles_non_kekule: O=[S][SH]=O
smiles_kekule: O=[S][SH]=O
inchi: InChI=1S/O2S2/c1-3-4-2
inchiKey: AXYLJRYHRATPSG-UHFFFAOYSA-N
smarts: [#8]=[#16]-[#16]=[#8]
smarts_isomeric: [#8]=[#16]-[#16]=[#8]
smiles_kekule: O=[S][SH]=O
inchi: InChI=1S/O2S2/c1-3-4-2
inchiKey: AXYLJRYHRATPSG-UHFFFAOYSA-N
smarts: [#8]=[#16]-[#16]=[#8]
smarts_isomeric: [#8]=[#16]-[#16]=[#8]
dithio: [S]S
smiles_non_kekule: [S]S
smiles_kekule: [S]S
inchi: InChI=1S/HS2/c1-2/h1H
inchiKey: PYPQFOINVKFSJD-UHFFFAOYSA-N
smarts: [#16]-[#16]
smarts_isomeric: [#16]-[#16]
smiles_kekule: [S]S
inchi: InChI=1S/HS2/c1-2/h1H
inchiKey: PYPQFOINVKFSJD-UHFFFAOYSA-N
smarts: [#16]-[#16]
smarts_isomeric: [#16]-[#16]
enanthoyl: CCCCCC[C]=O
smiles_non_kekule: CCCCCC[C]=O
smiles_kekule: CCCCCC[C]=O
inchi: InChI=1S/C7H13O/c1-2-3-4-5-6-7-8/h2-6H2,1H3
inchiKey: FZCFGTYSKJLRRR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCC[C]=O
inchi: InChI=1S/C7H13O/c1-2-3-4-5-6-7-8/h2-6H2,1H3
inchiKey: FZCFGTYSKJLRRR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
epoxy: [O]
smiles_non_kekule: [O]
smiles_kekule: [O]
inchi: InChI=1S/O
inchiKey: QVGXLLKOCUKJST-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
smiles_kekule: [O]
inchi: InChI=1S/O
inchiKey: QVGXLLKOCUKJST-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
ethenyl: [CH]=C
smiles_non_kekule: [CH]=C
smiles_kekule: [CH]=C
inchi: InChI=1S/C2H3/c1-2/h1H,2H2
inchiKey: ORGHESHFQPYLAO-UHFFFAOYSA-N
smarts: [#6H]=[#6]
smarts_isomeric: [#6H]=[#6]
smiles_kekule: [CH]=C
inchi: InChI=1S/C2H3/c1-2/h1H,2H2
inchiKey: ORGHESHFQPYLAO-UHFFFAOYSA-N
smarts: [#6H]=[#6]
smarts_isomeric: [#6H]=[#6]
ethynyl: [C]#C
smiles_non_kekule: [C]#C
smiles_kekule: [C]#C
inchi: InChI=1S/C2H/c1-2/h1H
inchiKey: XEHVFKKSDRMODV-UHFFFAOYSA-N
smarts: [#6]#[#6]
smarts_isomeric: [#6]#[#6]
smiles_kekule: [C]#C
inchi: InChI=1S/C2H/c1-2/h1H
inchiKey: XEHVFKKSDRMODV-UHFFFAOYSA-N
smarts: [#6]#[#6]
smarts_isomeric: [#6]#[#6]
ethoxy: [O]CC
smiles_non_kekule: CC[O]
smiles_kekule: CC[O]
inchi: InChI=1S/C2H5O/c1-2-3/h2H2,1H3
inchiKey: VOLGAXAGEUPBDM-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]
smiles_kekule: CC[O]
inchi: InChI=1S/C2H5O/c1-2-3/h2H2,1H3
inchiKey: VOLGAXAGEUPBDM-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]
ethyl: [CH2]C
smiles_non_kekule: [CH2]C
smiles_kekule: [CH2]C
inchi: InChI=1S/C2H5/c1-2/h1H2,2H3
inchiKey: QUPDWYMUPZLYJZ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]
smarts_isomeric: [#6H2]-[#6]
smiles_kekule: [CH2]C
inchi: InChI=1S/C2H5/c1-2/h1H2,2H3
inchiKey: QUPDWYMUPZLYJZ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]
smarts_isomeric: [#6H2]-[#6]
ethylene: C=C
smiles_non_kekule: C=C
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
ethylidene: [CH]C
smiles_non_kekule: [CH]C
smiles_kekule: [CH]C
inchi: InChI=1S/C2H4/c1-2/h1H,2H3
inchiKey: UUFQTNFCRMXOAE-UHFFFAOYSA-N
smarts: [#6H]-[#6]
smarts_isomeric: [#6H]-[#6]
smiles_kekule: [CH]C
inchi: InChI=1S/C2H4/c1-2/h1H,2H3
inchiKey: UUFQTNFCRMXOAE-UHFFFAOYSA-N
smarts: [#6H]-[#6]
smarts_isomeric: [#6H]-[#6]
ethylthio: [S]CC
smiles_non_kekule: CC[S]
smiles_kekule: CC[S]
inchi: InChI=1S/C2H5S/c1-2-3/h2H2,1H3
inchiKey: WYRSGXAIHNMKOL-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]
smarts_isomeric: [#16]-[#6]-[#6]
smiles_kekule: CC[S]
inchi: InChI=1S/C2H5S/c1-2-3/h2H2,1H3
inchiKey: WYRSGXAIHNMKOL-UHFFFAOYSA-N
smarts: [#16]-[#6]-[#6]
smarts_isomeric: [#16]-[#6]-[#6]
formamido: O=C[NH]
smiles_non_kekule: [NH]C=O
smiles_kekule: [NH]C=O
inchi: InChI=1S/CH2NO/c2-1-3/h1-2H
inchiKey: RUFOWFPQNWYPAD-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#7H]
smarts_isomeric: [#8]=[#6]-[#7H]
smiles_kekule: [NH]C=O
inchi: InChI=1S/CH2NO/c2-1-3/h1-2H
inchiKey: RUFOWFPQNWYPAD-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#7H]
smarts_isomeric: [#8]=[#6]-[#7H]
formyl: [CH]=O
smiles_non_kekule: [CH]=O
smiles_kekule: [CH]=O
inchi: InChI=1S/CHO/c1-2/h1H
inchiKey: CFHIDWOYWUOIHU-UHFFFAOYSA-N
smarts: [#6H]=[#8]
smarts_isomeric: [#6H]=[#8]
smiles_kekule: [CH]=O
inchi: InChI=1S/CHO/c1-2/h1H
inchiKey: CFHIDWOYWUOIHU-UHFFFAOYSA-N
smarts: [#6H]=[#8]
smarts_isomeric: [#6H]=[#8]
furmaroyl: O=CO
smiles_non_kekule: O=CO
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]
smarts_isomeric: [#8]=[#6]-[#8]
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#8]
smarts_isomeric: [#8]=[#6]-[#8]
furfuryl: [CH2]C1=CC=CO1
smiles_non_kekule: [CH2]c1ccco1
smiles_kekule: [CH2]C1=CC=CO1
inchi: InChI=1S/C5H5O/c1-5-3-2-4-6-5/h2-4H,1H2
inchiKey: IPEWNTLWCRYSRY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: [CH2]C1=CC=CO1
inchi: InChI=1S/C5H5O/c1-5-3-2-4-6-5/h2-4H,1H2
inchiKey: IPEWNTLWCRYSRY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6H2]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
furfurylidene: [CH]C1=CC=CO1
smiles_non_kekule: [CH]c1ccco1
smiles_kekule: [CH]C1=CC=CO1
inchi: InChI=1S/C5H4O/c1-5-3-2-4-6-5/h1-4H
inchiKey: CXKHDEVHFAULNO-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: [CH]C1=CC=CO1
inchi: InChI=1S/C5H4O/c1-5-3-2-4-6-5/h1-4H
inchiKey: CXKHDEVHFAULNO-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#8]:1
glutamoyl: N[C@@H](CC[C]=O)[C]=O
smiles_non_kekule: N[C@H]([C]=O)CC[C]=O
smiles_kekule: N[C@H]([C]=O)CC[C]=O
inchi: InChI=1S/C5H7NO2/c6-5(4-8)2-1-3-7/h5H,1-2,6H2/t5-/m0/s1
inchiKey: FHMQITZHWGAHIW-YFKPBYRVSA-N
smarts: [#7]-[#6H](-[#6]-[#6]-[#6]=[#8])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6]-[#6]=[#8])-[#6]=[#8]
smiles_kekule: N[C@H]([C]=O)CC[C]=O
inchi: InChI=1S/C5H7NO2/c6-5(4-8)2-1-3-7/h5H,1-2,6H2/t5-/m0/s1
inchiKey: FHMQITZHWGAHIW-YFKPBYRVSA-N
smarts: [#7]-[#6H](-[#6]-[#6]-[#6]=[#8])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6]-[#6]=[#8])-[#6]=[#8]
glutaryl: O=[C]CCC[C]=O
smiles_non_kekule: O=[C]CCC[C]=O
smiles_kekule: O=[C]CCC[C]=O
inchi: InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-3H2
inchiKey: LFMZGLJNFRZVBS-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CCC[C]=O
inchi: InChI=1S/C5H6O2/c6-4-2-1-3-5-7/h1-3H2
inchiKey: LFMZGLJNFRZVBS-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
glycylamino: [NH]C(CN)=O
smiles_non_kekule: [NH]C(=O)CN
smiles_kekule: [NH]C(=O)CN
inchi: InChI=1S/C2H5N2O/c3-1-2(4)5/h4H,1,3H2
inchiKey: KNGHGFVNHHXTGR-UHFFFAOYSA-N
smarts: [#7H]-[#6](-[#6]-[#7])=[#8]
smarts_isomeric: [#7H]-[#6](-[#6]-[#7])=[#8]
smiles_kekule: [NH]C(=O)CN
inchi: InChI=1S/C2H5N2O/c3-1-2(4)5/h4H,1,3H2
inchiKey: KNGHGFVNHHXTGR-UHFFFAOYSA-N
smarts: [#7H]-[#6](-[#6]-[#7])=[#8]
smarts_isomeric: [#7H]-[#6](-[#6]-[#7])=[#8]
glycoloyl: OC[C]=O
smiles_non_kekule: O=[C]CO
smiles_kekule: O=[C]CO
inchi: InChI=1S/C2H3O2/c3-1-2-4/h3H,1H2
inchiKey: JSBBMMHTNIUVTC-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CO
inchi: InChI=1S/C2H3O2/c3-1-2-4/h3H,1H2
inchiKey: JSBBMMHTNIUVTC-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]-[#6]-[#6]=[#8]
glycyl: NC[C]=O
smiles_non_kekule: NC[C]=O
smiles_kekule: NC[C]=O
inchi: InChI=1S/C2H4NO/c3-1-2-4/h1,3H2
inchiKey: ANXOZVKTXWJGOY-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]-[#6]=[#8]
smiles_kekule: NC[C]=O
inchi: InChI=1S/C2H4NO/c3-1-2-4/h1,3H2
inchiKey: ANXOZVKTXWJGOY-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]=[#8]
smarts_isomeric: [#7]-[#6]-[#6]=[#8]
glyoxyoyl: O=[C]C=O
smiles_non_kekule: O=[C]C=O
smiles_kekule: O=[C]C=O
inchi: InChI=1S/C2HO2/c3-1-2-4/h1H
inchiKey: IKFPMWBBLSRQRA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]=[#8]
smiles_kekule: O=[C]C=O
inchi: InChI=1S/C2HO2/c3-1-2-4/h1H
inchiKey: IKFPMWBBLSRQRA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]=[#8]
guanidino: [NH]C(N)=N
smiles_non_kekule: [NH]C(=N)N
smiles_kekule: [NH]C(=N)N
inchi: InChI=1S/CH4N3/c2-1(3)4/h2H,(H3,3,4)
inchiKey: DJJILYWKVKCPMZ-UHFFFAOYSA-N
smarts: [#7H]-[#6](-[#7])=[#7]
smarts_isomeric: [#7H]-[#6](-[#7])=[#7]
smiles_kekule: [NH]C(=N)N
inchi: InChI=1S/CH4N3/c2-1(3)4/h2H,(H3,3,4)
inchiKey: DJJILYWKVKCPMZ-UHFFFAOYSA-N
smarts: [#7H]-[#6](-[#7])=[#7]
smarts_isomeric: [#7H]-[#6](-[#7])=[#7]
guanyl: N=[C]N
smiles_non_kekule: N=[C]N
smiles_kekule: N=[C]N
inchi: InChI=1S/CH3N2/c2-1-3/h(H3,2,3)
inchiKey: ULJJYIGVIAGSIT-UHFFFAOYSA-N
smarts: [#7]=[#6]-[#7]
smarts_isomeric: [#7]=[#6]-[#7]
smiles_kekule: N=[C]N
inchi: InChI=1S/CH3N2/c2-1-3/h(H3,2,3)
inchiKey: ULJJYIGVIAGSIT-UHFFFAOYSA-N
smarts: [#7]=[#6]-[#7]
smarts_isomeric: [#7]=[#6]-[#7]
heptadecanoyl: CCCCCCCCCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C17H33O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-16H2,1H3
inchiKey: QKZVRNPGICFIEB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C17H33O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-16H2,1H3
inchiKey: QKZVRNPGICFIEB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
heptanamido: CCCCCCC([NH])=O
smiles_non_kekule: CCCCCCC([NH])=O
smiles_kekule: CCCCCCC([NH])=O
inchi: InChI=1S/C7H14NO/c1-2-3-4-5-6-7(8)9/h8H,2-6H2,1H3
inchiKey: OKQVWEWJRVMMDN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smiles_kekule: CCCCCCC([NH])=O
inchi: InChI=1S/C7H14NO/c1-2-3-4-5-6-7(8)9/h8H,2-6H2,1H3
inchiKey: OKQVWEWJRVMMDN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
heptanoyl: CCCCCC[C]=O.CCCCCCC([NH])=O
smiles_non_kekule: CCCCCCC([NH])=O.CCCCCC[C]=O
smiles_kekule: CCCCCCC([NH])=O.CCCCCC[C]=O
inchi: InChI=1S/C7H14NO.C7H13O/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6-7-8/h8H,2-6H2,1H3;2-6H2,1H3
inchiKey: IRFFVXOOYKSKJX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smiles_kekule: CCCCCCC([NH])=O.CCCCCC[C]=O
inchi: InChI=1S/C7H14NO.C7H13O/c1-2-3-4-5-6-7(8)9;1-2-3-4-5-6-7-8/h8H,2-6H2,1H3;2-6H2,1H3
inchiKey: IRFFVXOOYKSKJX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
hexadecanoyl: CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O.CCCCCCC([NH])=O
smiles_non_kekule: CCCCCCC([NH])=O.CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O
smiles_kekule: CCCCCCC([NH])=O.CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O
inchi: InChI=1S/C16H31O.C7H14NO.C7H13O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7(8)9;1-2-3-4-5-6-7-8/h2-15H2,1H3;8H,2-6H2,1H3;2-6H2,1H3
inchiKey: GJNAZOMLCMQSGK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smiles_kekule: CCCCCCC([NH])=O.CCCCCCCCCCCCCCC[C]=O.CCCCCC[C]=O
inchi: InChI=1S/C16H31O.C7H14NO.C7H13O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7(8)9;1-2-3-4-5-6-7-8/h2-15H2,1H3;8H,2-6H2,1H3;2-6H2,1H3
inchiKey: GJNAZOMLCMQSGK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#7H])=[#8]
hexamethylene: CCCCCC
smiles_non_kekule: CCCCCC
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCC
inchi: InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3
inchiKey: VLKZOEOYAKHREP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]
hexanedioyl: O=[C]CCCC[C]=O
smiles_non_kekule: O=[C]CCCC[C]=O
smiles_kekule: O=[C]CCCC[C]=O
inchi: InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-4H2
inchiKey: XCHUVXKTSGTHFU-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CCCC[C]=O
inchi: InChI=1S/C6H8O2/c7-5-3-1-2-4-6-8/h1-4H2
inchiKey: XCHUVXKTSGTHFU-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
hippuryl: [CH2]CNC(C1=CC=CC=C1)=O
smiles_non_kekule: [CH2]CNC(=O)c1ccccc1
smiles_kekule: [CH2]CNC(=O)C1=CC=CC=C1
inchi: InChI=1S/C9H10NO/c1-2-10-9(11)8-6-4-3-5-7-8/h3-7H,1-2H2,(H,10,11)
inchiKey: FONLMWMORIACNQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#7]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H2]-[#6]-[#7]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: [CH2]CNC(=O)C1=CC=CC=C1
inchi: InChI=1S/C9H10NO/c1-2-10-9(11)8-6-4-3-5-7-8/h3-7H,1-2H2,(H,10,11)
inchiKey: FONLMWMORIACNQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#7]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H2]-[#6]-[#7]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
hydrazino: N[NH]
smiles_non_kekule: [NH]N
smiles_kekule: [NH]N
inchi: InChI=1S/H3N2/c1-2/h1H,2H2
inchiKey: LURQBQNWDYASPJ-UHFFFAOYSA-N
smarts: [#7]-[#7H]
smarts_isomeric: [#7]-[#7H]
smiles_kekule: [NH]N
inchi: InChI=1S/H3N2/c1-2/h1H,2H2
inchiKey: LURQBQNWDYASPJ-UHFFFAOYSA-N
smarts: [#7]-[#7H]
smarts_isomeric: [#7]-[#7H]
hydrazo: NN
smiles_non_kekule: NN
smiles_kekule: NN
inchi: InChI=1S/H4N2/c1-2/h1-2H2
inchiKey: OAKJQQAXSVQMHS-UHFFFAOYSA-N
smarts: [#7]-[#7]
smarts_isomeric: [#7]-[#7]
smiles_kekule: NN
inchi: InChI=1S/H4N2/c1-2/h1-2H2
inchiKey: OAKJQQAXSVQMHS-UHFFFAOYSA-N
smarts: [#7]-[#7]
smarts_isomeric: [#7]-[#7]
hydrocinnamoyl: O=[C]CCC1=CC=CC=C1
smiles_non_kekule: O=[C]CCc1ccccc1
smiles_kekule: O=[C]CCC1=CC=CC=C1
inchi: InChI=1S/C9H9O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
inchiKey: OOHPFUUSZUFJHA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=[C]CCC1=CC=CC=C1
inchi: InChI=1S/C9H9O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
inchiKey: OOHPFUUSZUFJHA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
hydroperoxy: [O]O
smiles_non_kekule: [O]O
smiles_kekule: [O]O
inchi: InChI=1S/HO2/c1-2/h1H
inchiKey: OUUQCZGPVNCOIJ-UHFFFAOYSA-N
smarts: [#8]-[#8]
smarts_isomeric: [#8]-[#8]
smiles_kekule: [O]O
inchi: InChI=1S/HO2/c1-2/h1H
inchiKey: OUUQCZGPVNCOIJ-UHFFFAOYSA-N
smarts: [#8]-[#8]
smarts_isomeric: [#8]-[#8]
hydroxyamino: [NH]O
smiles_non_kekule: [NH]O
smiles_kekule: [NH]O
inchi: InChI=1S/H2NO/c1-2/h1-2H
inchiKey: MMZRZHBDYRHGII-UHFFFAOYSA-N
smarts: [#7H]-[#8]
smarts_isomeric: [#7H]-[#8]
smiles_kekule: [NH]O
inchi: InChI=1S/H2NO/c1-2/h1-2H
inchiKey: MMZRZHBDYRHGII-UHFFFAOYSA-N
smarts: [#7H]-[#8]
smarts_isomeric: [#7H]-[#8]
imino: [NH]
smiles_non_kekule: [NH]
smiles_kekule: [NH]
inchi: InChI=1S/HN/h1H
inchiKey: PDCKRJPYJMCOFO-UHFFFAOYSA-N
smarts: [#7H]
smarts_isomeric: [#7H]
smiles_kekule: [NH]
inchi: InChI=1S/HN/h1H
inchiKey: PDCKRJPYJMCOFO-UHFFFAOYSA-N
smarts: [#7H]
smarts_isomeric: [#7H]
iodoso: I=O
smiles_non_kekule: O=[IH]
smiles_kekule: O=[IH]
inchi: InChI=1S/HIO/c1-2/h1H
inchiKey: OTNDGZFPFXAOBG-UHFFFAOYSA-N
smarts: [#53]=[#8]
smarts_isomeric: [#53]=[#8]
smiles_kekule: O=[IH]
inchi: InChI=1S/HIO/c1-2/h1H
inchiKey: OTNDGZFPFXAOBG-UHFFFAOYSA-N
smarts: [#53]=[#8]
smarts_isomeric: [#53]=[#8]
iodyl: O=I=O
smiles_non_kekule: O=[IH]=O
smiles_kekule: O=[IH]=O
inchi: InChI=1S/HIO2/c2-1-3/h1H
inchiKey: TXXYMOXOCONMDN-UHFFFAOYSA-N
smarts: [#8]=[#53]=[#8]
smarts_isomeric: [#8]=[#53]=[#8]
smiles_kekule: O=[IH]=O
inchi: InChI=1S/HIO2/c2-1-3/h1H
inchiKey: TXXYMOXOCONMDN-UHFFFAOYSA-N
smarts: [#8]=[#53]=[#8]
smarts_isomeric: [#8]=[#53]=[#8]
isoamyl: [CH2]CC(C)C
smiles_non_kekule: [CH2]CC(C)C
smiles_kekule: [CH2]CC(C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h5H,1,4H2,2-3H3
inchiKey: TXFXGCPVIYCUIT-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: [CH2]CC(C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h5H,1,4H2,2-3H3
inchiKey: TXFXGCPVIYCUIT-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6](-[#6])-[#6]
isobutenyl: [CH]=C(C)C
smiles_non_kekule: [CH]=C(C)C
smiles_kekule: [CH]=C(C)C
inchi: InChI=1S/C4H7/c1-4(2)3/h1H,2-3H3
inchiKey: ZVYGPDVHHRTJCD-UHFFFAOYSA-N
smarts: [#6H]=[#6](-[#6])-[#6]
smarts_isomeric: [#6H]=[#6](-[#6])-[#6]
smiles_kekule: [CH]=C(C)C
inchi: InChI=1S/C4H7/c1-4(2)3/h1H,2-3H3
inchiKey: ZVYGPDVHHRTJCD-UHFFFAOYSA-N
smarts: [#6H]=[#6](-[#6])-[#6]
smarts_isomeric: [#6H]=[#6](-[#6])-[#6]
isobutoxy: [O]CC(C)C
smiles_non_kekule: CC(C)C[O]
smiles_kekule: CC(C)C[O]
inchi: InChI=1S/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3
inchiKey: PBRXKNKPUMMYPO-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)C[O]
inchi: InChI=1S/C4H9O/c1-4(2)3-5/h4H,3H2,1-2H3
inchiKey: PBRXKNKPUMMYPO-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6]-[#6](-[#6])-[#6]
isobutyl: [CH2]C(C)C
smiles_non_kekule: [CH2]C(C)C
smiles_kekule: [CH2]C(C)C
inchi: InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3
inchiKey: KTOQRRDVVIDEAA-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])-[#6]
smiles_kekule: [CH2]C(C)C
inchi: InChI=1S/C4H9/c1-4(2)3/h4H,1H2,2-3H3
inchiKey: KTOQRRDVVIDEAA-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])-[#6]
isobutylidene: [CH]C(C)C
smiles_non_kekule: [CH]C(C)C
smiles_kekule: [CH]C(C)C
inchi: InChI=1S/C4H8/c1-4(2)3/h1,4H,2-3H3
inchiKey: KESNYEOEHYIICS-UHFFFAOYSA-N
smarts: [#6H]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H]-[#6](-[#6])-[#6]
smiles_kekule: [CH]C(C)C
inchi: InChI=1S/C4H8/c1-4(2)3/h1,4H,2-3H3
inchiKey: KESNYEOEHYIICS-UHFFFAOYSA-N
smarts: [#6H]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H]-[#6](-[#6])-[#6]
isobutyryl: O=[C]C(C)C
smiles_non_kekule: CC(C)[C]=O
smiles_kekule: CC(C)[C]=O
inchi: InChI=1S/C4H7O/c1-4(2)3-5/h4H,1-2H3
inchiKey: RYDOQJPDRXMRRP-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)[C]=O
inchi: InChI=1S/C4H7O/c1-4(2)3-5/h4H,1-2H3
inchiKey: RYDOQJPDRXMRRP-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#6](-[#6])-[#6]
isocyanato: [N]=C=O
smiles_non_kekule: [N]=C=O
smiles_kekule: [N]=C=O
inchi: InChI=1S/CNO/c2-1-3
inchiKey: HKKDKUMUWRTAIA-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#8]
smarts_isomeric: [#7]=[#6]=[#8]
smiles_kekule: [N]=C=O
inchi: InChI=1S/CNO/c2-1-3
inchiKey: HKKDKUMUWRTAIA-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#8]
smarts_isomeric: [#7]=[#6]=[#8]
isocyano: [N+]#[C-]
smiles_non_kekule: [C-]#[N+]
smiles_kekule: [C-]#[N+]
inchi: InChI=1S/CN/c1-2
inchiKey: JEVCWSUVFOYBFI-UHFFFAOYSA-N
smarts: [#7+]#[#6-]
smarts_isomeric: [#7+]#[#6-]
smiles_kekule: [C-]#[N+]
inchi: InChI=1S/CN/c1-2
inchiKey: JEVCWSUVFOYBFI-UHFFFAOYSA-N
smarts: [#7+]#[#6-]
smarts_isomeric: [#7+]#[#6-]
isohexyl: [CH2]CCC(C)C
smiles_non_kekule: [CH2]CCC(C)C
smiles_kekule: [CH2]CCC(C)C
inchi: InChI=1S/C6H13/c1-4-5-6(2)3/h6H,1,4-5H2,2-3H3
inchiKey: CCIHKGBEUNXZHW-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: [CH2]CCC(C)C
inchi: InChI=1S/C6H13/c1-4-5-6(2)3/h6H,1,4-5H2,2-3H3
inchiKey: CCIHKGBEUNXZHW-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6](-[#6])-[#6]
isoleucyl: N[C@@H]([C@@H](C)CC)[C]=O
smiles_non_kekule: CC[C@H](C)[C@H](N)[C]=O
smiles_kekule: CC[C@H](C)[C@H](N)[C]=O
inchi: InChI=1S/C6H12NO/c1-3-5(2)6(7)4-8/h5-6H,3,7H2,1-2H3/t5-,6+/m0/s1
inchiKey: OPNBLVIHGHEVRZ-NTSWFWBYSA-N
smarts: [#7]-[#6H](-[#6H](-[#6])-[#6]-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6@@H](-[#6])-[#6]-[#6])-[#6]=[#8]
smiles_kekule: CC[C@H](C)[C@H](N)[C]=O
inchi: InChI=1S/C6H12NO/c1-3-5(2)6(7)4-8/h5-6H,3,7H2,1-2H3/t5-,6+/m0/s1
inchiKey: OPNBLVIHGHEVRZ-NTSWFWBYSA-N
smarts: [#7]-[#6H](-[#6H](-[#6])-[#6]-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6@@H](-[#6])-[#6]-[#6])-[#6]=[#8]
isonitroso: [N]O
smiles_non_kekule: [N]O
smiles_kekule: [N]O
inchi: InChI=1S/HNO/c1-2/h2H
inchiKey: JSGZKHJWRITPII-UHFFFAOYSA-N
smarts: [#7]-[#8]
smarts_isomeric: [#7]-[#8]
smiles_kekule: [N]O
inchi: InChI=1S/HNO/c1-2/h2H
inchiKey: JSGZKHJWRITPII-UHFFFAOYSA-N
smarts: [#7]-[#8]
smarts_isomeric: [#7]-[#8]
isopentyl: [CH2]CC(C)C
smiles_non_kekule: [CH2]CC(C)C
smiles_kekule: [CH2]CC(C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h5H,1,4H2,2-3H3
inchiKey: TXFXGCPVIYCUIT-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: [CH2]CC(C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h5H,1,4H2,2-3H3
inchiKey: TXFXGCPVIYCUIT-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6](-[#6])-[#6]
isopentylidene: [CH]CC(C)C
smiles_non_kekule: [CH]CC(C)C
smiles_kekule: [CH]CC(C)C
inchi: InChI=1S/C5H10/c1-4-5(2)3/h1,5H,4H2,2-3H3
inchiKey: YUEFPCVWKIOPNA-UHFFFAOYSA-N
smarts: [#6H]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: [CH]CC(C)C
inchi: InChI=1S/C5H10/c1-4-5(2)3/h1,5H,4H2,2-3H3
inchiKey: YUEFPCVWKIOPNA-UHFFFAOYSA-N
smarts: [#6H]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6H]-[#6]-[#6](-[#6])-[#6]
isopropenyl: C=[C]C
smiles_non_kekule: C=[C]C
smiles_kekule: C=[C]C
inchi: InChI=1S/C3H5/c1-3-2/h1H2,2H3
inchiKey: NMTZQIYQFZGXQT-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]
smarts_isomeric: [#6]=[#6]-[#6]
smiles_kekule: C=[C]C
inchi: InChI=1S/C3H5/c1-3-2/h1H2,2H3
inchiKey: NMTZQIYQFZGXQT-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]
smarts_isomeric: [#6]=[#6]-[#6]
isopropoxy: [O]C(C)C
smiles_non_kekule: CC(C)[O]
smiles_kekule: CC(C)[O]
inchi: InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3
inchiKey: ZOAMZFNAPHWBEN-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)[O]
inchi: InChI=1S/C3H7O/c1-3(2)4/h3H,1-2H3
inchiKey: ZOAMZFNAPHWBEN-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]
isopropyl: C[CH]C
smiles_non_kekule: C[CH]C
smiles_kekule: C[CH]C
inchi: InChI=1S/C3H7/c1-3-2/h3H,1-2H3
inchiKey: HNUALPPJLMYHDK-UHFFFAOYSA-N
smarts: [#6]-[#6H]-[#6]
smarts_isomeric: [#6]-[#6H]-[#6]
smiles_kekule: C[CH]C
inchi: InChI=1S/C3H7/c1-3-2/h3H,1-2H3
inchiKey: HNUALPPJLMYHDK-UHFFFAOYSA-N
smarts: [#6]-[#6H]-[#6]
smarts_isomeric: [#6]-[#6H]-[#6]
isopropylidene: C[C]C
smiles_non_kekule: C[C]C
smiles_kekule: C[C]C
inchi: InChI=1S/C3H6/c1-3-2/h1-2H3
inchiKey: IPZJQDSFZGZEOY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
smiles_kekule: C[C]C
inchi: InChI=1S/C3H6/c1-3-2/h1-2H3
inchiKey: IPZJQDSFZGZEOY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
isothiocynato: N=C=S
smiles_non_kekule: N=C=S
smiles_kekule: N=C=S
inchi: InChI=1S/CHNS/c2-1-3/h2H
inchiKey: GRHBQAYDJPGGLF-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#16]
smarts_isomeric: [#7]=[#6]=[#16]
smiles_kekule: N=C=S
inchi: InChI=1S/CHNS/c2-1-3/h2H
inchiKey: GRHBQAYDJPGGLF-UHFFFAOYSA-N
smarts: [#7]=[#6]=[#16]
smarts_isomeric: [#7]=[#6]=[#16]
isovaleryl: O=[C]CC(C)C
smiles_non_kekule: CC(C)C[C]=O
smiles_kekule: CC(C)C[C]=O
inchi: InChI=1S/C5H9O/c1-5(2)3-4-6/h5H,3H2,1-2H3
inchiKey: NHKWWADFZCTJFK-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)C[C]=O
inchi: InChI=1S/C5H9O/c1-5(2)3-4-6/h5H,3H2,1-2H3
inchiKey: NHKWWADFZCTJFK-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6](-[#6])-[#6]
lactoyl: OC(C)[C]=O
smiles_non_kekule: CC(O)[C]=O
smiles_kekule: CC(O)[C]=O
inchi: InChI=1S/C3H5O2/c1-3(5)2-4/h3,5H,1H3
inchiKey: JWSLLAZAEOGIPU-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]=[#8]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]=[#8]
smiles_kekule: CC(O)[C]=O
inchi: InChI=1S/C3H5O2/c1-3(5)2-4/h3,5H,1H3
inchiKey: JWSLLAZAEOGIPU-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6])-[#6]=[#8]
smarts_isomeric: [#8]-[#6](-[#6])-[#6]=[#8]
lauroyl: CCCCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCCCC[C]=O
inchi: InChI=1S/C12H23O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
inchiKey: AOKILAMWAXXPKC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCCCC[C]=O
inchi: InChI=1S/C12H23O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-11H2,1H3
inchiKey: AOKILAMWAXXPKC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
lauryl: [CH2]CCCCCCCCCCC
smiles_non_kekule: [CH2]CCCCCCCCCCC
smiles_kekule: [CH2]CCCCCCCCCCC
inchi: InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3
inchiKey: GDNCXORZAMVMIW-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCCCCCCCCC
inchi: InChI=1S/C12H25/c1-3-5-7-9-11-12-10-8-6-4-2/h1,3-12H2,2H3
inchiKey: GDNCXORZAMVMIW-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
leucyl: N[C@@H](CC(C)C)[C]=O
smiles_non_kekule: CC(C)C[C@H](N)[C]=O
smiles_kekule: CC(C)C[C@H](N)[C]=O
inchi: InChI=1S/C6H12NO/c1-5(2)3-6(7)4-8/h5-6H,3,7H2,1-2H3/t6-/m0/s1
inchiKey: PNLOVMFGPRECRH-LURJTMIESA-N
smarts: [#7]-[#6H](-[#6]-[#6](-[#6])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6]=[#8]
smiles_kekule: CC(C)C[C@H](N)[C]=O
inchi: InChI=1S/C6H12NO/c1-5(2)3-6(7)4-8/h5-6H,3,7H2,1-2H3/t6-/m0/s1
inchiKey: PNLOVMFGPRECRH-LURJTMIESA-N
smarts: [#7]-[#6H](-[#6]-[#6](-[#6])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6]=[#8]
levulinoyl: O=C(C)CC[C]=O
smiles_non_kekule: CC(=O)CC[C]=O
smiles_kekule: CC(=O)CC[C]=O
inchi: InChI=1S/C5H7O2/c1-5(7)3-2-4-6/h2-3H2,1H3
inchiKey: UNBAEPCAFYIQNM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CC(=O)CC[C]=O
inchi: InChI=1S/C5H7O2/c1-5(7)3-2-4-6/h2-3H2,1H3
inchiKey: UNBAEPCAFYIQNM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6](-[#6])-[#6]-[#6]-[#6]=[#8]
malonyl: O=[C]C[C]=O
smiles_non_kekule: O=[C]C[C]=O
smiles_kekule: O=[C]C[C]=O
inchi: InChI=1S/C3H2O2/c4-2-1-3-5/h1H2
inchiKey: BFMGUPVTDJTZRI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]C[C]=O
inchi: InChI=1S/C3H2O2/c4-2-1-3-5/h1H2
inchiKey: BFMGUPVTDJTZRI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]=[#8]
mandeloyl: OC(C1=CC=CC=C1)[C]=O
smiles_non_kekule: O=[C]C(O)c1ccccc1
smiles_kekule: O=[C]C(O)C1=CC=CC=C1
inchi: InChI=1S/C8H7O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
inchiKey: GJYRKILHYZIGEE-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#8]
smiles_kekule: O=[C]C(O)C1=CC=CC=C1
inchi: InChI=1S/C8H7O2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H
inchiKey: GJYRKILHYZIGEE-UHFFFAOYSA-N
smarts: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#8]
smarts_isomeric: [#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]=[#8]
mercapto: [SH]
smiles_non_kekule: [SH]
smiles_kekule: [SH]
inchi: InChI=1S/HS/h1H
inchiKey: PXQLVRUNWNTZOS-UHFFFAOYSA-N
smarts: [#16H]
smarts_isomeric: [#16H]
smiles_kekule: [SH]
inchi: InChI=1S/HS/h1H
inchiKey: PXQLVRUNWNTZOS-UHFFFAOYSA-N
smarts: [#16H]
smarts_isomeric: [#16H]
mesityl: CC1=CC(C)=CC(C)=[C]1
smiles_non_kekule: Cc1[c]c(C)cc(C)c1
smiles_kekule: CC1=CC(C)=CC(C)=[C]1
inchi: InChI=1S/C9H11/c1-7-4-8(2)6-9(3)5-7/h4-5H,1-3H3
inchiKey: ZLHNEKNMRTVOBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#6]):[#6]:1
smiles_kekule: CC1=CC(C)=CC(C)=[C]1
inchi: InChI=1S/C9H11/c1-7-4-8(2)6-9(3)5-7/h4-5H,1-3H3
inchiKey: ZLHNEKNMRTVOBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](-[#6]):[#6]:[#6](-[#6]):[#6]:1
methacryloyl: CC([C]=O)=C
smiles_non_kekule: C=C(C)[C]=O
smiles_kekule: C=C(C)[C]=O
inchi: InChI=1S/C4H5O/c1-4(2)3-5/h1H2,2H3
inchiKey: KHZBQMMGVPWWAU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]=[#8])=[#6]
smarts_isomeric: [#6]-[#6](-[#6]=[#8])=[#6]
smiles_kekule: C=C(C)[C]=O
inchi: InChI=1S/C4H5O/c1-4(2)3-5/h1H2,2H3
inchiKey: KHZBQMMGVPWWAU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]=[#8])=[#6]
smarts_isomeric: [#6]-[#6](-[#6]=[#8])=[#6]
methallyl: [CH2]C(C)=C
smiles_non_kekule: [CH2]C(=C)C
smiles_kekule: [CH2]C(=C)C
inchi: InChI=1S/C4H7/c1-4(2)3/h1-2H2,3H3
inchiKey: LJXPWUAAAAXJBX-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])=[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])=[#6]
smiles_kekule: [CH2]C(=C)C
inchi: InChI=1S/C4H7/c1-4(2)3/h1-2H2,3H3
inchiKey: LJXPWUAAAAXJBX-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])=[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])=[#6]
methionyl: N[C@@H](CCSC)[C]=O
smiles_non_kekule: CSCC[C@H](N)[C]=O
smiles_kekule: CSCC[C@H](N)[C]=O
inchi: InChI=1S/C5H10NOS/c1-8-3-2-5(6)4-7/h5H,2-3,6H2,1H3/t5-/m0/s1
inchiKey: VGOFWGKOJFECER-YFKPBYRVSA-N
smarts: [#7]-[#6H](-[#6]-[#6]-[#16]-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6]=[#8]
smiles_kekule: CSCC[C@H](N)[C]=O
inchi: InChI=1S/C5H10NOS/c1-8-3-2-5(6)4-7/h5H,2-3,6H2,1H3/t5-/m0/s1
inchiKey: VGOFWGKOJFECER-YFKPBYRVSA-N
smarts: [#7]-[#6H](-[#6]-[#6]-[#16]-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#6]-[#16]-[#6])-[#6]=[#8]
methoxy: [O]C
smiles_non_kekule: C[O]
smiles_kekule: C[O]
inchi: InChI=1S/CH3O/c1-2/h1H3
inchiKey: GRVDJDISBSALJP-UHFFFAOYSA-N
smarts: [#8]-[#6]
smarts_isomeric: [#8]-[#6]
smiles_kekule: C[O]
inchi: InChI=1S/CH3O/c1-2/h1H3
inchiKey: GRVDJDISBSALJP-UHFFFAOYSA-N
smarts: [#8]-[#6]
smarts_isomeric: [#8]-[#6]
methyl: [CH3]
smiles_non_kekule: [CH3]
smiles_kekule: [CH3]
inchi: InChI=1S/CH3/h1H3
inchiKey: WCYWZMWISLQXQU-UHFFFAOYSA-N
smarts: [#6H3]
smarts_isomeric: [#6H3]
smiles_kekule: [CH3]
inchi: InChI=1S/CH3/h1H3
inchiKey: WCYWZMWISLQXQU-UHFFFAOYSA-N
smarts: [#6H3]
smarts_isomeric: [#6H3]
methylene: [CH2]
smiles_non_kekule: [CH2]
smiles_kekule: [CH2]
inchi: InChI=1S/CH2/h1H2
inchiKey: HZVOZRGWRWCICA-UHFFFAOYSA-N
smarts: [#6H2]
smarts_isomeric: [#6H2]
smiles_kekule: [CH2]
inchi: InChI=1S/CH2/h1H2
inchiKey: HZVOZRGWRWCICA-UHFFFAOYSA-N
smarts: [#6H2]
smarts_isomeric: [#6H2]
methylthio: [S]C
smiles_non_kekule: C[S]
smiles_kekule: C[S]
inchi: InChI=1S/CH3S/c1-2/h1H3
inchiKey: QSLPNSWXUQHVLP-UHFFFAOYSA-N
smarts: [#16]-[#6]
smarts_isomeric: [#16]-[#6]
smiles_kekule: C[S]
inchi: InChI=1S/CH3S/c1-2/h1H3
inchiKey: QSLPNSWXUQHVLP-UHFFFAOYSA-N
smarts: [#16]-[#6]
smarts_isomeric: [#16]-[#6]
myristoyl: CCCCCCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C14H27O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3
inchiKey: RLSSKEPLTFVCGD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C14H27O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3
inchiKey: RLSSKEPLTFVCGD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
myristyl: [CH2]CCCCCCCCCCCCC
smiles_non_kekule: [CH2]CCCCCCCCCCCCC
smiles_kekule: [CH2]CCCCCCCCCCCCC
inchi: InChI=1S/C14H29/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1,3-14H2,2H3
inchiKey: GHYJHZQFXONUDK-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCCCCCCCCCCC
inchi: InChI=1S/C14H29/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h1,3-14H2,2H3
inchiKey: GHYJHZQFXONUDK-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
naphthyl: C12=CC=C[C]=C1C=CC=C2
smiles_non_kekule: [c]1cccc2ccccc12
smiles_kekule: [C]1=C2C=CC=CC2=CC=C1
inchi: InChI=1S/C10H7/c1-2-6-10-8-4-3-7-9(10)5-1/h1-7H
inchiKey: ZHZZWIQPCAMTIM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: [C]1=C2C=CC=CC2=CC=C1
inchi: InChI=1S/C10H7/c1-2-6-10-8-4-3-7-9(10)5-1/h1-7H
inchiKey: ZHZZWIQPCAMTIM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
naphthylene: C12=CC=CC=C1C=CC=C2
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
neopentyl: [CH2]C(C)(C)C
smiles_non_kekule: [CH2]C(C)(C)C
smiles_kekule: [CH2]C(C)(C)C
inchi: InChI=1S/C5H11/c1-5(2,3)4/h1H2,2-4H3
inchiKey: GJWHXWMUGWZNTO-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: [CH2]C(C)(C)C
inchi: InChI=1S/C5H11/c1-5(2,3)4/h1H2,2-4H3
inchiKey: GJWHXWMUGWZNTO-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6](-[#6])(-[#6])-[#6]
nitramino: [NH][N+]([O-])=O
smiles_non_kekule: [NH][N+](=O)[O-]
smiles_kekule: [NH][N+](=O)[O-]
inchi: InChI=1S/HN2O2/c1-2(3)4/h1H
inchiKey: GUFHGRQQQGOQBJ-UHFFFAOYSA-N
smarts: [#7H]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#7H]-[#7+](-[#8-])=[#8]
smiles_kekule: [NH][N+](=O)[O-]
inchi: InChI=1S/HN2O2/c1-2(3)4/h1H
inchiKey: GUFHGRQQQGOQBJ-UHFFFAOYSA-N
smarts: [#7H]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#7H]-[#7+](-[#8-])=[#8]
nitro: O=[N+][O-]
smiles_non_kekule: O=[N+][O-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#8]=[#7+]-[#8-]
smarts_isomeric: [#8]=[#7+]-[#8-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#8]=[#7+]-[#8-]
smarts_isomeric: [#8]=[#7+]-[#8-]
nitrosamino: [NH]N=O
smiles_non_kekule: [NH]N=O
smiles_kekule: [NH]N=O
inchi: InChI=1S/HN2O/c1-2-3/h1H
inchiKey: GCSMFBHRGGAVQC-UHFFFAOYSA-N
smarts: [#7H]-[#7]=[#8]
smarts_isomeric: [#7H]-[#7]=[#8]
smiles_kekule: [NH]N=O
inchi: InChI=1S/HN2O/c1-2-3/h1H
inchiKey: GCSMFBHRGGAVQC-UHFFFAOYSA-N
smarts: [#7H]-[#7]=[#8]
smarts_isomeric: [#7H]-[#7]=[#8]
nitroso: [N]=O
smiles_non_kekule: [N]=O
smiles_kekule: [N]=O
inchi: InChI=1S/NO/c1-2
inchiKey: MWUXSHHQAYIFBG-UHFFFAOYSA-N
smarts: [#7]=[#8]
smarts_isomeric: [#7]=[#8]
smiles_kekule: [N]=O
inchi: InChI=1S/NO/c1-2
inchiKey: MWUXSHHQAYIFBG-UHFFFAOYSA-N
smarts: [#7]=[#8]
smarts_isomeric: [#7]=[#8]
nonanoyl: CCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCC[C]=O
smiles_kekule: CCCCCCCC[C]=O
inchi: InChI=1S/C9H17O/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
inchiKey: PJMKKSGLJJBQMY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCC[C]=O
inchi: InChI=1S/C9H17O/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
inchiKey: PJMKKSGLJJBQMY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
oleoyl: CCCCCCCC/C=C\CCCCCCC[C]=O
smiles_non_kekule: CCCCCCCC/C=C\CCCCCCC[C]=O
smiles_kekule: CCCCCCCC/C=C\CCCCCCC[C]=O
inchi: InChI=1S/C18H33O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
inchiKey: WEKFVWJGTAVCKQ-KTKRTIGZSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]/[#6]=[#6]\[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCC/C=C\CCCCCCC[C]=O
inchi: InChI=1S/C18H33O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10H,2-8,11-17H2,1H3/b10-9-
inchiKey: WEKFVWJGTAVCKQ-KTKRTIGZSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]/[#6]=[#6]\[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
oxalyl: O=[C]C=O
smiles_non_kekule: O=[C]C=O
smiles_kekule: O=[C]C=O
inchi: InChI=1S/C2HO2/c3-1-2-4/h1H
inchiKey: IKFPMWBBLSRQRA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]=[#8]
smiles_kekule: O=[C]C=O
inchi: InChI=1S/C2HO2/c3-1-2-4/h1H
inchiKey: IKFPMWBBLSRQRA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]=[#8]
oxo: [O]
smiles_non_kekule: [O]
smiles_kekule: [O]
inchi: InChI=1S/O
inchiKey: QVGXLLKOCUKJST-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
smiles_kekule: [O]
inchi: InChI=1S/O
inchiKey: QVGXLLKOCUKJST-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
palmitoyl: CCCCCCCCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C16H31O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3
inchiKey: VUWGOFIOIABGTR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C16H31O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-15H2,1H3
inchiKey: VUWGOFIOIABGTR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
pentamethylene: O=C1C(C=C)[C@@]2([H])SCCN12
smiles_non_kekule: C=CC1C(=O)N2CCS[C@H]12
smiles_kekule: C=CC1C(=O)N2CCS[C@H]12
inchi: InChI=1S/C7H9NOS/c1-2-5-6(9)8-3-4-10-7(5)8/h2,5,7H,1,3-4H2/t5?,7-/m1/s1
inchiKey: BIPUXDRCJZDTQP-NQPNHJOESA-N
smarts: [#8]=[#6]1-[#6](-[#6]=[#6])-[#6H]2-[#16]-[#6]-[#6]-[#7]-1-2
smarts_isomeric: [#8]=[#6]1-[#6](-[#6]=[#6])-[#6@H]2-[#16]-[#6]-[#6]-[#7]-1-2
smiles_kekule: C=CC1C(=O)N2CCS[C@H]12
inchi: InChI=1S/C7H9NOS/c1-2-5-6(9)8-3-4-10-7(5)8/h2,5,7H,1,3-4H2/t5?,7-/m1/s1
inchiKey: BIPUXDRCJZDTQP-NQPNHJOESA-N
smarts: [#8]=[#6]1-[#6](-[#6]=[#6])-[#6H]2-[#16]-[#6]-[#6]-[#7]-1-2
smarts_isomeric: [#8]=[#6]1-[#6](-[#6]=[#6])-[#6@H]2-[#16]-[#6]-[#6]-[#7]-1-2
pentyl: [CH2]CCCC
smiles_non_kekule: [CH2]CCCC
smiles_kekule: [CH2]CCCC
inchi: InChI=1S/C5H11/c1-3-5-4-2/h1,3-5H2,2H3
inchiKey: BFKVXNPJXXJUGQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCC
inchi: InChI=1S/C5H11/c1-3-5-4-2/h1,3-5H2,2H3
inchiKey: BFKVXNPJXXJUGQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]
tert-pentyl: CC[C](C)C
smiles_non_kekule: CC[C](C)C
smiles_kekule: CC[C](C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h4H2,1-3H3
inchiKey: CGERYHYIVJQVLJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CC[C](C)C
inchi: InChI=1S/C5H11/c1-4-5(2)3/h4H2,1-3H3
inchiKey: CGERYHYIVJQVLJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6]
phenacyl: [CH2]C(C1=CC=CC=C1)=O
smiles_non_kekule: [CH2]C(=O)c1ccccc1
smiles_kekule: [CH2]C(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H7O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2
inchiKey: XAKBSHICSHRJCL-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H2]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: [CH2]C(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H7O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H2
inchiKey: XAKBSHICSHRJCL-UHFFFAOYSA-N
smarts: [#6H2]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H2]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
phenacylidene: [CH]C(C1=CC=CC=C1)=O
smiles_non_kekule: [CH]C(=O)c1ccccc1
smiles_kekule: [CH]C(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H6O/c1-7(9)8-5-3-2-4-6-8/h1-6H
inchiKey: FBHFGBXBLVLGAJ-UHFFFAOYSA-N
smarts: [#6H]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: [CH]C(=O)C1=CC=CC=C1
inchi: InChI=1S/C8H6O/c1-7(9)8-5-3-2-4-6-8/h1-6H
inchiKey: FBHFGBXBLVLGAJ-UHFFFAOYSA-N
smarts: [#6H]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6H]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
phenethyl: [CH2]CC1=CC=CC=C1
smiles_non_kekule: [CH2]Cc1ccccc1
smiles_kekule: [CH2]CC1=CC=CC=C1
inchi: InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2
inchiKey: KRTGJZMJJVEKRX-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH2]CC1=CC=CC=C1
inchi: InChI=1S/C8H9/c1-2-8-6-4-3-5-7-8/h3-7H,1-2H2
inchiKey: KRTGJZMJJVEKRX-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H2]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenoxy: [O]C1=CC=CC=C1
smiles_non_kekule: [O]c1ccccc1
smiles_kekule: [O]C1=CC=CC=C1
inchi: InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: KHUXNRRPPZOJPT-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [O]C1=CC=CC=C1
inchi: InChI=1S/C6H5O/c7-6-4-2-1-3-5-6/h1-5H
inchiKey: KHUXNRRPPZOJPT-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenyl: [C]1=CC=CC=C1
smiles_non_kekule: [c]1ccccc1
smiles_kekule: [C]1=CC=CC=C1
inchi: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
inchiKey: CIUQDSCDWFSTQR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]1=CC=CC=C1
inchi: InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H
inchiKey: CIUQDSCDWFSTQR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenylene: C1=C[C]=CC=[C]1
smiles_non_kekule: [c]1cc[c]cc1
smiles_kekule: [C]1=CC=[C]C=C1
inchi: InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-2,5-6H
inchiKey: AIESRBVWAFETPR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]1=CC=[C]C=C1
inchi: InChI=1S/C6H4/c1-2-4-6-5-3-1/h1-2,5-6H
inchiKey: AIESRBVWAFETPR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phosphino: [PH2]
smiles_non_kekule: [PH2]
smiles_kekule: [PH2]
inchi: InChI=1S/H2P/h1H2
inchiKey: FVZVCSNXTFCBQU-UHFFFAOYSA-N
smarts: [#15H2]
smarts_isomeric: [#15H2]
smiles_kekule: [PH2]
inchi: InChI=1S/H2P/h1H2
inchiKey: FVZVCSNXTFCBQU-UHFFFAOYSA-N
smarts: [#15H2]
smarts_isomeric: [#15H2]
phosphinyl: [PH2]=O
smiles_non_kekule: O=[PH2]
smiles_kekule: O=[PH2]
inchi: InChI=1S/H2OP/c1-2/h2H2
inchiKey: NRXKEONAFOCNGW-UHFFFAOYSA-N
smarts: [#15H2]=[#8]
smarts_isomeric: [#15H2]=[#8]
smiles_kekule: O=[PH2]
inchi: InChI=1S/H2OP/c1-2/h2H2
inchiKey: NRXKEONAFOCNGW-UHFFFAOYSA-N
smarts: [#15H2]=[#8]
smarts_isomeric: [#15H2]=[#8]
phospho: O=[P](O)O
smiles_non_kekule: O=[P](O)O
smiles_kekule: O=[P](O)O
inchi: InChI=1S/H2O3P/c1-4(2)3/h(H2,1,2,3)
inchiKey: NJRWNWYFPOFDFN-UHFFFAOYSA-N
smarts: [#8]=[#15](-[#8])-[#8]
smarts_isomeric: [#8]=[#15](-[#8])-[#8]
smiles_kekule: O=[P](O)O
inchi: InChI=1S/H2O3P/c1-4(2)3/h(H2,1,2,3)
inchiKey: NJRWNWYFPOFDFN-UHFFFAOYSA-N
smarts: [#8]=[#15](-[#8])-[#8]
smarts_isomeric: [#8]=[#15](-[#8])-[#8]
phosphono: O=[P](O)O
smiles_non_kekule: O=[P](O)O
smiles_kekule: O=[P](O)O
inchi: InChI=1S/H2O3P/c1-4(2)3/h(H2,1,2,3)
inchiKey: NJRWNWYFPOFDFN-UHFFFAOYSA-N
smarts: [#8]=[#15](-[#8])-[#8]
smarts_isomeric: [#8]=[#15](-[#8])-[#8]
smiles_kekule: O=[P](O)O
inchi: InChI=1S/H2O3P/c1-4(2)3/h(H2,1,2,3)
inchiKey: NJRWNWYFPOFDFN-UHFFFAOYSA-N
smarts: [#8]=[#15](-[#8])-[#8]
smarts_isomeric: [#8]=[#15](-[#8])-[#8]
phthaloyl: O=[C]C1=CC=CC=C1[C]=O
smiles_non_kekule: O=[C]c1ccccc1[C]=O
smiles_kekule: O=[C]C1=CC=CC=C1[C]=O
inchi: InChI=1S/C8H4O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
inchiKey: SUZCNPIZPHBIRX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smiles_kekule: O=[C]C1=CC=CC=C1[C]=O
inchi: InChI=1S/C8H4O2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H
inchiKey: SUZCNPIZPHBIRX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
picryl: [O-][N+](C1=CC([N+]([O-])=O)=CC([N+]([O-])=O)=[C]1)=O
smiles_non_kekule: O=[N+]([O-])c1[c]c([N+](=O)[O-])cc([N+](=O)[O-])c1
smiles_kekule: O=[N+]([O-])C1=[C]C([N+](=O)[O-])=CC([N+](=O)[O-])=C1
inchi: InChI=1S/C6H2N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-2H
inchiKey: YFFCAMVNLCYBKQ-UHFFFAOYSA-N
smarts: [#8-]-[#7+](-[#6]1:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:1)=[#8]
smarts_isomeric: [#8-]-[#7+](-[#6]1:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:1)=[#8]
smiles_kekule: O=[N+]([O-])C1=[C]C([N+](=O)[O-])=CC([N+](=O)[O-])=C1
inchi: InChI=1S/C6H2N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-2H
inchiKey: YFFCAMVNLCYBKQ-UHFFFAOYSA-N
smarts: [#8-]-[#7+](-[#6]1:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:1)=[#8]
smarts_isomeric: [#8-]-[#7+](-[#6]1:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:1)=[#8]
pimeloyl: O=[C]CCCCC[C]=O
smiles_non_kekule: O=[C]CCCCC[C]=O
smiles_kekule: O=[C]CCCCC[C]=O
inchi: InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7-9/h1-5H2
inchiKey: VMNQDIWLTPYTOY-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CCCCC[C]=O
inchi: InChI=1S/C7H10O2/c8-6-4-2-1-3-5-7-9/h1-5H2
inchiKey: VMNQDIWLTPYTOY-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
piperidino: [N]1CCCCC1
smiles_non_kekule: C1CC[N]CC1
smiles_kekule: C1CC[N]CC1
inchi: InChI=1S/C5H10N/c1-2-4-6-5-3-1/h1-5H2
inchiKey: KZKRRZFCAYOXQE-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CC[N]CC1
inchi: InChI=1S/C5H10N/c1-2-4-6-5-3-1/h1-5H2
inchiKey: KZKRRZFCAYOXQE-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
pivaloyl: CC(C)(C)[C]=O
smiles_non_kekule: CC(C)(C)[C]=O
smiles_kekule: CC(C)(C)[C]=O
inchi: InChI=1S/C5H9O/c1-5(2,3)4-6/h1-3H3
inchiKey: YQTCQNIPQMJNTI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6]=[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6]=[#8]
smiles_kekule: CC(C)(C)[C]=O
inchi: InChI=1S/C5H9O/c1-5(2,3)4-6/h1-3H3
inchiKey: YQTCQNIPQMJNTI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6]=[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6]=[#8]
prenyl: [CH2]/C=C(C)\C
smiles_non_kekule: [CH2]C=C(C)C
smiles_kekule: [CH2]C=C(C)C
inchi: InChI=1S/C5H9/c1-4-5(2)3/h4H,1H2,2-3H3
inchiKey: ICPOKTZORRQGLK-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]=[#6](-[#6])-[#6]
smiles_kekule: [CH2]C=C(C)C
inchi: InChI=1S/C5H9/c1-4-5(2)3/h4H,1H2,2-3H3
inchiKey: ICPOKTZORRQGLK-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6](-[#6])-[#6]
smarts_isomeric: [#6H2]-[#6]=[#6](-[#6])-[#6]
propargyl: [CH2]C#C
smiles_non_kekule: C#C[CH2]
smiles_kekule: C#C[CH2]
inchi: InChI=1S/C3H3/c1-3-2/h1H,2H2
inchiKey: DITHIFQMPPCBCU-UHFFFAOYSA-N
smarts: [#6H2]-[#6]#[#6]
smarts_isomeric: [#6H2]-[#6]#[#6]
smiles_kekule: C#C[CH2]
inchi: InChI=1S/C3H3/c1-3-2/h1H,2H2
inchiKey: DITHIFQMPPCBCU-UHFFFAOYSA-N
smarts: [#6H2]-[#6]#[#6]
smarts_isomeric: [#6H2]-[#6]#[#6]
1-propenyl: [CH]=CC
smiles_non_kekule: [CH]=CC
smiles_kekule: [CH]=CC
inchi: InChI=1S/C3H5/c1-3-2/h1,3H,2H3
inchiKey: ZLRGTQBGRLOXCT-UHFFFAOYSA-N
smarts: [#6H]=[#6]-[#6]
smarts_isomeric: [#6H]=[#6]-[#6]
smiles_kekule: [CH]=CC
inchi: InChI=1S/C3H5/c1-3-2/h1,3H,2H3
inchiKey: ZLRGTQBGRLOXCT-UHFFFAOYSA-N
smarts: [#6H]=[#6]-[#6]
smarts_isomeric: [#6H]=[#6]-[#6]
2-propenyl: [CH2]C=C
smiles_non_kekule: [CH2]C=C
smiles_kekule: [CH2]C=C
inchi: InChI=1S/C3H5/c1-3-2/h3H,1-2H2
inchiKey: RMRFFCXPLWYOOY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]
smarts_isomeric: [#6H2]-[#6]=[#6]
smiles_kekule: [CH2]C=C
inchi: InChI=1S/C3H5/c1-3-2/h3H,1-2H2
inchiKey: RMRFFCXPLWYOOY-UHFFFAOYSA-N
smarts: [#6H2]-[#6]=[#6]
smarts_isomeric: [#6H2]-[#6]=[#6]
propionyl: O=[C]CC
smiles_non_kekule: CC[C]=O
smiles_kekule: CC[C]=O
inchi: InChI=1S/C3H5O/c1-2-3-4/h2H2,1H3
inchiKey: UFUASNAHBMBJIX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]
smiles_kekule: CC[C]=O
inchi: InChI=1S/C3H5O/c1-2-3-4/h2H2,1H3
inchiKey: UFUASNAHBMBJIX-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]
propoxy: [O]CCC
smiles_non_kekule: CCC[O]
smiles_kekule: CCC[O]
inchi: InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3
inchiKey: JAVBBFXUGDCHLZ-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]
smiles_kekule: CCC[O]
inchi: InChI=1S/C3H7O/c1-2-3-4/h2-3H2,1H3
inchiKey: JAVBBFXUGDCHLZ-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]-[#6]-[#6]-[#6]
propyl: [CH2]CC
smiles_non_kekule: [CH2]CC
smiles_kekule: [CH2]CC
inchi: InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
inchiKey: OCBFFGCSTGGPSQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]
smiles_kekule: [CH2]CC
inchi: InChI=1S/C3H7/c1-3-2/h1,3H2,2H3
inchiKey: OCBFFGCSTGGPSQ-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]
propylidene: [CH]CC
smiles_non_kekule: [CH]CC
smiles_kekule: [CH]CC
inchi: InChI=1S/C3H6/c1-3-2/h1H,3H2,2H3
inchiKey: OSFBJERFMQCEQY-UHFFFAOYSA-N
smarts: [#6H]-[#6]-[#6]
smarts_isomeric: [#6H]-[#6]-[#6]
smiles_kekule: [CH]CC
inchi: InChI=1S/C3H6/c1-3-2/h1H,3H2,2H3
inchiKey: OSFBJERFMQCEQY-UHFFFAOYSA-N
smarts: [#6H]-[#6]-[#6]
smarts_isomeric: [#6H]-[#6]-[#6]
pyrryl: N1[C]=CC=C1
smiles_non_kekule: [c]1ccc[nH]1
smiles_kekule: [C]1=CC=CN1
inchi: InChI=1S/C4H4N/c1-2-4-5-3-1/h1-3,5H
inchiKey: HPVLTCVIGICMSV-UHFFFAOYSA-N
smarts: [#7H]1:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7H]1:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]1=CC=CN1
inchi: InChI=1S/C4H4N/c1-2-4-5-3-1/h1-3,5H
inchiKey: HPVLTCVIGICMSV-UHFFFAOYSA-N
smarts: [#7H]1:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#7H]1:[#6]:[#6]:[#6]:[#6]:1
salicyloyl: OC1=CC=CC=C1[C]=O
smiles_non_kekule: O=[C]c1ccccc1O
smiles_kekule: O=[C]C1=CC=CC=C1O
inchi: InChI=1S/C7H5O2/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
inchiKey: XFFRMKRRNBORDM-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smiles_kekule: O=[C]C1=CC=CC=C1O
inchi: InChI=1S/C7H5O2/c8-5-6-3-1-2-4-7(6)9/h1-4,9H
inchiKey: XFFRMKRRNBORDM-UHFFFAOYSA-N
smarts: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
smarts_isomeric: [#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#8]
selenyl: [SeH]
smiles_non_kekule: [SeH]
smiles_kekule: [SeH]
inchi: InChI=1S/HSe/h1H
inchiKey: VUGWMQXJZSOYNI-UHFFFAOYSA-N
smarts: [SeH]
smarts_isomeric: [SeH]
smiles_kekule: [SeH]
inchi: InChI=1S/HSe/h1H
inchiKey: VUGWMQXJZSOYNI-UHFFFAOYSA-N
smarts: [SeH]
smarts_isomeric: [SeH]
seryl: N[C@@H](CO)[C]=O
smiles_non_kekule: N[C@H]([C]=O)CO
smiles_kekule: N[C@H]([C]=O)CO
inchi: InChI=1S/C3H6NO2/c4-3(1-5)2-6/h3,5H,1,4H2/t3-/m0/s1
inchiKey: JHOHPIVAXRTWDZ-VKHMYHEASA-N
smarts: [#7]-[#6H](-[#6]-[#8])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#8])-[#6]=[#8]
smiles_kekule: N[C@H]([C]=O)CO
inchi: InChI=1S/C3H6NO2/c4-3(1-5)2-6/h3,5H,1,4H2/t3-/m0/s1
inchiKey: JHOHPIVAXRTWDZ-VKHMYHEASA-N
smarts: [#7]-[#6H](-[#6]-[#8])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6]-[#8])-[#6]=[#8]
siloxy: [O][SiH3]
smiles_non_kekule: [O][SiH3]
smiles_kekule: [O][SiH3]
inchi: InChI=1S/H3OSi/c1-2/h2H3
inchiKey: UXMAWJKSGBRJKV-UHFFFAOYSA-N
smarts: [#8]-[SiH3]
smarts_isomeric: [#8]-[SiH3]
smiles_kekule: [O][SiH3]
inchi: InChI=1S/H3OSi/c1-2/h2H3
inchiKey: UXMAWJKSGBRJKV-UHFFFAOYSA-N
smarts: [#8]-[SiH3]
smarts_isomeric: [#8]-[SiH3]
silyl: [SiH3]
smiles_non_kekule: [SiH3]
smiles_kekule: [SiH3]
inchi: InChI=1S/H3Si/h1H3
inchiKey: OLRJXMHANKMLTD-UHFFFAOYSA-N
smarts: [SiH3]
smarts_isomeric: [SiH3]
smiles_kekule: [SiH3]
inchi: InChI=1S/H3Si/h1H3
inchiKey: OLRJXMHANKMLTD-UHFFFAOYSA-N
smarts: [SiH3]
smarts_isomeric: [SiH3]
silyene: [SiH2]
smiles_non_kekule: [SiH2]
smiles_kekule: [SiH2]
inchi: InChI=1S/H2Si/h1H2
inchiKey: XMIJDTGORVPYLW-UHFFFAOYSA-N
smarts: [SiH2]
smarts_isomeric: [SiH2]
smiles_kekule: [SiH2]
inchi: InChI=1S/H2Si/h1H2
inchiKey: XMIJDTGORVPYLW-UHFFFAOYSA-N
smarts: [SiH2]
smarts_isomeric: [SiH2]
sorboyl: CC=CC=CC(O)=O
smiles_non_kekule: CC=CC=CC(=O)O
smiles_kekule: CC=CC=CC(=O)O
inchi: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
inchiKey: WSWCOQWTEOXDQX-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]-[#6]=[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]=[#6]-[#6]=[#6]-[#6](-[#8])=[#8]
smiles_kekule: CC=CC=CC(=O)O
inchi: InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)
inchiKey: WSWCOQWTEOXDQX-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]-[#6]=[#6]-[#6](-[#8])=[#8]
smarts_isomeric: [#6]-[#6]=[#6]-[#6]=[#6]-[#6](-[#8])=[#8]
stearoyl: CCCCCCCCCCCCCCCCC[C]=O
smiles_non_kekule: CCCCCCCCCCCCCCCCC[C]=O
smiles_kekule: CCCCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C18H35O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
inchiKey: GCVXGRDQZGQPOB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: CCCCCCCCCCCCCCCCC[C]=O
inchi: InChI=1S/C18H35O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h2-17H2,1H3
inchiKey: GCVXGRDQZGQPOB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
stearyl: [CH2]CCCCCCCCCCCCCCCCC
smiles_non_kekule: [CH2]CCCCCCCCCCCCCCCCC
smiles_kekule: [CH2]CCCCCCCCCCCCCCCCC
inchi: InChI=1S/C18H37/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1,3-18H2,2H3
inchiKey: MDLWEBWGXACWGE-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: [CH2]CCCCCCCCCCCCCCCCC
inchi: InChI=1S/C18H37/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h1,3-18H2,2H3
inchiKey: MDLWEBWGXACWGE-UHFFFAOYSA-N
smarts: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6H2]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]
styryl: [CH]=CC1=CC=CC=C1
smiles_non_kekule: [CH]=Cc1ccccc1
smiles_kekule: [CH]=CC1=CC=CC=C1
inchi: InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H
inchiKey: XXZXPSKZWQWGKG-UHFFFAOYSA-N
smarts: [#6H]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH]=CC1=CC=CC=C1
inchi: InChI=1S/C8H7/c1-2-8-6-4-3-5-7-8/h1-7H
inchiKey: XXZXPSKZWQWGKG-UHFFFAOYSA-N
smarts: [#6H]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]=[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
suberoyl: O=[C]CCCCCC[C]=O
smiles_non_kekule: O=[C]CCCCCC[C]=O
smiles_kekule: O=[C]CCCCCC[C]=O
inchi: InChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
inchiKey: HRCIPQFPQWPNSL-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CCCCCC[C]=O
inchi: InChI=1S/C8H12O2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
inchiKey: HRCIPQFPQWPNSL-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]=[#8]
succinyl: O=[C]CC[C]=O
smiles_non_kekule: O=[C]CC[C]=O
smiles_kekule: O=[C]CC[C]=O
inchi: InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-2H2
inchiKey: NOSOEJSZWOKISI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]=[#8]
smiles_kekule: O=[C]CC[C]=O
inchi: InChI=1S/C4H4O2/c5-3-1-2-4-6/h1-2H2
inchiKey: NOSOEJSZWOKISI-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]=[#8]
sulfamino: [NH]S(=O)(O)=O
smiles_non_kekule: [NH]S(=O)(=O)O
smiles_kekule: [NH]S(=O)(=O)O
inchi: InChI=1S/H2NO3S/c1-5(2,3)4/h1H,(H,2,3,4)
inchiKey: ITWDDPVXHOXFOB-UHFFFAOYSA-N
smarts: [#7H]-[#16](=[#8])(-[#8])=[#8]
smarts_isomeric: [#7H]-[#16](=[#8])(-[#8])=[#8]
smiles_kekule: [NH]S(=O)(=O)O
inchi: InChI=1S/H2NO3S/c1-5(2,3)4/h1H,(H,2,3,4)
inchiKey: ITWDDPVXHOXFOB-UHFFFAOYSA-N
smarts: [#7H]-[#16](=[#8])(-[#8])=[#8]
smarts_isomeric: [#7H]-[#16](=[#8])(-[#8])=[#8]
sulfamoyl: O=[S](N)=O
smiles_non_kekule: N[S](=O)=O
smiles_kekule: N[S](=O)=O
inchi: InChI=1S/H2NO2S/c1-4(2)3/h(H2,1,2,3)
inchiKey: RZTIGQMEMMYINC-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#7])=[#8]
smarts_isomeric: [#8]=[#16](-[#7])=[#8]
smiles_kekule: N[S](=O)=O
inchi: InChI=1S/H2NO2S/c1-4(2)3/h(H2,1,2,3)
inchiKey: RZTIGQMEMMYINC-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#7])=[#8]
smarts_isomeric: [#8]=[#16](-[#7])=[#8]
sulfanilyl: O=[S](C1=CC=C(N)C=C1)=O
smiles_non_kekule: Nc1ccc([S](=O)=O)cc1
smiles_kekule: NC1=CC=C([S](=O)=O)C=C1
inchi: InChI=1S/C6H6NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,7H2
inchiKey: FWCWCIZNSHDOGX-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#7]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#7]):[#6]:[#6]:1)=[#8]
smiles_kekule: NC1=CC=C([S](=O)=O)C=C1
inchi: InChI=1S/C6H6NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4H,7H2
inchiKey: FWCWCIZNSHDOGX-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#7]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#7]):[#6]:[#6]:1)=[#8]
sulfeno: [S]O
smiles_non_kekule: O[S]
smiles_kekule: O[S]
inchi: InChI=1S/HOS/c1-2/h1H
inchiKey: ZXYFGZNMDRNOGQ-UHFFFAOYSA-N
smarts: [#16]-[#8]
smarts_isomeric: [#16]-[#8]
smiles_kekule: O[S]
inchi: InChI=1S/HOS/c1-2/h1H
inchiKey: ZXYFGZNMDRNOGQ-UHFFFAOYSA-N
smarts: [#16]-[#8]
smarts_isomeric: [#16]-[#8]
sulfhydryl: [SH]
smiles_non_kekule: [SH]
smiles_kekule: [SH]
inchi: InChI=1S/HS/h1H
inchiKey: PXQLVRUNWNTZOS-UHFFFAOYSA-N
smarts: [#16H]
smarts_isomeric: [#16H]
smiles_kekule: [SH]
inchi: InChI=1S/HS/h1H
inchiKey: PXQLVRUNWNTZOS-UHFFFAOYSA-N
smarts: [#16H]
smarts_isomeric: [#16H]
sulfinyl: S=O
smiles_non_kekule: O=S
smiles_kekule: O=S
inchi: InChI=1S/OS/c1-2
inchiKey: XTQHKBHJIVJGKJ-UHFFFAOYSA-N
smarts: [#16]=[#8]
smarts_isomeric: [#16]=[#8]
smiles_kekule: O=S
inchi: InChI=1S/OS/c1-2
inchiKey: XTQHKBHJIVJGKJ-UHFFFAOYSA-N
smarts: [#16]=[#8]
smarts_isomeric: [#16]=[#8]
sulfo: O=[S](O)=O
smiles_non_kekule: O=[S](=O)O
smiles_kekule: O=[S](=O)O
inchi: InChI=1S/HO3S/c1-4(2)3/h(H,1,2,3)
inchiKey: IYLJUMIQCMKJHF-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#8])=[#8]
smarts_isomeric: [#8]=[#16](-[#8])=[#8]
smiles_kekule: O=[S](=O)O
inchi: InChI=1S/HO3S/c1-4(2)3/h(H,1,2,3)
inchiKey: IYLJUMIQCMKJHF-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#8])=[#8]
smarts_isomeric: [#8]=[#16](-[#8])=[#8]
sulfonyl: O=S=O
smiles_non_kekule: O=S=O
smiles_kekule: O=S=O
inchi: InChI=1S/O2S/c1-3-2
inchiKey: RAHZWNYVWXNFOC-UHFFFAOYSA-N
smarts: [#8]=[#16]=[#8]
smarts_isomeric: [#8]=[#16]=[#8]
smiles_kekule: O=S=O
inchi: InChI=1S/O2S/c1-3-2
inchiKey: RAHZWNYVWXNFOC-UHFFFAOYSA-N
smarts: [#8]=[#16]=[#8]
smarts_isomeric: [#8]=[#16]=[#8]
terephthaloyl: O=[C]C1=CC=C([C]=O)C=C1
smiles_non_kekule: O=[C]c1ccc([C]=O)cc1
smiles_kekule: O=[C]C1=CC=C([C]=O)C=C1
inchi: InChI=1S/C8H4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
inchiKey: GZDTWTRECSTKAA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smiles_kekule: O=[C]C1=CC=C([C]=O)C=C1
inchi: InChI=1S/C8H4O2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H
inchiKey: GZDTWTRECSTKAA-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
tetramethylene: CCCC
smiles_non_kekule: CCCC
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCC
inchi: InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3
inchiKey: IJDNQMDRQITEOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]
thienyl: [C]1=CC=CS1
smiles_non_kekule: [c]1cccs1
smiles_kekule: [C]1=CC=CS1
inchi: InChI=1S/C4H3S/c1-2-4-5-3-1/h1-3H
inchiKey: AYLIEDQYYJIGDP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: [C]1=CC=CS1
inchi: InChI=1S/C4H3S/c1-2-4-5-3-1/h1-3H
inchiKey: AYLIEDQYYJIGDP-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
thiocarbonyl: [CH]=S
smiles_non_kekule: [CH]=S
smiles_kekule: [CH]=S
inchi: InChI=1S/CHS/c1-2/h1H
inchiKey: RIFHJAODNHLCBH-UHFFFAOYSA-N
smarts: [#6H]=[#16]
smarts_isomeric: [#6H]=[#16]
smiles_kekule: [CH]=S
inchi: InChI=1S/CHS/c1-2/h1H
inchiKey: RIFHJAODNHLCBH-UHFFFAOYSA-N
smarts: [#6H]=[#16]
smarts_isomeric: [#6H]=[#16]
thiocarboxy: S=[C]O
smiles_non_kekule: O[C]=S
smiles_kekule: O[C]=S
inchi: InChI=1S/CHOS/c2-1-3/h(H,2,3)
inchiKey: JHBZTUAPQNXDSK-UHFFFAOYSA-N
smarts: [#16]=[#6]-[#8]
smarts_isomeric: [#16]=[#6]-[#8]
smiles_kekule: O[C]=S
inchi: InChI=1S/CHOS/c2-1-3/h(H,2,3)
inchiKey: JHBZTUAPQNXDSK-UHFFFAOYSA-N
smarts: [#16]=[#6]-[#8]
smarts_isomeric: [#16]=[#6]-[#8]
thiocyanato: [S]C#N
smiles_non_kekule: N#C[S]
smiles_kekule: N#C[S]
inchi: InChI=1S/CNS/c2-1-3
inchiKey: NYAZXHASVIWIRJ-UHFFFAOYSA-N
smarts: [#16]-[#6]#[#7]
smarts_isomeric: [#16]-[#6]#[#7]
smiles_kekule: N#C[S]
inchi: InChI=1S/CNS/c2-1-3
inchiKey: NYAZXHASVIWIRJ-UHFFFAOYSA-N
smarts: [#16]-[#6]#[#7]
smarts_isomeric: [#16]-[#6]#[#7]
thionyl: S=O
smiles_non_kekule: O=S
smiles_kekule: O=S
inchi: InChI=1S/OS/c1-2
inchiKey: XTQHKBHJIVJGKJ-UHFFFAOYSA-N
smarts: [#16]=[#8]
smarts_isomeric: [#16]=[#8]
smiles_kekule: O=S
inchi: InChI=1S/OS/c1-2
inchiKey: XTQHKBHJIVJGKJ-UHFFFAOYSA-N
smarts: [#16]=[#8]
smarts_isomeric: [#16]=[#8]
threonyl: N[C@@H]([C@H](O)C)[C]=O
smiles_non_kekule: C[C@@H](O)[C@H](N)[C]=O
smiles_kekule: C[C@@H](O)[C@H](N)[C]=O
inchi: InChI=1S/C4H8NO2/c1-3(7)4(5)2-6/h3-4,7H,5H2,1H3/t3-,4-/m1/s1
inchiKey: LBNOHMKSMASMIG-QWWZWVQMSA-N
smarts: [#7]-[#6H](-[#6H](-[#8])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6@H](-[#8])-[#6])-[#6]=[#8]
smiles_kekule: C[C@@H](O)[C@H](N)[C]=O
inchi: InChI=1S/C4H8NO2/c1-3(7)4(5)2-6/h3-4,7H,5H2,1H3/t3-,4-/m1/s1
inchiKey: LBNOHMKSMASMIG-QWWZWVQMSA-N
smarts: [#7]-[#6H](-[#6H](-[#8])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6@H](-[#8])-[#6])-[#6]=[#8]
toluidino: [NH]C1=CC=C(C)C=C1
smiles_non_kekule: Cc1ccc([NH])cc1
smiles_kekule: CC1=CC=C([NH])C=C1
inchi: InChI=1S/C7H8N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: XANOUUABLVQSEY-UHFFFAOYSA-N
smarts: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C([NH])C=C1
inchi: InChI=1S/C7H8N/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3
inchiKey: XANOUUABLVQSEY-UHFFFAOYSA-N
smarts: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
toluoyl: CC1=CC=C([C]=O)C=C1
smiles_non_kekule: Cc1ccc([C]=O)cc1
smiles_kekule: CC1=CC=C([C]=O)C=C1
inchi: InChI=1S/C8H7O/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
inchiKey: GLEZJVLBKVYSTF-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C([C]=O)C=C1
inchi: InChI=1S/C8H7O/c1-7-2-4-8(6-9)5-3-7/h2-5H,1H3
inchiKey: GLEZJVLBKVYSTF-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6]=[#8]):[#6]:[#6]:1
tolyl: CC1=CC=[C]C=C1
smiles_non_kekule: Cc1cc[c]cc1
smiles_kekule: CC1=CC=[C]C=C1
inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h3-6H,1H3
inchiKey: HCBPHBQMSDVIPZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=CC=[C]C=C1
inchi: InChI=1S/C7H7/c1-7-5-3-2-4-6-7/h3-6H,1H3
inchiKey: HCBPHBQMSDVIPZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
alpha-tolyl: [C]C1=CC=CC=C1
smiles_non_kekule: [C]c1ccccc1
smiles_kekule: [C]C1=CC=CC=C1
inchi: InChI=1S/C7H5/c1-7-5-3-2-4-6-7/h2-6H
inchiKey: BWDKGSMUZMQRCK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [C]C1=CC=CC=C1
inchi: InChI=1S/C7H5/c1-7-5-3-2-4-6-7/h2-6H
inchiKey: BWDKGSMUZMQRCK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
tolylene: [CH]C1=CC=CC=C1
smiles_non_kekule: [CH]c1ccccc1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: [CH]C1=CC=CC=C1
inchi: InChI=1S/C7H6/c1-7-5-3-2-4-6-7/h1-6H
inchiKey: YJLSVCJDMFHEHC-UHFFFAOYSA-N
smarts: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6H]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
tosyl: O=[S](C1=CC=C(C)C=C1)=O
smiles_non_kekule: Cc1ccc([S](=O)=O)cc1
smiles_kekule: CC1=CC=C([S](=O)=O)C=C1
inchi: InChI=1S/C7H7O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3
inchiKey: OHJXSEODCOULCR-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1)=[#8]
smiles_kekule: CC1=CC=C([S](=O)=O)C=C1
inchi: InChI=1S/C7H7O2S/c1-6-2-4-7(5-3-6)10(8)9/h2-5H,1H3
inchiKey: OHJXSEODCOULCR-UHFFFAOYSA-N
smarts: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1)=[#8]
smarts_isomeric: [#8]=[#16](-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1)=[#8]
triazano: [NH]N[NH]
smiles_non_kekule: [NH]N[NH]
smiles_kekule: [NH]N[NH]
inchi: InChI=1S/H3N3/c1-3-2/h1-3H
inchiKey: VAIXWGCPJZFGGP-UHFFFAOYSA-N
smarts: [#7H]-[#7]-[#7H]
smarts_isomeric: [#7H]-[#7]-[#7H]
smiles_kekule: [NH]N[NH]
inchi: InChI=1S/H3N3/c1-3-2/h1-3H
inchiKey: VAIXWGCPJZFGGP-UHFFFAOYSA-N
smarts: [#7H]-[#7]-[#7H]
smarts_isomeric: [#7H]-[#7]-[#7H]
trimethylene: CCC
smiles_non_kekule: CCC
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
smiles_kekule: CCC
inchi: InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
inchiKey: ATUOYWHBWRKTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]
trityl: [C](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: c1ccc([C](c2ccccc2)c2ccccc2)cc1
smiles_kekule: C1=CC=C([C](C2=CC=CC=C2)C2=CC=CC=C2)C=C1
inchi: InChI=1S/C19H15/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
inchiKey: OHSJPLSEQNCRLW-UHFFFAOYSA-N
smarts: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C([C](C2=CC=CC=C2)C2=CC=CC=C2)C=C1
inchi: InChI=1S/C19H15/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
inchiKey: OHSJPLSEQNCRLW-UHFFFAOYSA-N
smarts: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
valeryl: O=[C]CCCC
smiles_non_kekule: CCCC[C]=O
smiles_kekule: CCCC[C]=O
inchi: InChI=1S/C5H9O/c1-2-3-4-5-6/h2-4H2,1H3
inchiKey: IXAXVYMFIJYCSG-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCC[C]=O
inchi: InChI=1S/C5H9O/c1-2-3-4-5-6/h2-4H2,1H3
inchiKey: IXAXVYMFIJYCSG-UHFFFAOYSA-N
smarts: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#8]=[#6]-[#6]-[#6]-[#6]-[#6]
valyl: N[C@@H](C(C)C)[C]=O
smiles_non_kekule: CC(C)[C@H](N)[C]=O
smiles_kekule: CC(C)[C@H](N)[C]=O
inchi: InChI=1S/C5H10NO/c1-4(2)5(6)3-7/h4-5H,6H2,1-2H3/t5-/m1/s1
inchiKey: AZMKLWDRMGVETL-RXMQYKEDSA-N
smarts: [#7]-[#6H](-[#6](-[#6])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6]=[#8]
smiles_kekule: CC(C)[C@H](N)[C]=O
inchi: InChI=1S/C5H10NO/c1-4(2)5(6)3-7/h4-5H,6H2,1-2H3/t5-/m1/s1
inchiKey: AZMKLWDRMGVETL-RXMQYKEDSA-N
smarts: [#7]-[#6H](-[#6](-[#6])-[#6])-[#6]=[#8]
smarts_isomeric: [#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6]=[#8]
vinyl: [CH]=C
smiles_non_kekule: [CH]=C
smiles_kekule: [CH]=C
inchi: InChI=1S/C2H3/c1-2/h1H,2H2
inchiKey: ORGHESHFQPYLAO-UHFFFAOYSA-N
smarts: [#6H]=[#6]
smarts_isomeric: [#6H]=[#6]
smiles_kekule: [CH]=C
inchi: InChI=1S/C2H3/c1-2/h1H,2H2
inchiKey: ORGHESHFQPYLAO-UHFFFAOYSA-N
smarts: [#6H]=[#6]
smarts_isomeric: [#6H]=[#6]
vinylidene: [C]=C
smiles_non_kekule: [C]=C
smiles_kekule: [C]=C
inchi: InChI=1S/C2H2/c1-2/h1H2
inchiKey: SNVLJLYUUXKWOJ-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: [C]=C
inchi: InChI=1S/C2H2/c1-2/h1H2
inchiKey: SNVLJLYUUXKWOJ-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
xylidino: [NH]C1=CC=C(C)C=C1C
smiles_non_kekule: Cc1ccc([NH])c(C)c1
smiles_kekule: CC1=CC=C([NH])C(C)=C1
inchi: InChI=1S/C8H10N/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
inchiKey: RTRRUBOJVHELPD-UHFFFAOYSA-N
smarts: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1-[#6]
smarts_isomeric: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1-[#6]
smiles_kekule: CC1=CC=C([NH])C(C)=C1
inchi: InChI=1S/C8H10N/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
inchiKey: RTRRUBOJVHELPD-UHFFFAOYSA-N
smarts: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1-[#6]
smarts_isomeric: [#7H]-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1-[#6]
xylyl: CC1=CC=[C]C(C)=C1
smiles_non_kekule: Cc1[c]ccc(C)c1
smiles_kekule: CC1=CC(C)=CC=[C]1
inchi: InChI=1S/C8H9/c1-7-4-3-5-8(2)6-7/h3-4,6H,1-2H3
inchiKey: KCVDYBUYBYTWQA-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smiles_kekule: CC1=CC(C)=CC=[C]1
inchi: InChI=1S/C8H9/c1-7-4-3-5-8(2)6-7/h3-4,6H,1-2H3
inchiKey: KCVDYBUYBYTWQA-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]):[#6]:1
xylylene: NCC1=CC=CC(CN)=C1
smiles_non_kekule: NCc1cccc(CN)c1
smiles_kekule: NCC1=CC=CC(CN)=C1
inchi: InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
inchiKey: FDLQZKYLHJJBHD-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#7]):[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#7]):[#6]:1
smiles_kekule: NCC1=CC=CC(CN)=C1
inchi: InChI=1S/C8H12N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,5-6,9-10H2
inchiKey: FDLQZKYLHJJBHD-UHFFFAOYSA-N
smarts: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#7]):[#6]:1
smarts_isomeric: [#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6](-[#6]-[#7]):[#6]:1
problem_type: 17/25 (loop 0/0)
[15:20:57] ERROR: Unsupported in this mode element '*' [15:20:57] Invalid InChI prefix in generating InChI Key [15:20:57] WARNING: Charges were rearranged [15:20:57] SMILES Parse Error: syntax error while parsing: C&1&1&1&1 [15:20:57] SMILES Parse Error: Failed parsing SMILES 'C&1&1&1&1' for input: 'C&1&1&1&1' [15:20:57] WARNING: Charges were rearranged [15:20:57] WARNING: Proton(s) added/removed [15:20:57] SMILES Parse Error: syntax error while parsing: C&1&1&1 [15:20:57] SMILES Parse Error: Failed parsing SMILES 'C&1&1&1' for input: 'C&1&1&1' [15:20:57] WARNING: Proton(s) added/removed [15:20:57] WARNING: Accepted unusual valence(s): N+1(3) [15:20:57] WARNING: Charges were rearranged [15:20:57] WARNING: Omitted undefined stereo [15:20:57] SMILES Parse Error: syntax error while parsing: c1ccccc1C&1&1 [15:20:57] SMILES Parse Error: Failed parsing SMILES 'c1ccccc1C&1&1' for input: 'c1ccccc1C&1&1'
Problem Template: _problem_open_smiles_functional_groups
[15:20:57] Explicit valence for atom # 1 N, 4, is greater than permitted
Write structure of open smiles functional groups molecules.
Answer:
structure of open smiles functional groups molecules:
1,1,1-trifluoroethane: CC(F)(F)F
1,1'-biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
1H-indene: C1(CC=C2)=C2C=CC=C1
1H-pyrrole: [NH]1CCCC1
2-butyne: CC#CC
2-ethyl-1-butanol: CCC(CC)CO
2-methylpenta-2,3-diene: CC=C=C(C)C
(E)-1,2-dimethyldiazene: C/N=N/C
N,N-dimethylacetamide: CC(N(C)C)=O
N-methylpropan-2-imine: C/C(C)=N/C
(Z)-N,N,N'-trimethylacetimidamide: C/C(N(C)C)=N/C
acetic anydride: CC(=O)OC(=O)C
acyl bromide: C(=O)Br
acyl chloride: C(=O)Cl
acyl fluoride: C(=O)F
acyl iodide: C(=O)I
aldehyde: CC=O
amide: C(=O)N
amino: *N
anthracene: C12=CC=CC=C1C=C3C(C=CC=C3)=C2
azide: C([N-][N+]#N)
benzene: C1=CC=CC=C1
benzene thiol: C1=CC=C(C=C1)S
bicyclohexyl: C1CCCCC1C1CCCCC1
bromine: Br
but-1-ene: CCC=C
but-1-yne: CCC#C
carbon dioxide: O=C=O
carboxylic acid: C(=O)O
chlorine: Cl
chloromethyl methyl ether: COCCl
cyclobutadiene: C1=CC=C1
cyclobutane: C1CCC1
cycloheptane: C1CCCCCC1
cyclohexane: C1CCCCC1
cyclohexa-1,3-diene: C1=CCCC=C1
cyclohexa-1,4-diene: C1=CCC=CC1
cyclohexene: C=1CCCCC=1
cyclopentane: C1CCCC1
cyclopenta-1,3-diene: C1=CCC=C1
cyclopropane: C1CC1
cyclopropene: C1=CC1
deuteroethane: [2H][CH2]C
dimethyl ether: COC
diethyl ether: CCOCC
diisopropyl ether: CC(C)OC(C)C
diazomethane: C=[N+]=[N-]
diammonium thiosulfate: [NH4+].[NH4+].[O-]S(=O)(=O)[S-]
enamine: N
ethane: CC
ethanethiol: CCS
ethanol: CCO
ethene: C=C
ether: COC
ester: C(=O)OC
fluorine: F
formaldehyde: C=O
furan: C1OC=CC=1
hydrogen cyanide: C#N
hydroxide: [OH-]
hydroxyl amine: NO
indane: C1=CC=CC(CCC2)=C12
ketone: CC(=O)C
methane: C
methanethiol: CS
methyl acetate: CC(OC)=O
methyl pyrrole: CN1CCCC1
methyl tert-butyl ether: CC(C)(C)OC
naphthalene: C12=CC=CC=C1C=CC=C2
nitro: [N+](=O)[O-]
nitromethane: C[N+]([O-])=O
pentalene: C12=CC=CC1=CC=C2
perhydroisoquinoline: N1CC2CCCC2CC1
phenol: OC1CCCCC1
phenyl: C=1(C=CC=CC1)
primary alcohol: O
primary amine: N
propan-2-one: CC(C)=O
propanol: CCC=O
prop-1-ene: CC=C
prop-1-yne: CC#C
pyridine: N1CCCCC1
secondary amine: NC
spiro[5.5]undecane: C12(CCCCC1)CCCCC2
sulfoxide: S(=O)(=O)
tetramethylammonium: C[N+](C)(C)C
thiol: S
thiosulfate: OS(=O)(=S)O
trimethylamine: CN(C)C
triphenylene: C1(C=CC=C2)=C2C(C=CC=C3)=C3C4=C1C=CC=C4
Solution:
structure of open smiles functional groups molecules:
1,1,1-trifluoroethane: CC(F)(F)F
smiles_non_kekule: CC(F)(F)F
smiles_kekule: CC(F)(F)F
inchi: InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchiKey: UJPMYEOUBPIPHQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: CC(F)(F)F
inchi: InChI=1S/C2H3F3/c1-2(3,4)5/h1H3
inchiKey: UJPMYEOUBPIPHQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6](-[#9])(-[#9])-[#9]
1,1'-biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
smiles_non_kekule: c1ccc(-c2ccccc2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
1H-indene: C1(CC=C2)=C2C=CC=C1
smiles_non_kekule: C1=Cc2ccccc2C1
smiles_kekule: C1=CC2=C(C=CC=C2)C1
inchi: InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
inchiKey: YBYIRNPNPLQARY-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC2=C(C=CC=C2)C1
inchi: InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
inchiKey: YBYIRNPNPLQARY-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12-[#6]-[#6]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2
1H-pyrrole: [NH]1CCCC1
smiles_non_kekule: C1CCNC1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#7H]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7H]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#7H]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7H]1-[#6]-[#6]-[#6]-[#6]-1
2-butyne: CC#CC
smiles_non_kekule: CC#CC
smiles_kekule: CC#CC
inchi: InChI=1S/C4H6/c1-3-4-2/h1-2H3
inchiKey: XNMQEEKYCVKGBD-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]-[#6]
smarts_isomeric: [#6]-[#6]#[#6]-[#6]
smiles_kekule: CC#CC
inchi: InChI=1S/C4H6/c1-3-4-2/h1-2H3
inchiKey: XNMQEEKYCVKGBD-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]-[#6]
smarts_isomeric: [#6]-[#6]#[#6]-[#6]
2-ethyl-1-butanol: CCC(CC)CO
smiles_non_kekule: CCC(CC)CO
smiles_kekule: CCC(CC)CO
inchi: InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
inchiKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])-[#6]-[#8]
smiles_kekule: CCC(CC)CO
inchi: InChI=1S/C6H14O/c1-3-6(4-2)5-7/h6-7H,3-5H2,1-2H3
inchiKey: TZYRSLHNPKPEFV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])-[#6]-[#8]
2-methylpenta-2,3-diene: CC=C=C(C)C
smiles_non_kekule: CC=C=C(C)C
smiles_kekule: CC=C=C(C)C
inchi: InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-3H3
inchiKey: JWMDOGMKTRMFDS-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]=[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]=[#6]=[#6](-[#6])-[#6]
smiles_kekule: CC=C=C(C)C
inchi: InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-3H3
inchiKey: JWMDOGMKTRMFDS-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]=[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]=[#6]=[#6](-[#6])-[#6]
(E)-1,2-dimethyldiazene: C/N=N/C
smiles_non_kekule: C/N=N/C
smiles_kekule: C/N=N/C
inchi: InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+
inchiKey: JCCAVOLDXDEODY-ONEGZZNKSA-N
smarts: [#6]-[#7]=[#7]-[#6]
smarts_isomeric: [#6]/[#7]=[#7]/[#6]
smiles_kekule: C/N=N/C
inchi: InChI=1S/C2H6N2/c1-3-4-2/h1-2H3/b4-3+
inchiKey: JCCAVOLDXDEODY-ONEGZZNKSA-N
smarts: [#6]-[#7]=[#7]-[#6]
smarts_isomeric: [#6]/[#7]=[#7]/[#6]
N,N-dimethylacetamide: CC(N(C)C)=O
smiles_non_kekule: CC(=O)N(C)C
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6])-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6])-[#6])=[#8]
smiles_kekule: CC(=O)N(C)C
inchi: InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
inchiKey: FXHOOIRPVKKKFG-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6])-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6])-[#6])=[#8]
N-methylpropan-2-imine: C/C(C)=N/C
smiles_non_kekule: CN=C(C)C
smiles_kekule: CN=C(C)C
inchi: InChI=1S/C4H9N/c1-4(2)5-3/h1-3H3
inchiKey: GPASKFIFXOCRNP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])=[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])=[#7]-[#6]
smiles_kekule: CN=C(C)C
inchi: InChI=1S/C4H9N/c1-4(2)5-3/h1-3H3
inchiKey: GPASKFIFXOCRNP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])=[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])=[#7]-[#6]
(Z)-N,N,N'-trimethylacetimidamide: C/C(N(C)C)=N/C
smiles_non_kekule: C/N=C(/C)N(C)C
smiles_kekule: C/N=C(/C)N(C)C
inchi: InChI=1S/C5H12N2/c1-5(6-2)7(3)4/h1-4H3/b6-5-
inchiKey: UCBFBQXXPWLTSZ-WAYWQWQTSA-N
smarts: [#6]-[#6](-[#7](-[#6])-[#6])=[#7]-[#6]
smarts_isomeric: [#6]/[#6](-[#7](-[#6])-[#6])=[#7]/[#6]
smiles_kekule: C/N=C(/C)N(C)C
inchi: InChI=1S/C5H12N2/c1-5(6-2)7(3)4/h1-4H3/b6-5-
inchiKey: UCBFBQXXPWLTSZ-WAYWQWQTSA-N
smarts: [#6]-[#6](-[#7](-[#6])-[#6])=[#7]-[#6]
smarts_isomeric: [#6]/[#6](-[#7](-[#6])-[#6])=[#7]/[#6]
acetic anydride: CC(=O)OC(=O)C
smiles_non_kekule: CC(=O)OC(C)=O
smiles_kekule: CC(=O)OC(C)=O
inchi: InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
inchiKey: WFDIJRYMOXRFFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CC(=O)OC(C)=O
inchi: InChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
inchiKey: WFDIJRYMOXRFFG-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6](=[#8])-[#6]
acyl bromide: C(=O)Br
smiles_non_kekule: O=CBr
smiles_kekule: O=CBr
inchi: InChI=1S/CHBrO/c2-1-3/h1H
inchiKey: AIFARXRIYKCEEV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#35]
smarts_isomeric: [#6](=[#8])-[#35]
smiles_kekule: O=CBr
inchi: InChI=1S/CHBrO/c2-1-3/h1H
inchiKey: AIFARXRIYKCEEV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#35]
smarts_isomeric: [#6](=[#8])-[#35]
acyl chloride: C(=O)Cl
smiles_non_kekule: O=CCl
smiles_kekule: O=CCl
inchi: InChI=1S/CHClO/c2-1-3/h1H
inchiKey: GFAUNYMRSKVDJL-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#17]
smarts_isomeric: [#6](=[#8])-[#17]
smiles_kekule: O=CCl
inchi: InChI=1S/CHClO/c2-1-3/h1H
inchiKey: GFAUNYMRSKVDJL-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#17]
smarts_isomeric: [#6](=[#8])-[#17]
acyl fluoride: C(=O)F
smiles_non_kekule: O=CF
smiles_kekule: O=CF
inchi: InChI=1S/CHFO/c2-1-3/h1H
inchiKey: NHGVZTMBVDFPHJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#9]
smarts_isomeric: [#6](=[#8])-[#9]
smiles_kekule: O=CF
inchi: InChI=1S/CHFO/c2-1-3/h1H
inchiKey: NHGVZTMBVDFPHJ-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#9]
smarts_isomeric: [#6](=[#8])-[#9]
acyl iodide: C(=O)I
smiles_non_kekule: O=CI
smiles_kekule: O=CI
inchi: InChI=1S/CHIO/c2-1-3/h1H
inchiKey: KWOITLGQRDFDFP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#53]
smarts_isomeric: [#6](=[#8])-[#53]
smiles_kekule: O=CI
inchi: InChI=1S/CHIO/c2-1-3/h1H
inchiKey: KWOITLGQRDFDFP-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#53]
smarts_isomeric: [#6](=[#8])-[#53]
aldehyde: CC=O
smiles_non_kekule: CC=O
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]=[#8]
smiles_kekule: CC=O
inchi: InChI=1S/C2H4O/c1-2-3/h2H,1H3
inchiKey: IKHGUXGNUITLKF-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]=[#8]
amide: C(=O)N
smiles_non_kekule: NC=O
smiles_kekule: NC=O
inchi: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
inchiKey: ZHNUHDYFZUAESO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]
smarts_isomeric: [#6](=[#8])-[#7]
smiles_kekule: NC=O
inchi: InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
inchiKey: ZHNUHDYFZUAESO-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#7]
smarts_isomeric: [#6](=[#8])-[#7]
amino: *N
smiles_non_kekule: *N
smiles_kekule: *N
inchi:
inchiKey:
smarts: [#0]-[#7]
smarts_isomeric: [#0]-[#7]
smiles_kekule: *N
inchi:
inchiKey:
smarts: [#0]-[#7]
smarts_isomeric: [#0]-[#7]
anthracene: C12=CC=CC=C1C=C3C(C=CC=C3)=C2
smiles_non_kekule: c1ccc2cc3ccccc3cc2c1
smiles_kekule: C1=CC=C2C=C3C=CC=CC3=CC2=C1
inchi: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
inchiKey: MWPLVEDNUUSJAV-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1):[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1):[#6]:2
smiles_kekule: C1=CC=C2C=C3C=CC=CC3=CC2=C1
inchi: InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H
inchiKey: MWPLVEDNUUSJAV-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1):[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1):[#6]:2
azide: C([N-][N+]#N)
smiles_non_kekule: C[N-][N+]#N
smiles_kekule: C[N-][N+]#N
inchi: InChI=1S/CH3N3/c1-3-4-2/h1H3
inchiKey: PBTHJVDBCFJQGG-UHFFFAOYSA-N
smarts: [#6]-[#7-]-[#7+]#[#7]
smarts_isomeric: [#6]-[#7-]-[#7+]#[#7]
smiles_kekule: C[N-][N+]#N
inchi: InChI=1S/CH3N3/c1-3-4-2/h1H3
inchiKey: PBTHJVDBCFJQGG-UHFFFAOYSA-N
smarts: [#6]-[#7-]-[#7+]#[#7]
smarts_isomeric: [#6]-[#7-]-[#7+]#[#7]
benzene: C1=CC=CC=C1
smiles_non_kekule: c1ccccc1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzene thiol: C1=CC=C(C=C1)S
smiles_non_kekule: Sc1ccccc1
smiles_kekule: SC1=CC=CC=C1
inchi: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16]
smiles_kekule: SC1=CC=CC=C1
inchi: InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
inchiKey: RMVRSNDYEFQCLF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#16]
bicyclohexyl: C1CCCCC1C1CCCCC1
smiles_non_kekule: C1CCC(C2CCCCC2)CC1
smiles_kekule: C1CCC(C2CCCCC2)CC1
inchi: InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
inchiKey: WVIIMZNLDWSIRH-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCC(C2CCCCC2)CC1
inchi: InChI=1S/C12H22/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h11-12H,1-10H2
inchiKey: WVIIMZNLDWSIRH-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
bromine: Br
smiles_non_kekule: Br
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
smiles_kekule: Br
inchi: InChI=1S/BrH/h1H
inchiKey: CPELXLSAUQHCOX-UHFFFAOYSA-N
smarts: [#35]
smarts_isomeric: [#35]
but-1-ene: CCC=C
smiles_non_kekule: C=CCC
smiles_kekule: C=CCC
inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
inchiKey: VXNZUUAINFGPBY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]=[#6]
smiles_kekule: C=CCC
inchi: InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3
inchiKey: VXNZUUAINFGPBY-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]=[#6]
but-1-yne: CCC#C
smiles_non_kekule: C#CCC
smiles_kekule: C#CCC
inchi: InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
inchiKey: KDKYADYSIPSCCQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]-[#6]#[#6]
smiles_kekule: C#CCC
inchi: InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3
inchiKey: KDKYADYSIPSCCQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]-[#6]#[#6]
carbon dioxide: O=C=O
smiles_non_kekule: O=C=O
smiles_kekule: O=C=O
inchi: InChI=1S/CO2/c2-1-3
inchiKey: CURLTUGMZLYLDI-UHFFFAOYSA-N
smarts: [#8]=[#6]=[#8]
smarts_isomeric: [#8]=[#6]=[#8]
smiles_kekule: O=C=O
inchi: InChI=1S/CO2/c2-1-3
inchiKey: CURLTUGMZLYLDI-UHFFFAOYSA-N
smarts: [#8]=[#6]=[#8]
smarts_isomeric: [#8]=[#6]=[#8]
carboxylic acid: C(=O)O
smiles_non_kekule: O=CO
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#8]
smiles_kekule: O=CO
inchi: InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)
inchiKey: BDAGIHXWWSANSR-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]
smarts_isomeric: [#6](=[#8])-[#8]
chlorine: Cl
smiles_non_kekule: Cl
smiles_kekule: Cl
inchi: InChI=1S/ClH/h1H
inchiKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
smarts: [#17]
smarts_isomeric: [#17]
smiles_kekule: Cl
inchi: InChI=1S/ClH/h1H
inchiKey: VEXZGXHMUGYJMC-UHFFFAOYSA-N
smarts: [#17]
smarts_isomeric: [#17]
chloromethyl methyl ether: COCCl
smiles_non_kekule: COCCl
smiles_kekule: COCCl
inchi: InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
inchiKey: XJUZRXYOEPSWMB-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#17]
smarts_isomeric: [#6]-[#8]-[#6]-[#17]
smiles_kekule: COCCl
inchi: InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3
inchiKey: XJUZRXYOEPSWMB-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#17]
smarts_isomeric: [#6]-[#8]-[#6]-[#17]
cyclobutadiene: C1=CC=C1
smiles_non_kekule: C1=CC=C1
smiles_kekule: C1=CC=C1
inchi: InChI=1S/C4H4/c1-2-4-3-1/h1-4H
inchiKey: HWEQKSVYKBUIIK-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]=[#6]-1
smiles_kekule: C1=CC=C1
inchi: InChI=1S/C4H4/c1-2-4-3-1/h1-4H
inchiKey: HWEQKSVYKBUIIK-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]=[#6]-1
cyclobutane: C1CCC1
smiles_non_kekule: C1CCC1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
cycloheptane: C1CCCCCC1
smiles_non_kekule: C1CCCCCC1
smiles_kekule: C1CCCCCC1
inchi: InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
inchiKey: DMEGYFMYUHOHGS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCCCC1
inchi: InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
inchiKey: DMEGYFMYUHOHGS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-1
cyclohexane: C1CCCCC1
smiles_non_kekule: C1CCCCC1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
cyclohexa-1,3-diene: C1=CCCC=C1
smiles_non_kekule: C1=CCCC=C1
smiles_kekule: C1=CCCC=C1
inchi: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
inchiKey: MGNZXYYWBUKAII-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]-[#6]=[#6]-1
smiles_kekule: C1=CCCC=C1
inchi: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
inchiKey: MGNZXYYWBUKAII-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]-[#6]=[#6]-1
cyclohexa-1,4-diene: C1=CCC=CC1
smiles_non_kekule: C1=CCC=CC1
smiles_kekule: C1=CCC=CC1
inchi: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
inchiKey: UVJHQYIOXKWHFD-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-[#6]-1
smiles_kekule: C1=CCC=CC1
inchi: InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2
inchiKey: UVJHQYIOXKWHFD-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-[#6]-1
cyclohexene: C=1CCCCC=1
smiles_non_kekule: C1=CCCCC1
smiles_kekule: C1=CCCCC1
inchi: InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
inchiKey: HGCIXCUEYOPUTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]=1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]=1
smiles_kekule: C1=CCCCC1
inchi: InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
inchiKey: HGCIXCUEYOPUTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]=1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]=1
cyclopentane: C1CCCC1
smiles_non_kekule: C1CCCC1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
cyclopenta-1,3-diene: C1=CCC=C1
smiles_non_kekule: C1=CCC=C1
smiles_kekule: C1=CCC=C1
inchi: InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
inchiKey: ZSWFCLXCOIISFI-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-1
smiles_kekule: C1=CCC=C1
inchi: InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2
inchiKey: ZSWFCLXCOIISFI-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-1
cyclopropane: C1CC1
smiles_non_kekule: C1CC1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
cyclopropene: C1=CC1
smiles_non_kekule: C1=CC1
smiles_kekule: C1=CC1
inchi: InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2
inchiKey: OOXWYYGXTJLWHA-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-1
smiles_kekule: C1=CC1
inchi: InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2
inchiKey: OOXWYYGXTJLWHA-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-1
deuteroethane: [2H][CH2]C
smiles_non_kekule: [2H]CC
smiles_kekule: [2H]CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3/i1D
inchiKey: OTMSDBZUPAUEDD-MICDWDOJSA-N
smarts: [2H]-[#6H2]-[#6]
smarts_isomeric: [2H]-[#6H2]-[#6]
smiles_kekule: [2H]CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3/i1D
inchiKey: OTMSDBZUPAUEDD-MICDWDOJSA-N
smarts: [2H]-[#6H2]-[#6]
smarts_isomeric: [2H]-[#6H2]-[#6]
dimethyl ether: COC
smiles_non_kekule: COC
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
diethyl ether: CCOCC
smiles_non_kekule: CCOCC
smiles_kekule: CCOCC
inchi: InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
inchiKey: RTZKZFJDLAIYFH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]-[#6]
smiles_kekule: CCOCC
inchi: InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
inchiKey: RTZKZFJDLAIYFH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6]-[#6]
diisopropyl ether: CC(C)OC(C)C
smiles_non_kekule: CC(C)OC(C)C
smiles_kekule: CC(C)OC(C)C
inchi: InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
inchiKey: ZAFNJMIOTHYJRJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#8]-[#6](-[#6])-[#6]
smiles_kekule: CC(C)OC(C)C
inchi: InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
inchiKey: ZAFNJMIOTHYJRJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#8]-[#6](-[#6])-[#6]
diazomethane: C=[N+]=[N-]
smiles_non_kekule: C=[N+]=[N-]
smiles_kekule: C=[N+]=[N-]
inchi: InChI=1S/CH2N2/c1-3-2/h1H2
inchiKey: YXHKONLOYHBTNS-UHFFFAOYSA-N
smarts: [#6]=[#7+]=[#7-]
smarts_isomeric: [#6]=[#7+]=[#7-]
smiles_kekule: C=[N+]=[N-]
inchi: InChI=1S/CH2N2/c1-3-2/h1H2
inchiKey: YXHKONLOYHBTNS-UHFFFAOYSA-N
smarts: [#6]=[#7+]=[#7-]
smarts_isomeric: [#6]=[#7+]=[#7-]
diammonium thiosulfate: [NH4+].[NH4+].[O-]S(=O)(=O)[S-]
smiles_non_kekule: O=S(=O)([O-])[S-].[NH4+].[NH4+]
smiles_kekule: O=S(=O)([O-])[S-].[NH4+].[NH4+]
inchi: InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
inchiKey: XYXNTHIYBIDHGM-UHFFFAOYSA-N
smarts: [#7H4+].[#7H4+].[#8-]-[#16](=[#8])(=[#8])-[#16-]
smarts_isomeric: [#7H4+].[#7H4+].[#8-]-[#16](=[#8])(=[#8])-[#16-]
smiles_kekule: O=S(=O)([O-])[S-].[NH4+].[NH4+]
inchi: InChI=1S/2H3N.H2O3S2/c;;1-5(2,3)4/h2*1H3;(H2,1,2,3,4)
inchiKey: XYXNTHIYBIDHGM-UHFFFAOYSA-N
smarts: [#7H4+].[#7H4+].[#8-]-[#16](=[#8])(=[#8])-[#16-]
smarts_isomeric: [#7H4+].[#7H4+].[#8-]-[#16](=[#8])(=[#8])-[#16-]
enamine: N
smiles_non_kekule: N
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
ethane: CC
smiles_non_kekule: CC
smiles_kekule: CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3
inchiKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N
smarts: [#6]-[#6]
smarts_isomeric: [#6]-[#6]
smiles_kekule: CC
inchi: InChI=1S/C2H6/c1-2/h1-2H3
inchiKey: OTMSDBZUPAUEDD-UHFFFAOYSA-N
smarts: [#6]-[#6]
smarts_isomeric: [#6]-[#6]
ethanethiol: CCS
smiles_non_kekule: CCS
smiles_kekule: CCS
inchi: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
inchiKey: DNJIEGIFACGWOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]
smarts_isomeric: [#6]-[#6]-[#16]
smiles_kekule: CCS
inchi: InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3
inchiKey: DNJIEGIFACGWOD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]
smarts_isomeric: [#6]-[#6]-[#16]
ethanol: CCO
smiles_non_kekule: CCO
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#8]
smiles_kekule: CCO
inchi: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
inchiKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]
smarts_isomeric: [#6]-[#6]-[#8]
ethene: C=C
smiles_non_kekule: C=C
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
smiles_kekule: C=C
inchi: InChI=1S/C2H4/c1-2/h1-2H2
inchiKey: VGGSQFUCUMXWEO-UHFFFAOYSA-N
smarts: [#6]=[#6]
smarts_isomeric: [#6]=[#6]
ether: COC
smiles_non_kekule: COC
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
smiles_kekule: COC
inchi: InChI=1S/C2H6O/c1-3-2/h1-2H3
inchiKey: LCGLNKUTAGEVQW-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]
ester: C(=O)OC
smiles_non_kekule: COC=O
smiles_kekule: COC=O
inchi: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
inchiKey: TZIHFWKZFHZASV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]
smiles_kekule: COC=O
inchi: InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3
inchiKey: TZIHFWKZFHZASV-UHFFFAOYSA-N
smarts: [#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6](=[#8])-[#8]-[#6]
fluorine: F
smiles_non_kekule: F
smiles_kekule: F
inchi: InChI=1S/FH/h1H
inchiKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N
smarts: [#9]
smarts_isomeric: [#9]
smiles_kekule: F
inchi: InChI=1S/FH/h1H
inchiKey: KRHYYFGTRYWZRS-UHFFFAOYSA-N
smarts: [#9]
smarts_isomeric: [#9]
formaldehyde: C=O
smiles_non_kekule: C=O
smiles_kekule: C=O
inchi: InChI=1S/CH2O/c1-2/h1H2
inchiKey: WSFSSNUMVMOOMR-UHFFFAOYSA-N
smarts: [#6]=[#8]
smarts_isomeric: [#6]=[#8]
smiles_kekule: C=O
inchi: InChI=1S/CH2O/c1-2/h1H2
inchiKey: WSFSSNUMVMOOMR-UHFFFAOYSA-N
smarts: [#6]=[#8]
smarts_isomeric: [#6]=[#8]
furan: C1OC=CC=1
smiles_non_kekule: c1ccoc1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#8]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#8]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#8]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#8]:[#6]:[#6]:[#6]:1
hydrogen cyanide: C#N
smiles_non_kekule: C#N
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
smiles_kekule: C#N
inchi: InChI=1S/CHN/c1-2/h1H
inchiKey: LELOWRISYMNNSU-UHFFFAOYSA-N
smarts: [#6]#[#7]
smarts_isomeric: [#6]#[#7]
hydroxide: [OH-]
smiles_non_kekule: [OH-]
smiles_kekule: [OH-]
inchi: InChI=1S/H2O/h1H2/p-1
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-M
smarts: [#8H-]
smarts_isomeric: [#8H-]
smiles_kekule: [OH-]
inchi: InChI=1S/H2O/h1H2/p-1
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-M
smarts: [#8H-]
smarts_isomeric: [#8H-]
hydroxyl amine: NO
smiles_non_kekule: NO
smiles_kekule: NO
inchi: InChI=1S/H3NO/c1-2/h2H,1H2
inchiKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
smarts: [#7]-[#8]
smarts_isomeric: [#7]-[#8]
smiles_kekule: NO
inchi: InChI=1S/H3NO/c1-2/h2H,1H2
inchiKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
smarts: [#7]-[#8]
smarts_isomeric: [#7]-[#8]
indane: C1=CC=CC(CCC2)=C12
smiles_non_kekule: c1ccc2c(c1)CCC2
smiles_kekule: C1=CC2=C(C=C1)CCC2
inchi: InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
inchiKey: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]2-[#6]-[#6]-[#6]-[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]2-[#6]-[#6]-[#6]-[#6]:1:2
smiles_kekule: C1=CC2=C(C=C1)CCC2
inchi: InChI=1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
inchiKey: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]2-[#6]-[#6]-[#6]-[#6]:1:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]2-[#6]-[#6]-[#6]-[#6]:1:2
ketone: CC(=O)C
smiles_non_kekule: CC(C)=O
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]
methane: C
smiles_non_kekule: C
smiles_kekule: C
inchi: InChI=1S/CH4/h1H4
inchiKey: VNWKTOKETHGBQD-UHFFFAOYSA-N
smarts: [#6]
smarts_isomeric: [#6]
smiles_kekule: C
inchi: InChI=1S/CH4/h1H4
inchiKey: VNWKTOKETHGBQD-UHFFFAOYSA-N
smarts: [#6]
smarts_isomeric: [#6]
methanethiol: CS
smiles_non_kekule: CS
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
smiles_kekule: CS
inchi: InChI=1S/CH4S/c1-2/h2H,1H3
inchiKey: LSDPWZHWYPCBBB-UHFFFAOYSA-N
smarts: [#6]-[#16]
smarts_isomeric: [#6]-[#16]
methyl acetate: CC(OC)=O
smiles_non_kekule: COC(C)=O
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#8]-[#6])=[#8]
smiles_kekule: COC(C)=O
inchi: InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3
inchiKey: KXKVLQRXCPHEJC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#8]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#8]-[#6])=[#8]
methyl pyrrole: CN1CCCC1
smiles_non_kekule: CN1CCCC1
smiles_kekule: CN1CCCC1
inchi: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
inchiKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CN1CCCC1
inchi: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
inchiKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1
methyl tert-butyl ether: CC(C)(C)OC
smiles_non_kekule: COC(C)(C)C
smiles_kekule: COC(C)(C)C
inchi: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
inchiKey: BZLVMXJERCGZMT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smiles_kekule: COC(C)(C)C
inchi: InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3
inchiKey: BZLVMXJERCGZMT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#8]-[#6]
naphthalene: C12=CC=CC=C1C=CC=C2
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
nitro: [N+](=O)[O-]
smiles_non_kekule: O=[N+][O-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#7+](=[#8])-[#8-]
smarts_isomeric: [#7+](=[#8])-[#8-]
smiles_kekule: O=[N+][O-]
inchi: InChI=1S/NO2/c2-1-3
inchiKey: JCXJVPUVTGWSNB-UHFFFAOYSA-N
smarts: [#7+](=[#8])-[#8-]
smarts_isomeric: [#7+](=[#8])-[#8-]
nitromethane: C[N+]([O-])=O
smiles_non_kekule: C[N+](=O)[O-]
smiles_kekule: C[N+](=O)[O-]
inchi: InChI=1S/CH3NO2/c1-2(3)4/h1H3
inchiKey: LYGJENNIWJXYER-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#6]-[#7+](-[#8-])=[#8]
smiles_kekule: C[N+](=O)[O-]
inchi: InChI=1S/CH3NO2/c1-2(3)4/h1H3
inchiKey: LYGJENNIWJXYER-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#8-])=[#8]
smarts_isomeric: [#6]-[#7+](-[#8-])=[#8]
pentalene: C12=CC=CC1=CC=C2
smiles_non_kekule: C1=CC2=CC=CC2=C1
smiles_kekule: C1=CC2=CC=CC2=C1
inchi: InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H
inchiKey: GUVXZFRDPCKWEM-UHFFFAOYSA-N
smarts: [#6]12=[#6]-[#6]=[#6]-[#6]-1=[#6]-[#6]=[#6]-2
smarts_isomeric: [#6]12=[#6]-[#6]=[#6]-[#6]-1=[#6]-[#6]=[#6]-2
smiles_kekule: C1=CC2=CC=CC2=C1
inchi: InChI=1S/C8H6/c1-3-7-5-2-6-8(7)4-1/h1-6H
inchiKey: GUVXZFRDPCKWEM-UHFFFAOYSA-N
smarts: [#6]12=[#6]-[#6]=[#6]-[#6]-1=[#6]-[#6]=[#6]-2
smarts_isomeric: [#6]12=[#6]-[#6]=[#6]-[#6]-1=[#6]-[#6]=[#6]-2
perhydroisoquinoline: N1CC2CCCC2CC1
smiles_non_kekule: C1CC2CCNCC2C1
smiles_kekule: C1CC2CCNCC2C1
inchi: InChI=1S/C8H15N/c1-2-7-4-5-9-6-8(7)3-1/h7-9H,1-6H2
inchiKey: KPXSPHQLZBMRLW-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smiles_kekule: C1CC2CCNCC2C1
inchi: InChI=1S/C8H15N/c1-2-7-4-5-9-6-8(7)3-1/h7-9H,1-6H2
inchiKey: KPXSPHQLZBMRLW-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
phenol: OC1CCCCC1
smiles_non_kekule: OC1CCCCC1
smiles_kekule: OC1CCCCC1
inchi: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
inchiKey: HPXRVTGHNJAIIH-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: OC1CCCCC1
inchi: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
inchiKey: HPXRVTGHNJAIIH-UHFFFAOYSA-N
smarts: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
phenyl: C=1(C=CC=CC1)
smiles_non_kekule: c1ccccc1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
primary alcohol: O
smiles_non_kekule: O
smiles_kekule: O
inchi: InChI=1S/H2O/h1H2
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
smiles_kekule: O
inchi: InChI=1S/H2O/h1H2
inchiKey: XLYOFNOQVPJJNP-UHFFFAOYSA-N
smarts: [#8]
smarts_isomeric: [#8]
primary amine: N
smiles_non_kekule: N
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
smiles_kekule: N
inchi: InChI=1S/H3N/h1H3
inchiKey: QGZKDVFQNNGYKY-UHFFFAOYSA-N
smarts: [#7]
smarts_isomeric: [#7]
propan-2-one: CC(C)=O
smiles_non_kekule: CC(C)=O
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#6])=[#8]
smiles_kekule: CC(C)=O
inchi: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
inchiKey: CSCPPACGZOOCGX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#6])=[#8]
propanol: CCC=O
smiles_non_kekule: CCC=O
smiles_kekule: CCC=O
inchi: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
inchiKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]=[#8]
smiles_kekule: CCC=O
inchi: InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
inchiKey: NBBJYMSMWIIQGU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]=[#8]
smarts_isomeric: [#6]-[#6]-[#6]=[#8]
prop-1-ene: CC=C
smiles_non_kekule: C=CC
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
smiles_kekule: C=CC
inchi: InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
inchiKey: QQONPFPTGQHPMA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]=[#6]
prop-1-yne: CC#C
smiles_non_kekule: C#CC
smiles_kekule: C#CC
inchi: InChI=1S/C3H4/c1-3-2/h1H,2H3
inchiKey: MWWATHDPGQKSAR-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]#[#6]
smiles_kekule: C#CC
inchi: InChI=1S/C3H4/c1-3-2/h1H,2H3
inchiKey: MWWATHDPGQKSAR-UHFFFAOYSA-N
smarts: [#6]-[#6]#[#6]
smarts_isomeric: [#6]-[#6]#[#6]
pyridine: N1CCCCC1
smiles_non_kekule: C1CCNCC1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
secondary amine: NC
smiles_non_kekule: CN
smiles_kekule: CN
inchi: InChI=1S/CH5N/c1-2/h2H2,1H3
inchiKey: BAVYZALUXZFZLV-UHFFFAOYSA-N
smarts: [#7]-[#6]
smarts_isomeric: [#7]-[#6]
smiles_kekule: CN
inchi: InChI=1S/CH5N/c1-2/h2H2,1H3
inchiKey: BAVYZALUXZFZLV-UHFFFAOYSA-N
smarts: [#7]-[#6]
smarts_isomeric: [#7]-[#6]
spiro[5.5]undecane: C12(CCCCC1)CCCCC2
smiles_non_kekule: C1CCC2(CC1)CCCCC2
smiles_kekule: C1CCC2(CC1)CCCCC2
inchi: InChI=1S/C11H20/c1-3-7-11(8-4-1)9-5-2-6-10-11/h1-10H2
inchiKey: NECLQTPQJZSWOE-UHFFFAOYSA-N
smarts: [#6]12(-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12(-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-2
smiles_kekule: C1CCC2(CC1)CCCCC2
inchi: InChI=1S/C11H20/c1-3-7-11(8-4-1)9-5-2-6-10-11/h1-10H2
inchiKey: NECLQTPQJZSWOE-UHFFFAOYSA-N
smarts: [#6]12(-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12(-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#6]-[#6]-2
sulfoxide: S(=O)(=O)
smiles_non_kekule: O=S=O
smiles_kekule: O=S=O
inchi: InChI=1S/O2S/c1-3-2
inchiKey: RAHZWNYVWXNFOC-UHFFFAOYSA-N
smarts: [#16](=[#8])=[#8]
smarts_isomeric: [#16](=[#8])=[#8]
smiles_kekule: O=S=O
inchi: InChI=1S/O2S/c1-3-2
inchiKey: RAHZWNYVWXNFOC-UHFFFAOYSA-N
smarts: [#16](=[#8])=[#8]
smarts_isomeric: [#16](=[#8])=[#8]
tetramethylammonium: C[N+](C)(C)C
smiles_non_kekule: C[N+](C)(C)C
smiles_kekule: C[N+](C)(C)C
inchi: InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
inchiKey: QEMXHQIAXOOASZ-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#7+](-[#6])(-[#6])-[#6]
smiles_kekule: C[N+](C)(C)C
inchi: InChI=1S/C4H12N/c1-5(2,3)4/h1-4H3/q+1
inchiKey: QEMXHQIAXOOASZ-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#7+](-[#6])(-[#6])-[#6]
thiol: S
smiles_non_kekule: S
smiles_kekule: S
inchi: InChI=1S/H2S/h1H2
inchiKey: RWSOTUBLDIXVET-UHFFFAOYSA-N
smarts: [#16]
smarts_isomeric: [#16]
smiles_kekule: S
inchi: InChI=1S/H2S/h1H2
inchiKey: RWSOTUBLDIXVET-UHFFFAOYSA-N
smarts: [#16]
smarts_isomeric: [#16]
thiosulfate: OS(=O)(=S)O
smiles_non_kekule: O=S(O)(O)=S
smiles_kekule: O=S(O)(O)=S
inchi: InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
inchiKey: DHCDFWKWKRSZHF-UHFFFAOYSA-N
smarts: [#8]-[#16](=[#8])(=[#16])-[#8]
smarts_isomeric: [#8]-[#16](=[#8])(=[#16])-[#8]
smiles_kekule: O=S(O)(O)=S
inchi: InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)
inchiKey: DHCDFWKWKRSZHF-UHFFFAOYSA-N
smarts: [#8]-[#16](=[#8])(=[#16])-[#8]
smarts_isomeric: [#8]-[#16](=[#8])(=[#16])-[#8]
trimethylamine: CN(C)C
smiles_non_kekule: CN(C)C
smiles_kekule: CN(C)C
inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
inchiKey: GETQZCLCWQTVFV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]
smiles_kekule: CN(C)C
inchi: InChI=1S/C3H9N/c1-4(2)3/h1-3H3
inchiKey: GETQZCLCWQTVFV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]
triphenylene: C1(C=CC=C2)=C2C(C=CC=C3)=C3C4=C1C=CC=C4
smiles_non_kekule: c1ccc2c(c1)c1ccccc1c1ccccc21
smiles_kekule: C1=CC=C2C(=C1)C1=CC=CC=C1C1=C2C=CC=C1
inchi: InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
inchiKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:2:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:2:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C2C(=C1)C1=CC=CC=C1C1=C2C=CC=C1
inchi: InChI=1S/C18H12/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18/h1-12H
inchiKey: SLGBZMMZGDRARJ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:2:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]1:[#6]:2:[#6]:[#6]:[#6]:[#6]:1
problem_type: 18/25 (loop 0/0)
[15:21:17] WARNING: Omitted undefined stereo [15:21:17] WARNING: Omitted undefined stereo [15:21:17] WARNING: Metal was disconnected; Proton(s) added/removed [15:21:17] WARNING: Omitted undefined stereo [15:21:17] WARNING: Omitted undefined stereo [15:21:17] WARNING: Omitted undefined stereo
Problem Template: _problem_polyfluoroalkyl_substances
Write structure of polyfluoroalkyl substances molecules.
Answer:
structure of polyfluoroalkyl substances molecules:
perfluorohexanoic acid: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluoroheptanoic acid: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluorononanoic acid: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluorodecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluorobutanesulfonic acid: C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F
perfluorohexanesulfonic acid: C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
perfluoroundecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
2-(N-ethyl-perfluorooctane sulfanamido) acetic acid: CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
2-(N-Methyl-perfluorooctane sulfanamido) acetic acid: CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
hexafluoropropylene Oxide Dimer Acid: C1(C(O1)(F)F)(C(F)(F)F)F
perfluorotetradecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluorotridecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
4,8-dioxa-3H-perfluorononanoic: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
6:2 chlorinated polyfluorinated ether sulfonic acid: FC(Cl)(C(F)(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(S(=O)(O[K])=O)F)F)F
perfluorobutanoic acid: FC(F)(C(F)(C(O)=O)F)C(F)(F)F
perfluoro-n-pentanoic acid: C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
nafion byproduct 2: C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F
perfluoro-3,5,7,9-tetraoxadecanoic acid: C(=O)(C(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
perfluoro-3,5,7,9,11-pentaoxadodecanoic acid: C(=O)(C(OC(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
2,2,3,3-tetrafluoro-3-((1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl)oxy)propanoic acid: C(=O)(C(C(F)(F)F)(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)F)O
h,1h,2h,2h-perfluorooctanesulfonic acid: C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
2-(perfluorooctyl)ethane-1-sulfonic acid: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
perfluoropentanesulfonic acid: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F
perfluoroheptanesulfonic acid: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F
perfluorononanesulfonic acid: C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F
perfluorodecanesulfonic acid: C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
hexafluoropropylene oxide trimer acid: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)F
Solution:
structure of polyfluoroalkyl substances molecules:
perfluorohexanoic acid: C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
inchiKey: PXUULQAPEKKVAH-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C6HF11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h(H,18,19)
inchiKey: PXUULQAPEKKVAH-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluoroheptanoic acid: C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
inchiKey: ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
inchiKey: ZWBAMYVPMDSJGQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluorononanoic acid: C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
inchiKey: UZUFPBIDKMEQEQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
inchiKey: UZUFPBIDKMEQEQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluorodecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
inchiKey: PCIUEQPBYFRTEM-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
inchiKey: PCIUEQPBYFRTEM-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluorobutanesulfonic acid: C(C(C(F)(F)S(=O)(=O)O)(F)F)(C(F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
inchiKey: JGTNAGYHADQMCM-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)
inchiKey: JGTNAGYHADQMCM-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9]
perfluorohexanesulfonic acid: C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)
inchiKey: QZHDEAJFRJCDMF-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C6HF13O3S/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22/h(H,20,21,22)
inchiKey: QZHDEAJFRJCDMF-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
perfluoroundecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
inchiKey: SIDINRCMMRKXGQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C11HF21O2/c12-2(13,1(33)34)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)11(30,31)32/h(H,33,34)
inchiKey: SIDINRCMMRKXGQ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
2-(N-ethyl-perfluorooctane sulfanamido) acetic acid: CCN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
inchiKey: CKRXVVGETMYFIO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C12H8F17NO4S/c1-2-30(3-4(31)32)35(33,34)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-3H2,1H3,(H,31,32)
inchiKey: CKRXVVGETMYFIO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
2-(N-Methyl-perfluorooctane sulfanamido) acetic acid: CN(CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)
inchiKey: QNDHIRFIMVNHBN-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)
inchiKey: QNDHIRFIMVNHBN-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#7](-[#6]-[#6](=[#8])-[#8])-[#16](=[#8])(=[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
hexafluoropropylene Oxide Dimer Acid: C1(C(O1)(F)F)(C(F)(F)F)F
smiles_non_kekule: FC(F)(F)C1(F)OC1(F)F
smiles_kekule: FC(F)(F)C1(F)OC1(F)F
inchi: InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1
inchiKey: PGFXOWRDDHCDTE-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#8]-1)(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6]1(-[#6](-[#8]-1)(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9]
smiles_kekule: FC(F)(F)C1(F)OC1(F)F
inchi: InChI=1S/C3F6O/c4-1(2(5,6)7)3(8,9)10-1
inchiKey: PGFXOWRDDHCDTE-UHFFFAOYSA-N
smarts: [#6]1(-[#6](-[#8]-1)(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6]1(-[#6](-[#8]-1)(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9]
perfluorotetradecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
inchiKey: RUDINRUXCKIXAJ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C14HF27O2/c15-2(16,1(42)43)3(17,18)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)41/h(H,42,43)
inchiKey: RUDINRUXCKIXAJ-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluorotridecanoic acid: C(=O)(C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
inchiKey: LVDGGZAZAYHXEY-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C13HF25O2/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)13(36,37)38/h(H,39,40)
inchiKey: LVDGGZAZAYHXEY-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
4,8-dioxa-3H-perfluorononanoic: C(C(C(=O)O)(F)F)(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F
smiles_non_kekule: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
inchi: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
inchiKey: AFDRCEOKCOUICI-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](=[#8])-[#8])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](=[#8])-[#8])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9]
smiles_kekule: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F
inchi: InChI=1S/C7H2F12O4/c8-1(3(9,10)2(20)21)22-5(13,14)4(11,12)6(15,16)23-7(17,18)19/h1H,(H,20,21)
inchiKey: AFDRCEOKCOUICI-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](=[#8])-[#8])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](=[#8])-[#8])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9]
6:2 chlorinated polyfluorinated ether sulfonic acid: FC(Cl)(C(F)(C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(S(=O)(O[K])=O)F)F)F
smiles_non_kekule: O=S(=O)(O[K])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
smiles_kekule: O=S(=O)(O[K])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
inchi: InChI=1S/C7HClF14O4S.K/c8-4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)26-6(19,20)7(21,22)27(23,24)25;/h(H,23,24,25);/q;+1/p-1
inchiKey: SMHFNNYEYMKSJU-UHFFFAOYSA-M
smarts: [#9]-[#6](-[#17])(-[#6](-[#9])(-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#8]-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#16](=[#8])(-[#8]-[K])=[#8])-[#9])-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#17])(-[#6](-[#9])(-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#8]-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#16](=[#8])(-[#8]-[K])=[#8])-[#9])-[#9])-[#9]
smiles_kekule: O=S(=O)(O[K])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
inchi: InChI=1S/C7HClF14O4S.K/c8-4(15,16)2(11,12)1(9,10)3(13,14)5(17,18)26-6(19,20)7(21,22)27(23,24)25;/h(H,23,24,25);/q;+1/p-1
inchiKey: SMHFNNYEYMKSJU-UHFFFAOYSA-M
smarts: [#9]-[#6](-[#17])(-[#6](-[#9])(-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#8]-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#16](=[#8])(-[#8]-[K])=[#8])-[#9])-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#17])(-[#6](-[#9])(-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#9])-[#8]-[#6](-[#9])(-[#9])-[#6](-[#9])(-[#16](=[#8])(-[#8]-[K])=[#8])-[#9])-[#9])-[#9]
perfluorobutanoic acid: FC(F)(C(F)(C(O)=O)F)C(F)(F)F
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
inchiKey: YPJUNDFVDDCYIH-UHFFFAOYSA-N
smarts: [#9]-[#6](-[#9])(-[#6](-[#9])(-[#6](-[#8])=[#8])-[#9])-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#9])(-[#6](-[#9])(-[#6](-[#8])=[#8])-[#9])-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
inchiKey: YPJUNDFVDDCYIH-UHFFFAOYSA-N
smarts: [#9]-[#6](-[#9])(-[#6](-[#9])(-[#6](-[#8])=[#8])-[#9])-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#9]-[#6](-[#9])(-[#6](-[#9])(-[#6](-[#8])=[#8])-[#9])-[#6](-[#9])(-[#9])-[#9]
perfluoro-n-pentanoic acid: C(=O)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
inchiKey: CXZGQIAOTKWCDB-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C5HF9O2/c6-2(7,1(15)16)3(8,9)4(10,11)5(12,13)14/h(H,15,16)
inchiKey: CXZGQIAOTKWCDB-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
nafion byproduct 2: C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(F)(F)S(=O)(=O)O)(F)F)F)(F)F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)F
inchi: InChI=1S/C7H2F14O5S/c8-1(2(9,10)11)25-5(16,17)3(12,4(13,14)15)26-6(18,19)7(20,21)27(22,23)24/h1H,(H,22,23,24)
inchiKey: KOHJZTAURQTUHH-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)C(F)(F)F
inchi: InChI=1S/C7H2F14O5S/c8-1(2(9,10)11)25-5(16,17)3(12,4(13,14)15)26-6(18,19)7(20,21)27(22,23)24/h1H,(H,22,23,24)
inchiKey: KOHJZTAURQTUHH-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9]
perfluoro-3,5,7,9-tetraoxadecanoic acid: C(=O)(C(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
smiles_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
inchi: InChI=1S/C6HF11O6/c7-2(8,1(18)19)20-4(12,13)22-6(16,17)23-5(14,15)21-3(9,10)11/h(H,18,19)
inchiKey: RVMKCACFKFAJPS-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
inchi: InChI=1S/C6HF11O6/c7-2(8,1(18)19)20-4(12,13)22-6(16,17)23-5(14,15)21-3(9,10)11/h(H,18,19)
inchiKey: RVMKCACFKFAJPS-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
perfluoro-3,5,7,9,11-pentaoxadodecanoic acid: C(=O)(C(OC(OC(OC(OC(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
smiles_non_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
smiles_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
inchi: InChI=1S/C7HF13O7/c8-2(9,1(21)22)23-4(13,14)25-6(17,18)27-7(19,20)26-5(15,16)24-3(10,11)12/h(H,21,22)
inchiKey: FVHYBZSZYQKTPP-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F
inchi: InChI=1S/C7HF13O7/c8-2(9,1(21)22)23-4(13,14)25-6(17,18)27-7(19,20)26-5(15,16)24-3(10,11)12/h(H,21,22)
inchiKey: FVHYBZSZYQKTPP-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#8]-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#8]
2,2,3,3-tetrafluoro-3-((1,1,1,2,3,3-hexafluoro-3-(1,2,2,2-tetrafluoroethoxy)propan-2-yl)oxy)propanoic acid: C(=O)(C(C(F)(F)F)(OC(C(OC(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F)F)O
smiles_non_kekule: O=C(O)C(F)(OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
smiles_kekule: O=C(O)C(F)(OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
inchi: InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-4(13,7(20,21)22)9(25,26)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)
inchiKey: WJCPJLIVJBLSDS-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9])-[#9])-[#8]
smiles_kekule: O=C(O)C(F)(OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
inchi: InChI=1S/C9HF17O4/c10-2(1(27)28,5(14,15)16)29-4(13,7(20,21)22)9(25,26)30-8(23,24)3(11,12)6(17,18)19/h(H,27,28)
inchiKey: WJCPJLIVJBLSDS-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9])-[#9])-[#8]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#9])(-[#9])-[#9])-[#9])-[#9])-[#8]
h,1h,2h,2h-perfluorooctanesulfonic acid: C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
inchiKey: YFSUTJLHUFNCNZ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C8HF17O3S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28/h(H,26,27,28)
inchiKey: YFSUTJLHUFNCNZ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
2-(perfluorooctyl)ethane-1-sulfonic acid: C(CS(=O)(=O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)
inchiKey: AJMAYLFJZQYRHN-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#16](=[#8])(=[#8])-[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6]-[#16](=[#8])(=[#8])-[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C12H5F21O3S/c13-3(14,1-2-37(34,35)36)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)33/h1-2H2,(H,34,35,36)
inchiKey: AJMAYLFJZQYRHN-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#16](=[#8])(=[#8])-[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6]-[#16](=[#8])(=[#8])-[#8])-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
perfluoropentanesulfonic acid: C(C(C(F)(F)F)(F)F)(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)
inchiKey: ACEKLXZRZOWKRY-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C5HF11O3S/c6-1(7,2(8,9)4(12,13)14)3(10,11)5(15,16)20(17,18)19/h(H,17,18,19)
inchiKey: ACEKLXZRZOWKRY-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9]
perfluoroheptanesulfonic acid: C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)
inchiKey: OYGQVDSRYXATEL-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C7HF15O3S/c8-1(9,2(10,11)4(14,15)6(18,19)20)3(12,13)5(16,17)7(21,22)26(23,24)25/h(H,23,24,25)
inchiKey: OYGQVDSRYXATEL-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
perfluorononanesulfonic acid: C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C9HF19O3S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h(H,29,30,31)
inchiKey: MNEXVZFQQPKDHC-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C9HF19O3S/c10-1(11,2(12,13)4(16,17)6(20,21)8(24,25)26)3(14,15)5(18,19)7(22,23)9(27,28)32(29,30)31/h(H,29,30,31)
inchiKey: MNEXVZFQQPKDHC-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
perfluorodecanesulfonic acid: C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
smiles_non_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)
inchiKey: HYWZIAVPBSTISZ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smiles_kekule: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
inchi: InChI=1S/C10HF21O3S/c11-1(12,3(15,16)5(19,20)7(23,24)9(27,28)29)2(13,14)4(17,18)6(21,22)8(25,26)10(30,31)35(32,33)34/h(H,32,33,34)
inchiKey: HYWZIAVPBSTISZ-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
smarts_isomeric: [#6](-[#6](-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#16](=[#8])(=[#8])-[#8])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#6](-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9]
hexafluoropropylene oxide trimer acid: C(=O)(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)F
smiles_non_kekule: O=C(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
smiles_kekule: O=C(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
inchi: InChI=1S/C9F18O3/c10-1(28)2(11,5(15,16)17)29-9(26,27)4(14,7(21,22)23)30-8(24,25)3(12,13)6(18,19)20
inchiKey: YSIGVPOSKQLNTO-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9])-[#9]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9])-[#9]
smiles_kekule: O=C(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F
inchi: InChI=1S/C9F18O3/c10-1(28)2(11,5(15,16)17)29-9(26,27)4(14,7(21,22)23)30-8(24,25)3(12,13)6(18,19)20
inchiKey: YSIGVPOSKQLNTO-UHFFFAOYSA-N
smarts: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9])-[#9]
smarts_isomeric: [#6](=[#8])(-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#8]-[#6](-[#6](-[#6](-[#9])(-[#9])-[#9])(-[#9])-[#9])(-[#9])-[#9])-[#9])(-[#9])-[#9])-[#9])-[#9]
problem_type: 19/25 (loop 0/0)
Problem Template: _problem_privileged_scaffolds_for_kinase_inhibitors
[15:21:24] WARNING: Omitted undefined stereo
Write structure of privileged scaffolds for kinase inhibitors molecules.
Answer:
structure of privileged scaffolds for kinase inhibitors molecules:
indole: C12=CC=CC=C1C=CN2
quinoline: C12=CC=CC=C1C=CC=N2
phenylpiperazine: C1(N2CCNCC2)=CC=CC=C1
biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
benzimidazole: C12=CC=CC=C1NC=N2
quinazoline: C12=CC=CC=C1C=NC=N2
purine: C12=NC=NC=C1NC=N2
indoline: C12=CC=CC=C1CCN2
isoquinoline: C12=CC=CC=C1C=NC=C2
benzylpiperidine: N1(CC2=CC=CC=C2)CCCCC1
aminopyridazine: NC1=CC=CN=N1
4-phenylpiperidine: C1(C2CCNCC2)=CC=CC=C1
chromone: O=C1C=COC2=CC=CC=C21
4-hydroxyquinazoline: O=C1NC=NC2=CC=CC=C21
benzothiophene: C12=CC=CC=C1SC=C2
benzofuran: C12=CC=CC=C1OC=C2
quinoxaline: C12=CC=CC=C1N=CC=N2
benzo[d]oxazole: C12=CC=CC=C1OC=N2
1,2,3,4-tetrahydroisoquinoline: C12=CC=CC=C1CCNC2
thiazolidine-2,4-dione: O=C(N1)SCC1=O
1,2,3,4-tetrahydroquinoline: C12=CC=CC=C1CCCN2
2H-chromen-2-one: O=C1OC2=CC=CC=C2C=C1
1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one: O=C1N(C2CCNCC2)C3=CC=CC=C3N1
5H-dibenzo[b,e][1,4]diazepine: C1(C=CC=C2)=C2NC(C=CC=C3)=C3C=N1
3,4-dihydropyrimidin-2(1H)-one: O=C1NC=CCN1
3,4-dihydropyrimidine-2(1H)-thione: S=C1NC=CCN1
6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol: OCC1OC(O)C(O)C(O)C1O
1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3
1,4-dihydropyridine: C1=CNC=CC1
2-(tetrazol-5-yl)biphenyl: C1(C2=CC=CC=C2C3=NN=NN3)=CC=CC=C1
Solution:
structure of privileged scaffolds for kinase inhibitors molecules:
indole: C12=CC=CC=C1C=CN2
smiles_non_kekule: c1ccc2[nH]ccc2c1
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
quinoline: C12=CC=CC=C1C=CC=N2
smiles_non_kekule: c1ccc2ncccc2c1
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
phenylpiperazine: C1(N2CCNCC2)=CC=CC=C1
smiles_non_kekule: c1ccc(N2CCNCC2)cc1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(N2CCNCC2)C=C1
inchi: InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2
inchiKey: YZTJYBJCZXZGCT-UHFFFAOYSA-N
smarts: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#7]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
biphenyl: C1(C2=CC=CC=C2)=CC=CC=C1
smiles_non_kekule: c1ccc(-c2ccccc2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2)C=C1
inchi: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H
inchiKey: ZUOUZKKEUPVFJK-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
benzimidazole: C12=CC=CC=C1NC=N2
smiles_non_kekule: c1ccc2[nH]cnc2c1
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
quinazoline: C12=CC=CC=C1C=NC=N2
smiles_non_kekule: c1ccc2ncncc2c1
smiles_kekule: C1=CC=C2N=CN=CC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
inchiKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CN=CC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
inchiKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
purine: C12=NC=NC=C1NC=N2
smiles_non_kekule: c1ncc2[nH]cnc2n1
smiles_kekule: C1=NC=C2NC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smiles_kekule: C1=NC=C2NC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#7]:[#6]:[#7]:[#6]:[#6]:1:[#7H]:[#6]:[#7]:2
indoline: C12=CC=CC=C1CCN2
smiles_non_kekule: c1ccc2c(c1)CCN2
smiles_kekule: C1=CC=C2NCCC2=C1
inchi: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
inchiKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-2
smiles_kekule: C1=CC=C2NCCC2=C1
inchi: InChI=1S/C8H9N/c1-2-4-8-7(3-1)5-6-9-8/h1-4,9H,5-6H2
inchiKey: LPAGFVYQRIESJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-2
isoquinoline: C12=CC=CC=C1C=NC=C2
smiles_non_kekule: c1ccc2cnccc2c1
smiles_kekule: C1=CC=C2C=NC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2C=NC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
inchiKey: AWJUIBRHMBBTKR-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#6]:2
benzylpiperidine: N1(CC2=CC=CC=C2)CCCCC1
smiles_non_kekule: c1ccc(CN2CCCCC2)cc1
smiles_kekule: C1=CC=C(CN2CCCCC2)C=C1
inchi: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
inchiKey: NZVZVGPYTICZBZ-UHFFFAOYSA-N
smarts: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CC=C(CN2CCCCC2)C=C1
inchi: InChI=1S/C12H17N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1,3-4,7-8H,2,5-6,9-11H2
inchiKey: NZVZVGPYTICZBZ-UHFFFAOYSA-N
smarts: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1(-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
aminopyridazine: NC1=CC=CN=N1
smiles_non_kekule: Nc1cccnn1
smiles_kekule: NC1=CC=CN=N1
inchi: InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
inchiKey: LETVJWLLIMJADE-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#7]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#7]:1
smiles_kekule: NC1=CC=CN=N1
inchi: InChI=1S/C4H5N3/c5-4-2-1-3-6-7-4/h1-3H,(H2,5,7)
inchiKey: LETVJWLLIMJADE-UHFFFAOYSA-N
smarts: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#7]:1
smarts_isomeric: [#7]-[#6]1:[#6]:[#6]:[#6]:[#7]:[#7]:1
4-phenylpiperidine: C1(C2CCNCC2)=CC=CC=C1
smiles_non_kekule: c1ccc(C2CCNCC2)cc1
smiles_kekule: C1=CC=C(C2CCNCC2)C=C1
inchi: InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
inchiKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2CCNCC2)C=C1
inchi: InChI=1S/C11H15N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-5,11-12H,6-9H2
inchiKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]:[#6]:[#6]:[#6]:[#6]:1
chromone: O=C1C=COC2=CC=CC=C21
smiles_non_kekule: O=c1ccoc2ccccc12
smiles_kekule: O=C1C=COC2=CC=CC=C12
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: O=C1C=COC2=CC=CC=C12
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
4-hydroxyquinazoline: O=C1NC=NC2=CC=CC=C21
smiles_non_kekule: O=c1[nH]cnc2ccccc12
smiles_kekule: O=C1NC=NC2=CC=CC=C12
inchi: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
inchiKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: O=C1NC=NC2=CC=CC=C12
inchi: InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
inchiKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6]:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
benzothiophene: C12=CC=CC=C1SC=C2
smiles_non_kekule: c1ccc2sccc2c1
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#16]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#16]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#16]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#16]:[#6]:[#6]:2
benzofuran: C12=CC=CC=C1OC=C2
smiles_non_kekule: c1ccc2occc2c1
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#6]:2
quinoxaline: C12=CC=CC=C1N=CC=N2
smiles_non_kekule: c1ccc2nccnc2c1
smiles_kekule: C1=CC=C2N=CC=NC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
inchiKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CC=NC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-6H
inchiKey: XSCHRSMBECNVNS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#6]:[#7]:2
benzo[d]oxazole: C12=CC=CC=C1OC=N2
smiles_non_kekule: c1ccc2ocnc2c1
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2OC=NC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
inchiKey: BCMCBBGGLRIHSE-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#8]:[#6]:[#7]:2
1,2,3,4-tetrahydroisoquinoline: C12=CC=CC=C1CCNC2
smiles_non_kekule: c1ccc2c(c1)CCNC2
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
thiazolidine-2,4-dione: O=C(N1)SCC1=O
smiles_non_kekule: O=C1CSC(=O)N1
smiles_kekule: O=C1CSC(=O)N1
inchi: InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: ZOBPZXTWZATXDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smiles_kekule: O=C1CSC(=O)N1
inchi: InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: ZOBPZXTWZATXDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#16]-1)=[#8]
1,2,3,4-tetrahydroquinoline: C12=CC=CC=C1CCCN2
smiles_non_kekule: c1ccc2c(c1)CCCN2
smiles_kekule: C1=CC=C2NCCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
inchiKey: LBUJPTNKIBCYBY-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#7]-2
smiles_kekule: C1=CC=C2NCCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,4,6,10H,3,5,7H2
inchiKey: LBUJPTNKIBCYBY-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#7]-2
2H-chromen-2-one: O=C1OC2=CC=CC=C2C=C1
smiles_non_kekule: O=c1ccc2ccccc2o1
smiles_kekule: O=C1C=CC2=CC=CC=C2O1
inchi: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
inchiKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1
smiles_kekule: O=C1C=CC2=CC=CC=C2O1
inchi: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
inchiKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#8]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:[#6]:1
1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-one: O=C1N(C2CCNCC2)C3=CC=CC=C3N1
smiles_non_kekule: O=c1[nH]c2ccccc2n1C1CCNCC1
smiles_kekule: O=C1NC2=CC=CC=C2N1C1CCNCC1
inchi: InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
inchiKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smiles_kekule: O=C1NC2=CC=CC=C2N1C1CCNCC1
inchi: InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
inchiKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7](-[#6]2-[#6]-[#6]-[#7]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7H]:1
5H-dibenzo[b,e][1,4]diazepine: C1(C=CC=C2)=C2NC(C=CC=C3)=C3C=N1
smiles_non_kekule: C1=Nc2ccccc2Nc2ccccc21
smiles_kekule: C1=NC2=CC=CC=C2NC2=C1C=CC=C2
inchi: InChI=1S/C13H10N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h1-9,15H
inchiKey: BLOPFAKSIQBSIG-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#7]-2
smiles_kekule: C1=NC2=CC=CC=C2NC2=C1C=CC=C2
inchi: InChI=1S/C13H10N2/c1-2-6-11-10(5-1)9-14-12-7-3-4-8-13(12)15-11/h1-9,15H
inchiKey: BLOPFAKSIQBSIG-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]=[#7]-2
3,4-dihydropyrimidin-2(1H)-one: O=C1NC=CCN1
smiles_non_kekule: O=C1NC=CCN1
smiles_kekule: O=C1NC=CCN1
inchi: InChI=1S/C4H6N2O/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: QGKGASXQTBQINX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smiles_kekule: O=C1NC=CCN1
inchi: InChI=1S/C4H6N2O/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: QGKGASXQTBQINX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
3,4-dihydropyrimidine-2(1H)-thione: S=C1NC=CCN1
smiles_non_kekule: S=C1NC=CCN1
smiles_kekule: S=C1NC=CCN1
inchi: InChI=1S/C4H6N2S/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: MBOCEPWYDNXEKN-UHFFFAOYSA-N
smarts: [#16]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smarts_isomeric: [#16]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smiles_kekule: S=C1NC=CCN1
inchi: InChI=1S/C4H6N2S/c7-4-5-2-1-3-6-4/h1-2H,3H2,(H2,5,6,7)
inchiKey: MBOCEPWYDNXEKN-UHFFFAOYSA-N
smarts: [#16]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
smarts_isomeric: [#16]=[#6]1-[#7]-[#6]=[#6]-[#6]-[#7]-1
6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol: OCC1OC(O)C(O)C(O)C1O
smiles_non_kekule: OCC1OC(O)C(O)C(O)C1O
smiles_kekule: OCC1OC(O)C(O)C(O)C1O
inchi: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
inchiKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smarts_isomeric: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smiles_kekule: OCC1OC(O)C(O)C(O)C1O
inchi: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2
inchiKey: WQZGKKKJIJFFOK-UHFFFAOYSA-N
smarts: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
smarts_isomeric: [#8]-[#6]-[#6]1-[#8]-[#6](-[#8])-[#6](-[#8])-[#6](-[#8])-[#6]-1-[#8]
1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one: O=C(NC1)C2(CCNCC2)N1C3=CC=CC=C3
smiles_non_kekule: O=C1NCN(c2ccccc2)C12CCNCC2
smiles_kekule: O=C1NCN(C2=CC=CC=C2)C12CCNCC2
inchi: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
inchiKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C1NCN(C2=CC=CC=C2)C12CCNCC2
inchi: InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
inchiKey: HTQWGIHCFPWKAS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#7](-[#6]-12-[#6]-[#6]-[#7]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1,4-dihydropyridine: C1=CNC=CC1
smiles_non_kekule: C1=CNC=CC1
smiles_kekule: C1=CNC=CC1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2
inchiKey: YNGDWRXWKFWCJY-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#7]-[#6]=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#7]-[#6]=[#6]-[#6]-1
smiles_kekule: C1=CNC=CC1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2
inchiKey: YNGDWRXWKFWCJY-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#7]-[#6]=[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#7]-[#6]=[#6]-[#6]-1
2-(tetrazol-5-yl)biphenyl: C1(C2=CC=CC=C2C3=NN=NN3)=CC=CC=C1
smiles_non_kekule: c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
smiles_kekule: C1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1
inchi: InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
inchiKey: HLAYLOOJBAJIRU-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]2:[#7]:[#7]:[#7]:[#7H]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]2:[#7]:[#7]:[#7]:[#7H]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1
inchi: InChI=1S/C13H10N4/c1-2-6-10(7-3-1)11-8-4-5-9-12(11)13-14-16-17-15-13/h1-9H,(H,14,15,16,17)
inchiKey: HLAYLOOJBAJIRU-UHFFFAOYSA-N
smarts: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]2:[#7]:[#7]:[#7]:[#7H]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]2:[#7]:[#7]:[#7]:[#7H]:2):[#6]:[#6]:[#6]:[#6]:[#6]:1
problem_type: 20/25 (loop 0/0)
[15:21:30] WARNING: Accepted unusual valence(s): N(2) [15:21:30] WARNING: Omitted undefined stereo [15:21:30] WARNING: Omitted undefined stereo
Problem Template: _problem_rings_in_drugs
Write structure of rings in drugs molecules.
Answer:
structure of rings in drugs molecules:
benzene: C1=CC=CC=C1
pyridine: C1=CC=CN=C1
piperidine: N1CCCCC1
piperazine: N1CCNCC1
cyclohexane: C1CCCCC1
oxane: O1CCCCC1
imidazole: C1=NC=CN1
pyrrolidine: C1CCNC1
(R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one: O=C1C[C@@H]2N1C=CCS2
cyclopropane: C1CC1
tetrahydrofuran: C1CCOC1
thiazole: C1=NC=CS1
indole: C12=CC=CC=C1C=CN2
diazine: C1=NC=CC=N1
(R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one: O=C1N2CCS[C@@H]2C1
6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1C=CC(C2C[C@H](CCC3)C3CC2)C(CCC)=C1
tetrazole: N1=NN=C[N]1
cyclopentane: C1CCCC1
thiophenyl: C1=CC=CS1
naphthalene: C12=CC=CC=C1C=CC=C2
1H-benzo[d]imidazole: C12=CC=CC=C1N=CN2
quinoline: C12=CC=CC=C1C=CC=N2
1H-purine: C12=CNC=NC1=NC=N2
1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1CCC([C@@H]2C[C@H](CCC3)C3CC2)C(CCC)=C1
furan: C1=CC=CO1
1H-1,2,4-Triazole: N1=CN=CN1
10H-Phenothiazine: C12=CC=CC=C1NC3=C(C=CC=C3)S2
quinazoline: C12=CC=CC=C1C=NC=N2
morpholine: C1CNCCO1
pyrimidin-2(1H)-one: O=C1N=CC=CN1
quinolin-4(1H)-one: O=C1C2=C(C=CC=C2)NC=C1
(9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1C=CC([C@H]2CCC3[C@@H](CCC3)C2)C(CCC)=C1
isoxazole: C1=CC=NO1
imidazoline: C1=NCCN1
1,4-dihydropyridine: C1=CCC=CN1
pyrimidine-2,4(1H,3H)-dione: O=C(N1)NC=CC1=O
3,4-dihydro-2H-benzo[e][1,4]diazepin-2-one: O=C1N=C2C=CC=CC2=CNC1
cyclohexene: C1=CCCCC1
pyrrolidin-2-one: O=C1NCCC1
imidazolidine-2,4-dione: O=C(CN1)NC1=O
1,2,3,4-tetrahydroisoquinoline: C1(C=CC=C2)=C2CCNC1
3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: O=S1(NCNC2=C1C=CC=C2)=O
7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene: CCCC1=CC=CC=C1[C@@H]2C[C@H](CCC3)C3CC2
1H-pyrazole: N1=CC=CN1
quinuclidine: C1(CC2)CCN2CC1
epoxide: C1CO1
pyrazine: C1=CN=CC=N1
oxazolidinone: O=C1OCCN1
tetrahydronaphthalene: C1(C=CC=C2)=C2CCCC1
adamantane: C1(CC(C2)C3)CC2CC3C1
1,8-naphthyridin-4(1H)-one: O=C(C=CN1)C2=C1N=CC=C2
3,7-dihydro-1H-purine-2,6-dione: O=C(C(NC=N1)=C1N2)NC2=O
hexadecahydro-1H-cyclopenta[a]phenanthrene: CCC[C@H]1CCCCC1[C@@H]2C[C@H](CCC3)C3CC2
7,8,9,10-tetrahydrotetracene-5,12-dione: O=C(C(C=C(CCCC1)C1=C2)=C2C3=O)C4=C3C=CC=C4
cyclobutane: C1CCC1
1,2-dihydro-3H-1,2,4-triazol-3-one: O=C1NNC=N1
1,3,4-thiadiazole: C1=NN=CS1
azepane: C1NCCCCC1
8-azabicyclo[3.2.1]octane: C12CCCC(CC2)N1
piperidine-2,6-dione: O=C(N1)CCCC1=O
2,3-dihydro-1H-indene: O=C(N1)CCCC1=O
benzo[d]isoxazole: C12=CC=CC=C1C=NO2
1,9-dihydro-6H-purin-6-one: O=C1C2=C(NC=N2)N=CN1
9H-fluorene: C12=CC=CC=C1C3=C(C=CC=C3)C2
10,11-dihydro-5H-dibenzo[b,f]azepine: C12=CC=CC=C1CCC3=C(C=CC=C3)N2
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline: C12=CC=CC3=C1C(C[C@@H]4[C@@H]2CCCN4)=CN3
1H-pyrrole: C1=CC=CN1
1,3-dioxolane: O1CCOC1
(1R,5S)-3-azabicyclo[3.1.0]hexane: [C@@H]1(C2)[C@H]2CNC1
cyclopentanone: O=C1CCCC1
pyrrolidine-2,5-dione: O=C(N1)CCC1=O
pyrazolidine: O=C(NN1)CC1=O
(R)-1-azabicyclo[3.2.0]hept-2-en-7-one: O=C1N2C=CC[C@@H]2C1
thiazolidine-2,4-dione: O=C(CS1)NC1=O
benzofuran: C12=CC=CC=C1C=CO2
1H-indazole: C12=CC=CC=C1C=NN2
indolin-2-one: O=C1NC2=CC=CC=C2C1
benzo[b]thiophene: C12=CC=CC=C1C=CS2
(R)-1,2,3,7,8,8a-hexahydronaphthalene: C12=CCCC[C@@H]1CCC=C2
4,5,6,7-tetrahydrothieno[3,2-c]pyridine: C1(C=CS2)=C2CCNC1
4H-chromen-4-one: O=C(C=CO1)C2=C1C=CC=C2
3,4-dihydroquino-2(1H)-one: O=C(CC1)NC2=C1C=CC=C2
napthalene-1,4-dione: O=C(C=CC1=O)C2=C1C=CC=C2
2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: O=S(C1=C2C=CC=C1)(NC=N2)=O
4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine: C1(N2C(CN=C3)=NN=C2)=C3C=CC=C1
9H-thioxanthene: C12=CC=CC=C1CC3=C(C=CC=C3)S2
(5aR,8aR)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one: O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4
(3a1S,5aS,10bS)-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole: C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2
(4aR,5aR)-4a,5a,6,12a-tetrahydrotetracene-1,11(4H,5H)-dione: O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41
1H-1,2,3-triazole: N1=NC=CN1
azetidin-2-one: O=C1NCC1
oxetan-2-one: O=C1OCC1
Solution:
structure of rings in drugs molecules:
benzene: C1=CC=CC=C1
smiles_non_kekule: c1ccccc1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=CC=C1
inchi: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
inchiKey: UHOVQNZJYSORNB-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pyridine: C1=CC=CN=C1
smiles_non_kekule: c1ccncc1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smiles_kekule: C1=CC=NC=C1
inchi: InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H
inchiKey: JUJWROOIHBZHMG-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7]:[#6]:1
piperidine: N1CCCCC1
smiles_non_kekule: C1CCNCC1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCNCC1
inchi: InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
inchiKey: NQRYJNQNLNOLGT-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
piperazine: N1CCNCC1
smiles_non_kekule: C1CNCCN1
smiles_kekule: C1CNCCN1
inchi: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
inchiKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smiles_kekule: C1CNCCN1
inchi: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
inchiKey: GLUUGHFHXGJENI-UHFFFAOYSA-N
smarts: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#7]1-[#6]-[#6]-[#7]-[#6]-[#6]-1
cyclohexane: C1CCCCC1
smiles_non_kekule: C1CCCCC1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCCC1
inchi: InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2
inchiKey: XDTMQSROBMDMFD-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
oxane: O1CCCCC1
smiles_non_kekule: C1CCOCC1
smiles_kekule: C1CCOCC1
inchi: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
inchiKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N
smarts: [#8]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCOCC1
inchi: InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
inchiKey: DHXVGJBLRPWPCS-UHFFFAOYSA-N
smarts: [#8]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
imidazole: C1=NC=CN1
smiles_non_kekule: c1c[nH]cn1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smiles_kekule: C1=CNC=N1
inchi: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
inchiKey: RAXXELZNTBOGNW-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#7H]:1
pyrrolidine: C1CCNC1
smiles_non_kekule: C1CCNC1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smiles_kekule: C1CCNC1
inchi: InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
inchiKey: RWRDLPDLKQPQOW-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6]-1
(R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one: O=C1C[C@@H]2N1C=CCS2
smiles_non_kekule: O=C1C[C@H]2SCC=CN12
smiles_kekule: O=C1C[C@H]2SCC=CN12
inchi: InChI=1S/C6H7NOS/c8-5-4-6-7(5)2-1-3-9-6/h1-2,6H,3-4H2/t6-/m1/s1
inchiKey: FZEVMBJWXHDLDB-ZCFIWIBFSA-N
smarts: [#8]=[#6]1-[#6]-[#6H]2-[#7]-1-[#6]=[#6]-[#6]-[#16]-2
smarts_isomeric: [#8]=[#6]1-[#6]-[#6@@H]2-[#7]-1-[#6]=[#6]-[#6]-[#16]-2
smiles_kekule: O=C1C[C@H]2SCC=CN12
inchi: InChI=1S/C6H7NOS/c8-5-4-6-7(5)2-1-3-9-6/h1-2,6H,3-4H2/t6-/m1/s1
inchiKey: FZEVMBJWXHDLDB-ZCFIWIBFSA-N
smarts: [#8]=[#6]1-[#6]-[#6H]2-[#7]-1-[#6]=[#6]-[#6]-[#16]-2
smarts_isomeric: [#8]=[#6]1-[#6]-[#6@@H]2-[#7]-1-[#6]=[#6]-[#6]-[#16]-2
cyclopropane: C1CC1
smiles_non_kekule: C1CC1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
smiles_kekule: C1CC1
inchi: InChI=1S/C3H6/c1-2-3-1/h1-3H2
inchiKey: LVZWSLJZHVFIQJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-1
tetrahydrofuran: C1CCOC1
smiles_non_kekule: C1CCOC1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smiles_kekule: C1CCOC1
inchi: InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
inchiKey: WYURNTSHIVDZCO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#8]-[#6]-1
thiazole: C1=NC=CS1
smiles_non_kekule: c1cscn1
smiles_kekule: C1=CSC=N1
inchi: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
inchiKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smiles_kekule: C1=CSC=N1
inchi: InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H
inchiKey: FZWLAAWBMGSTSO-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#16]:1
indole: C12=CC=CC=C1C=CN2
smiles_non_kekule: c1ccc2[nH]ccc2c1
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smiles_kekule: C1=CC=C2NC=CC2=C1
inchi: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
inchiKey: SIKJAQJRHWYJAI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#7H]:2
diazine: C1=NC=CC=N1
smiles_non_kekule: c1cncnc1
smiles_kekule: C1=CN=CN=C1
inchi: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
inchiKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: C1=CN=CN=C1
inchi: InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
inchiKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#7]:[#6]:[#6]:[#6]:[#7]:1
(R)-4-thia-1-azabicyclo[3.2.0]heptan-7-one: O=C1N2CCS[C@@H]2C1
smiles_non_kekule: O=C1C[C@H]2SCCN12
smiles_kekule: O=C1C[C@H]2SCCN12
inchi: InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1
inchiKey: WSHJJCPTKWSMRR-RXMQYKEDSA-N
smarts: [#8]=[#6]1-[#7]2-[#6]-[#6]-[#16]-[#6H]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]2-[#6]-[#6]-[#16]-[#6@@H]-2-[#6]-1
smiles_kekule: O=C1C[C@H]2SCCN12
inchi: InChI=1S/C5H7NOS/c7-4-3-5-6(4)1-2-8-5/h5H,1-3H2/t5-/m1/s1
inchiKey: WSHJJCPTKWSMRR-RXMQYKEDSA-N
smarts: [#8]=[#6]1-[#7]2-[#6]-[#6]-[#16]-[#6H]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]2-[#6]-[#6]-[#16]-[#6@@H]-2-[#6]-1
6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1C=CC(C2C[C@H](CCC3)C3CC2)C(CCC)=C1
smiles_non_kekule: CCCC1=CC(=O)C=CC1C1CCC2CCC[C@H]2C1
smiles_kekule: CCCC1=CC(=O)C=CC1C1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h9-10,12-14,16,18H,2-8,11H2,1H3/t13?,14-,16?,18?/m0/s1
inchiKey: ICLIUBWHCFTNIQ-FMUUVHIJSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6]2-[#6]-[#6H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6]2-[#6]-[#6@@H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smiles_kekule: CCCC1=CC(=O)C=CC1C1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h9-10,12-14,16,18H,2-8,11H2,1H3/t13?,14-,16?,18?/m0/s1
inchiKey: ICLIUBWHCFTNIQ-FMUUVHIJSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6]2-[#6]-[#6H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6]2-[#6]-[#6@@H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
tetrazole: N1=NN=C[N]1
smiles_non_kekule: C1=NN=N[N]1
smiles_kekule: C1=NN=N[N]1
inchi: InChI=1S/CHN4/c1-2-4-5-3-1/h1H
inchiKey: GIQAUVQROAMBGV-UHFFFAOYSA-N
smarts: [#7]1=[#7]-[#7]=[#6]-[#7]-1
smarts_isomeric: [#7]1=[#7]-[#7]=[#6]-[#7]-1
smiles_kekule: C1=NN=N[N]1
inchi: InChI=1S/CHN4/c1-2-4-5-3-1/h1H
inchiKey: GIQAUVQROAMBGV-UHFFFAOYSA-N
smarts: [#7]1=[#7]-[#7]=[#6]-[#7]-1
smarts_isomeric: [#7]1=[#7]-[#7]=[#6]-[#7]-1
cyclopentane: C1CCCC1
smiles_non_kekule: C1CCCC1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCC1
inchi: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
inchiKey: RGSFGYAAUTVSQA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#6]-1
thiophenyl: C1=CC=CS1
smiles_non_kekule: c1ccsc1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: C1=CSC=C1
inchi: InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
inchiKey: YTPLMLYBLZKORZ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#16]:1
naphthalene: C12=CC=CC=C1C=CC=C2
smiles_non_kekule: c1ccc2ccccc2c1
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: C1=CC=C2C=CC=CC2=C1
inchi: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H
inchiKey: UFWIBTONFRDIAS-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
1H-benzo[d]imidazole: C12=CC=CC=C1N=CN2
smiles_non_kekule: c1ccc2[nH]cnc2c1
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#7H]:2
smiles_kekule: C1=CC=C2NC=NC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
inchiKey: HYZJCKYKOHLVJF-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7]:[#6]:[#7H]:2
quinoline: C12=CC=CC=C1C=CC=N2
smiles_non_kekule: c1ccc2ncccc2c1
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CC=CC2=C1
inchi: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H
inchiKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
1H-purine: C12=CNC=NC1=NC=N2
smiles_non_kekule: c1nc2c[nH]cnc-2n1
smiles_kekule: C1=NC2=CNC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#7H]:[#6]:[#7]:[#6]-1:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#7H]:[#6]:[#7]:[#6]-1:[#7]:[#6]:[#7]:2
smiles_kekule: C1=NC2=CNC=NC2=N1
inchi: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
inchiKey: KDCGOANMDULRCW-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#7H]:[#6]:[#7]:[#6]-1:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#7H]:[#6]:[#7]:[#6]-1:[#7]:[#6]:[#7]:2
1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1CCC([C@@H]2C[C@H](CCC3)C3CC2)C(CCC)=C1
smiles_non_kekule: CCCC1=CC(=O)CCC1[C@H]1CCC2CCC[C@H]2C1
smiles_kekule: CCCC1=CC(=O)CCC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H28O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h12-14,16,18H,2-11H2,1H3/t13?,14-,16-,18?/m0/s1
inchiKey: MRGLZXGXTZZPIP-NOAVELHRSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6](-[#6H]2-[#6]-[#6H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6](-[#6@@H]2-[#6]-[#6@@H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smiles_kekule: CCCC1=CC(=O)CCC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H28O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h12-14,16,18H,2-11H2,1H3/t13?,14-,16-,18?/m0/s1
inchiKey: MRGLZXGXTZZPIP-NOAVELHRSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6](-[#6H]2-[#6]-[#6H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6](-[#6@@H]2-[#6]-[#6@@H]3-[#6]-[#6]-[#6]-[#6]-3-[#6]-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
furan: C1=CC=CO1
smiles_non_kekule: c1ccoc1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smiles_kekule: C1=COC=C1
inchi: InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H
inchiKey: YLQBMQCUIZJEEH-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#8]:1
1H-1,2,4-Triazole: N1=CN=CN1
smiles_non_kekule: c1nc[nH]n1
smiles_kekule: C1=NNC=N1
inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
inchiKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
smarts: [#7]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#6]:[#7]:[#6]:[#7H]:1
smiles_kekule: C1=NNC=N1
inchi: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
inchiKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
smarts: [#7]1:[#6]:[#7]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#6]:[#7]:[#6]:[#7H]:1
10H-Phenothiazine: C12=CC=CC=C1NC3=C(C=CC=C3)S2
smiles_non_kekule: c1ccc2c(c1)Nc1ccccc1S2
smiles_kekule: C1=CC=C2SC3=C(C=CC=C3)NC2=C1
inchi: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
inchiKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smiles_kekule: C1=CC=C2SC3=C(C=CC=C3)NC2=C1
inchi: InChI=1S/C12H9NS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
inchiKey: WJFKNYWRSNBZNX-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
quinazoline: C12=CC=CC=C1C=NC=N2
smiles_non_kekule: c1ccc2ncncc2c1
smiles_kekule: C1=CC=C2N=CN=CC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
inchiKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smiles_kekule: C1=CC=C2N=CN=CC2=C1
inchi: InChI=1S/C8H6N2/c1-2-4-8-7(3-1)5-9-6-10-8/h1-6H
inchiKey: JWVCLYRUEFBMGU-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#6]:[#7]:2
morpholine: C1CNCCO1
smiles_non_kekule: C1COCCN1
smiles_kekule: C1COCCN1
inchi: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
inchiKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#7]-[#6]-[#6]-[#8]-1
smiles_kekule: C1COCCN1
inchi: InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2
inchiKey: YNAVUWVOSKDBBP-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]-[#6]-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#7]-[#6]-[#6]-[#8]-1
pyrimidin-2(1H)-one: O=C1N=CC=CN1
smiles_non_kekule: O=c1nccc[nH]1
smiles_kekule: O=C1N=CC=CN1
inchi: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
inchiKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7]:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7]:[#6]:[#6]:[#6]:[#7H]:1
smiles_kekule: O=C1N=CC=CN1
inchi: InChI=1S/C4H4N2O/c7-4-5-2-1-3-6-4/h1-3H,(H,5,6,7)
inchiKey: VTGOHKSTWXHQJK-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7]:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#7]:[#6]:[#6]:[#6]:[#7H]:1
quinolin-4(1H)-one: O=C1C2=C(C=CC=C2)NC=C1
smiles_non_kekule: O=c1cc[nH]c2ccccc12
smiles_kekule: O=C1C=CNC2=C1C=CC=C2
inchi: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
inchiKey: PMZDQRJGMBOQBF-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7H]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7H]:[#6]:[#6]:1
smiles_kekule: O=C1C=CNC2=C1C=CC=C2
inchi: InChI=1S/C9H7NO/c11-9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,10,11)
inchiKey: PMZDQRJGMBOQBF-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7H]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2):[#7H]:[#6]:[#6]:1
(9S,14R)-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one: O=C1C=CC([C@H]2CCC3[C@@H](CCC3)C2)C(CCC)=C1
smiles_non_kekule: CCCC1=CC(=O)C=CC1[C@H]1CCC2CCC[C@H]2C1
smiles_kekule: CCCC1=CC(=O)C=CC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h9-10,12-14,16,18H,2-8,11H2,1H3/t13?,14-,16-,18?/m0/s1
inchiKey: ICLIUBWHCFTNIQ-NOAVELHRSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6H]2-[#6]-[#6]-[#6]3-[#6H](-[#6]-[#6]-[#6]-3)-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6@H]2-[#6]-[#6]-[#6]3-[#6@@H](-[#6]-[#6]-[#6]-3)-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smiles_kekule: CCCC1=CC(=O)C=CC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26O/c1-2-4-15-12-17(19)9-10-18(15)16-8-7-13-5-3-6-14(13)11-16/h9-10,12-14,16,18H,2-8,11H2,1H3/t13?,14-,16-,18?/m0/s1
inchiKey: ICLIUBWHCFTNIQ-NOAVELHRSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6H]2-[#6]-[#6]-[#6]3-[#6H](-[#6]-[#6]-[#6]-3)-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](-[#6@H]2-[#6]-[#6]-[#6]3-[#6@@H](-[#6]-[#6]-[#6]-3)-[#6]-2)-[#6](-[#6]-[#6]-[#6])=[#6]-1
isoxazole: C1=CC=NO1
smiles_non_kekule: c1cnoc1
smiles_kekule: C1=CON=C1
inchi: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
inchiKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smiles_kekule: C1=CON=C1
inchi: InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
inchiKey: CTAPFRYPJLPFDF-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#7]:[#8]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#7]:[#8]:1
imidazoline: C1=NCCN1
smiles_non_kekule: C1=NCCN1
smiles_kekule: C1=NCCN1
inchi: InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)
inchiKey: MTNDZQHUAFNZQY-UHFFFAOYSA-N
smarts: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smiles_kekule: C1=NCCN1
inchi: InChI=1S/C3H6N2/c1-2-5-3-4-1/h3H,1-2H2,(H,4,5)
inchiKey: MTNDZQHUAFNZQY-UHFFFAOYSA-N
smarts: [#6]1=[#7]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#6]1=[#7]-[#6]-[#6]-[#7]-1
1,4-dihydropyridine: C1=CCC=CN1
smiles_non_kekule: C1=CNC=CC1
smiles_kekule: C1=CNC=CC1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2
inchiKey: YNGDWRXWKFWCJY-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-[#7]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-[#7]-1
smiles_kekule: C1=CNC=CC1
inchi: InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2
inchiKey: YNGDWRXWKFWCJY-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]=[#6]-[#7]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]=[#6]-[#7]-1
pyrimidine-2,4(1H,3H)-dione: O=C(N1)NC=CC1=O
smiles_non_kekule: O=c1cc[nH]c(=O)[nH]1
smiles_kekule: O=C1C=CNC(=O)N1
inchi: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
inchiKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6](:[#6]:[#6]:[#7H]:1)=[#8]
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6](:[#6]:[#6]:[#7H]:1)=[#8]
smiles_kekule: O=C1C=CNC(=O)N1
inchi: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
inchiKey: ISAKRJDGNUQOIC-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#6](:[#6]:[#6]:[#7H]:1)=[#8]
smarts_isomeric: [#8]=[#6]1:[#7H]:[#6](:[#6]:[#6]:[#7H]:1)=[#8]
3,4-dihydro-2H-benzo[e][1,4]diazepin-2-one: O=C1N=C2C=CC=CC2=CNC1
smiles_non_kekule: O=C1CNC=c2ccccc2=N1
smiles_kekule: O=C1CNC=C2C=CC=CC2=N1
inchi: InChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5,10H,6H2
inchiKey: CXQVJKKXCGVEBS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]=[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2=[#6]-[#7]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]=[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2=[#6]-[#7]-[#6]-1
smiles_kekule: O=C1CNC=C2C=CC=CC2=N1
inchi: InChI=1S/C9H8N2O/c12-9-6-10-5-7-3-1-2-4-8(7)11-9/h1-5,10H,6H2
inchiKey: CXQVJKKXCGVEBS-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]=[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2=[#6]-[#7]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]=[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2=[#6]-[#7]-[#6]-1
cyclohexene: C1=CCCCC1
smiles_non_kekule: C1=CCCCC1
smiles_kekule: C1=CCCCC1
inchi: InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
inchiKey: HGCIXCUEYOPUTN-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CCCCC1
inchi: InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2
inchiKey: HGCIXCUEYOPUTN-UHFFFAOYSA-N
smarts: [#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
pyrrolidin-2-one: O=C1NCCC1
smiles_non_kekule: O=C1CCCN1
smiles_kekule: O=C1CCCN1
inchi: InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
inchiKey: HNJBEVLQSNELDL-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-[#6]-1
smiles_kekule: O=C1CCCN1
inchi: InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
inchiKey: HNJBEVLQSNELDL-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-[#6]-1
imidazolidine-2,4-dione: O=C(CN1)NC1=O
smiles_non_kekule: O=C1CNC(=O)N1
smiles_kekule: O=C1CNC(=O)N1
inchi: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
inchiKey: WJRBRSLFGCUECM-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#7]-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]-[#7]-[#6](-[#7]-1)=[#8]
smiles_kekule: O=C1CNC(=O)N1
inchi: InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7)
inchiKey: WJRBRSLFGCUECM-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#7]-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]-[#7]-[#6](-[#7]-1)=[#8]
1,2,3,4-tetrahydroisoquinoline: C1(C=CC=C2)=C2CCNC1
smiles_non_kekule: c1ccc2c(c1)CCNC2
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smiles_kekule: C1=CC=C2CNCCC2=C1
inchi: InChI=1S/C9H11N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-4,10H,5-7H2
inchiKey: UWYZHKAOTLEWKK-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: O=S1(NCNC2=C1C=CC=C2)=O
smiles_non_kekule: O=S1(=O)NCNc2ccccc21
smiles_kekule: O=S1(=O)NCNC2=C1C=CC=C2
inchi: InChI=1S/C7H8N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-4,8-9H,5H2
inchiKey: OKXYPUDKVYVJDI-UHFFFAOYSA-N
smarts: [#8]=[#16]1(-[#7]-[#6]-[#7]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8]
smarts_isomeric: [#8]=[#16]1(-[#7]-[#6]-[#7]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8]
smiles_kekule: O=S1(=O)NCNC2=C1C=CC=C2
inchi: InChI=1S/C7H8N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-4,8-9H,5H2
inchiKey: OKXYPUDKVYVJDI-UHFFFAOYSA-N
smarts: [#8]=[#16]1(-[#7]-[#6]-[#7]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8]
smarts_isomeric: [#8]=[#16]1(-[#7]-[#6]-[#7]-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2)=[#8]
7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene: CCCC1=CC=CC=C1[C@@H]2C[C@H](CCC3)C3CC2
smiles_non_kekule: CCCc1ccccc1[C@H]1CCC2CCC[C@H]2C1
smiles_kekule: CCCC1=CC=CC=C1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26/c1-2-6-15-7-3-4-10-18(15)17-12-11-14-8-5-9-16(14)13-17/h3-4,7,10,14,16-17H,2,5-6,8-9,11-13H2,1H3/t14?,16-,17-/m0/s1
inchiKey: NTMHWPCYRJTPRQ-HGVHAKBWSA-N
smarts: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6H]1-[#6]-[#6H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6@@H]1-[#6]-[#6@@H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smiles_kekule: CCCC1=CC=CC=C1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H26/c1-2-6-15-7-3-4-10-18(15)17-12-11-14-8-5-9-16(14)13-17/h3-4,7,10,14,16-17H,2,5-6,8-9,11-13H2,1H3/t14?,16-,17-/m0/s1
inchiKey: NTMHWPCYRJTPRQ-HGVHAKBWSA-N
smarts: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6H]1-[#6]-[#6H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6@@H]1-[#6]-[#6@@H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
1H-pyrazole: N1=CC=CN1
smiles_non_kekule: c1cn[nH]c1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#7]1:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#6]:[#6]:[#6]:[#7H]:1
smiles_kekule: C1=CNN=C1
inchi: InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
inchiKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
smarts: [#7]1:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#6]:[#6]:[#6]:[#7H]:1
quinuclidine: C1(CC2)CCN2CC1
smiles_non_kekule: C1CN2CCC1CC2
smiles_kekule: C1CN2CCC1CC2
inchi: InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
inchiKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-2
smiles_kekule: C1CN2CCC1CC2
inchi: InChI=1S/C7H13N/c1-4-8-5-2-7(1)3-6-8/h7H,1-6H2
inchiKey: SBYHFKPVCBCYGV-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-2
epoxide: C1CO1
smiles_non_kekule: C1CO1
smiles_kekule: C1CO1
inchi: InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchiKey: IAYPIBMASNFSPL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-1
smiles_kekule: C1CO1
inchi: InChI=1S/C2H4O/c1-2-3-1/h1-2H2
inchiKey: IAYPIBMASNFSPL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-1
smarts_isomeric: [#6]1-[#6]-[#8]-1
pyrazine: C1=CN=CC=N1
smiles_non_kekule: c1cnccn1
smiles_kekule: C1=CN=CC=N1
inchi: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
inchiKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smiles_kekule: C1=CN=CC=N1
inchi: InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
inchiKey: KYQCOXFCLRTKLS-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#7]:[#6]:[#6]:[#7]:1
oxazolidinone: O=C1OCCN1
smiles_non_kekule: O=C1NCCO1
smiles_kekule: O=C1NCCO1
inchi: InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
inchiKey: IZXIZTKNFFYFOF-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6]-[#7]-1
smiles_kekule: O=C1NCCO1
inchi: InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
inchiKey: IZXIZTKNFFYFOF-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6]-[#7]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6]-[#7]-1
tetrahydronaphthalene: C1(C=CC=C2)=C2CCCC1
smiles_non_kekule: c1ccc2c(c1)CCCC2
smiles_kekule: C1=CC=C2CCCCC2=C1
inchi: InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
inchiKey: CXWXQJXEFPUFDZ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#6]-2
smiles_kekule: C1=CC=C2CCCCC2=C1
inchi: InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
inchiKey: CXWXQJXEFPUFDZ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]-[#6]-2
adamantane: C1(CC(C2)C3)CC2CC3C1
smiles_non_kekule: C1C2CC3CC1CC(C2)C3
smiles_kekule: C1C2CC3CC1CC(C2)C3
inchi: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
inchiKey: ORILYTVJVMAKLC-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smiles_kekule: C1C2CC3CC1CC(C2)C3
inchi: InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2
inchiKey: ORILYTVJVMAKLC-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smarts_isomeric: [#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
1,8-naphthyridin-4(1H)-one: O=C(C=CN1)C2=C1N=CC=C2
smiles_non_kekule: O=c1cc[nH]c2ncccc12
smiles_kekule: O=C1C=CNC2=C1C=CC=N2
inchi: InChI=1S/C8H6N2O/c11-7-3-5-10-8-6(7)2-1-4-9-8/h1-5H,(H,9,10,11)
inchiKey: NQUIRWXTTAMWIU-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smiles_kekule: O=C1C=CNC2=C1C=CC=N2
inchi: InChI=1S/C8H6N2O/c11-7-3-5-10-8-6(7)2-1-4-9-8/h1-5H,(H,9,10,11)
inchiKey: NQUIRWXTTAMWIU-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2
3,7-dihydro-1H-purine-2,6-dione: O=C(C(NC=N1)=C1N2)NC2=O
smiles_non_kekule: O=c1[nH]c(=O)c2[nH]cnc2[nH]1
smiles_kekule: O=C1NC(=O)C2=C(N=CN2)N1
inchi: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
inchiKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#7H]:[#6]:[#7]:[#6]:2:[#7H]:[#6](:[#7H]:1)=[#8]
smarts_isomeric: [#8]=[#6]1:[#6]2:[#7H]:[#6]:[#7]:[#6]:2:[#7H]:[#6](:[#7H]:1)=[#8]
smiles_kekule: O=C1NC(=O)C2=C(N=CN2)N1
inchi: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
inchiKey: LRFVTYWOQMYALW-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#7H]:[#6]:[#7]:[#6]:2:[#7H]:[#6](:[#7H]:1)=[#8]
smarts_isomeric: [#8]=[#6]1:[#6]2:[#7H]:[#6]:[#7]:[#6]:2:[#7H]:[#6](:[#7H]:1)=[#8]
hexadecahydro-1H-cyclopenta[a]phenanthrene: CCC[C@H]1CCCCC1[C@@H]2C[C@H](CCC3)C3CC2
smiles_non_kekule: CCC[C@H]1CCCCC1[C@H]1CCC2CCC[C@H]2C1
smiles_kekule: CCC[C@H]1CCCCC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H32/c1-2-6-15-7-3-4-10-18(15)17-12-11-14-8-5-9-16(14)13-17/h14-18H,2-13H2,1H3/t14?,15-,16-,17-,18?/m0/s1
inchiKey: VAXZFHBFXBHSQV-WHRQZHCMSA-N
smarts: [#6]-[#6]-[#6]-[#6H]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6H]1-[#6]-[#6H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6@H]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6@@H]1-[#6]-[#6@@H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smiles_kekule: CCC[C@H]1CCCCC1[C@H]1CCC2CCC[C@H]2C1
inchi: InChI=1S/C18H32/c1-2-6-15-7-3-4-10-18(15)17-12-11-14-8-5-9-16(14)13-17/h14-18H,2-13H2,1H3/t14?,15-,16-,17-,18?/m0/s1
inchiKey: VAXZFHBFXBHSQV-WHRQZHCMSA-N
smarts: [#6]-[#6]-[#6]-[#6H]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6H]1-[#6]-[#6H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6@H]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#6@@H]1-[#6]-[#6@@H]2-[#6]-[#6]-[#6]-[#6]-2-[#6]-[#6]-1
7,8,9,10-tetrahydrotetracene-5,12-dione: O=C(C(C=C(CCCC1)C1=C2)=C2C3=O)C4=C3C=CC=C4
smiles_non_kekule: O=C1c2ccccc2C(=O)c2cc3c(cc21)CCCC3
smiles_kekule: O=C1C2=C(C=CC=C2)C(=O)C2=C1C=C1CCCCC1=C2
inchi: InChI=1S/C18H14O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h3-4,7-10H,1-2,5-6H2
inchiKey: XFOHBSLKSOSFBE-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]2:[#6]:[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]:3:[#6]:[#6]:2-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]2:[#6]:[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]:3:[#6]:[#6]:2-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C1C2=C(C=CC=C2)C(=O)C2=C1C=C1CCCCC1=C2
inchi: InChI=1S/C18H14O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h3-4,7-10H,1-2,5-6H2
inchiKey: XFOHBSLKSOSFBE-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]2:[#6]:[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]:3:[#6]:[#6]:2-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]2:[#6]:[#6]3-[#6]-[#6]-[#6]-[#6]-[#6]:3:[#6]:[#6]:2-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
cyclobutane: C1CCC1
smiles_non_kekule: C1CCC1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCC1
inchi: InChI=1S/C4H8/c1-2-4-3-1/h1-4H2
inchiKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-1
1,2-dihydro-3H-1,2,4-triazol-3-one: O=C1NNC=N1
smiles_non_kekule: O=c1nc[nH][nH]1
smiles_kekule: O=C1N=CNN1
inchi: InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
inchiKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#8]=[#6]1:[#7H]:[#7H]:[#6]:[#7]:1
smiles_kekule: O=C1N=CNN1
inchi: InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)
inchiKey: LZTSCEYDCZBRCJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#7H]:[#7H]:[#6]:[#7]:1
smarts_isomeric: [#8]=[#6]1:[#7H]:[#7H]:[#6]:[#7]:1
1,3,4-thiadiazole: C1=NN=CS1
smiles_non_kekule: c1nncs1
smiles_kekule: C1=NN=CS1
inchi: InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H
inchiKey: MBIZXFATKUQOOA-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#6]:[#16]:1
smiles_kekule: C1=NN=CS1
inchi: InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H
inchiKey: MBIZXFATKUQOOA-UHFFFAOYSA-N
smarts: [#6]1:[#7]:[#7]:[#6]:[#16]:1
smarts_isomeric: [#6]1:[#7]:[#7]:[#6]:[#16]:1
azepane: C1NCCCCC1
smiles_non_kekule: C1CCCNCC1
smiles_kekule: C1CCCNCC1
inchi: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
inchiKey: ZSIQJIWKELUFRJ-UHFFFAOYSA-N
smarts: [#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1CCCNCC1
inchi: InChI=1S/C6H13N/c1-2-4-6-7-5-3-1/h7H,1-6H2
inchiKey: ZSIQJIWKELUFRJ-UHFFFAOYSA-N
smarts: [#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#7]-[#6]-[#6]-[#6]-[#6]-[#6]-1
8-azabicyclo[3.2.1]octane: C12CCCC(CC2)N1
smiles_non_kekule: C1CC2CCC(C1)N2
smiles_kekule: C1CC2CCC(C1)N2
inchi: InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2
inchiKey: DGGKXQQCVPAUEA-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-2
smiles_kekule: C1CC2CCC(C1)N2
inchi: InChI=1S/C7H13N/c1-2-6-4-5-7(3-1)8-6/h6-8H,1-5H2
inchiKey: DGGKXQQCVPAUEA-UHFFFAOYSA-N
smarts: [#6]12-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-2
smarts_isomeric: [#6]12-[#6]-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7]-2
piperidine-2,6-dione: O=C(N1)CCCC1=O
smiles_non_kekule: O=C1CCCC(=O)N1
smiles_kekule: O=C1CCCC(=O)N1
inchi: InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
inchiKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smiles_kekule: O=C1CCCC(=O)N1
inchi: InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
inchiKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
2,3-dihydro-1H-indene: O=C(N1)CCCC1=O
smiles_non_kekule: O=C1CCCC(=O)N1
smiles_kekule: O=C1CCCC(=O)N1
inchi: InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
inchiKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smiles_kekule: O=C1CCCC(=O)N1
inchi: InChI=1S/C5H7NO2/c7-4-2-1-3-5(8)6-4/h1-3H2,(H,6,7,8)
inchiKey: KNCYXPMJDCCGSJ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-[#6]-1)=[#8]
benzo[d]isoxazole: C12=CC=CC=C1C=NO2
smiles_non_kekule: c1ccc2oncc2c1
smiles_kekule: C1=CC=C2ON=CC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
inchiKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#8]:2
smiles_kekule: C1=CC=C2ON=CC2=C1
inchi: InChI=1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H
inchiKey: KTZQTRPPVKQPFO-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#8]:2
1,9-dihydro-6H-purin-6-one: O=C1C2=C(NC=N2)N=CN1
smiles_non_kekule: O=c1[nH]cnc2[nH]cnc12
smiles_kekule: O=C1NC=NC2=C1N=CN2
inchi: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
inchiKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](:[#7H]:[#6]:[#7]:2):[#7]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](:[#7H]:[#6]:[#7]:2):[#7]:[#6]:[#7H]:1
smiles_kekule: O=C1NC=NC2=C1N=CN2
inchi: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
inchiKey: FDGQSTZJBFJUBT-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]2:[#6](:[#7H]:[#6]:[#7]:2):[#7]:[#6]:[#7H]:1
smarts_isomeric: [#8]=[#6]1:[#6]2:[#6](:[#7H]:[#6]:[#7]:2):[#7]:[#6]:[#7H]:1
9H-fluorene: C12=CC=CC=C1C3=C(C=CC=C3)C2
smiles_non_kekule: c1ccc2c(c1)Cc1ccccc1-2
smiles_kekule: C1=CC=C2C(=C1)CC1=C2C=CC=C1
inchi: InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
inchiKey: NIHNNTQXNPWCJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-2
smiles_kekule: C1=CC=C2C(=C1)CC1=C2C=CC=C1
inchi: InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2
inchiKey: NIHNNTQXNPWCJQ-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#6]-2
10,11-dihydro-5H-dibenzo[b,f]azepine: C12=CC=CC=C1CCC3=C(C=CC=C3)N2
smiles_non_kekule: c1ccc2c(c1)CCc1ccccc1N2
smiles_kekule: C1=CC=C2NC3=C(C=CC=C3)CCC2=C1
inchi: InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
inchiKey: ZSMRRZONCYIFNB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-2
smiles_kekule: C1=CC=C2NC3=C(C=CC=C3)CCC2=C1
inchi: InChI=1S/C14H13N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-8,15H,9-10H2
inchiKey: ZSMRRZONCYIFNB-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#7]-2
(6aR,10aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinoline: C12=CC=CC3=C1C(C[C@@H]4[C@@H]2CCCN4)=CN3
smiles_non_kekule: c1cc2c3c(c[nH]c3c1)C[C@H]1NCCC[C@H]21
smiles_kekule: C1=CC2=C3C(=CN2)C[C@H]2NCCC[C@@H]2C3=C1
inchi: InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1
inchiKey: RHGUXDUPXYFCTE-ZWNOBZJWSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]3:[#6]:1:[#6](-[#6]-[#6H]1-[#6H]-2-[#6]-[#6]-[#6]-[#7]-1):[#6]:[#7H]:3
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]3:[#6]:1:[#6](-[#6]-[#6@@H]1-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-1):[#6]:[#7H]:3
smiles_kekule: C1=CC2=C3C(=CN2)C[C@H]2NCCC[C@@H]2C3=C1
inchi: InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1
inchiKey: RHGUXDUPXYFCTE-ZWNOBZJWSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]3:[#6]:1:[#6](-[#6]-[#6H]1-[#6H]-2-[#6]-[#6]-[#6]-[#7]-1):[#6]:[#7H]:3
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]3:[#6]:1:[#6](-[#6]-[#6@@H]1-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-1):[#6]:[#7H]:3
1H-pyrrole: C1=CC=CN1
smiles_non_kekule: c1cc[nH]c1
smiles_kekule: C1=CNC=C1
inchi: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
inchiKey: KAESVJOAVNADME-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7H]:1
smiles_kekule: C1=CNC=C1
inchi: InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H
inchiKey: KAESVJOAVNADME-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#7H]:1
1,3-dioxolane: O1CCOC1
smiles_non_kekule: C1COCO1
smiles_kekule: C1COCO1
inchi: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
inchiKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N
smarts: [#8]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#8]1-[#6]-[#6]-[#8]-[#6]-1
smiles_kekule: C1COCO1
inchi: InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
inchiKey: WNXJIVFYUVYPPR-UHFFFAOYSA-N
smarts: [#8]1-[#6]-[#6]-[#8]-[#6]-1
smarts_isomeric: [#8]1-[#6]-[#6]-[#8]-[#6]-1
(1R,5S)-3-azabicyclo[3.1.0]hexane: [C@@H]1(C2)[C@H]2CNC1
smiles_non_kekule: C1NC[C@@H]2C[C@H]12
smiles_kekule: C1NC[C@@H]2C[C@H]12
inchi: InChI=1S/C5H9N/c1-4-2-6-3-5(1)4/h4-6H,1-3H2/t4-,5+
inchiKey: HGWUUOXXAIISDB-SYDPRGILSA-N
smarts: [#6]1-[#6H]2-[#6H]-1-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]1-[#6@@H]2-[#6@H]-1-[#6]-[#7]-[#6]-2
smiles_kekule: C1NC[C@@H]2C[C@H]12
inchi: InChI=1S/C5H9N/c1-4-2-6-3-5(1)4/h4-6H,1-3H2/t4-,5+
inchiKey: HGWUUOXXAIISDB-SYDPRGILSA-N
smarts: [#6]1-[#6H]2-[#6H]-1-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]1-[#6@@H]2-[#6@H]-1-[#6]-[#7]-[#6]-2
cyclopentanone: O=C1CCCC1
smiles_non_kekule: O=C1CCCC1
smiles_kekule: O=C1CCCC1
inchi: InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
inchiKey: BGTOWKSIORTVQH-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: O=C1CCCC1
inchi: InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2
inchiKey: BGTOWKSIORTVQH-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6]-[#6]-1
pyrrolidine-2,5-dione: O=C(N1)CCC1=O
smiles_non_kekule: O=C1CCC(=O)N1
smiles_kekule: O=C1CCC(=O)N1
inchi: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
inchiKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-1)=[#8]
smiles_kekule: O=C1CCC(=O)N1
inchi: InChI=1S/C4H5NO2/c6-3-1-2-4(7)5-3/h1-2H2,(H,5,6,7)
inchiKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#6](-[#6]-[#6]-1)=[#8]
pyrazolidine: O=C(NN1)CC1=O
smiles_non_kekule: O=C1CC(=O)NN1
smiles_kekule: O=C1CC(=O)NN1
inchi: InChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7)
inchiKey: DNTVKOMHCDKATN-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#7]-[#6](-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#7]-[#6](-[#6]-1)=[#8]
smiles_kekule: O=C1CC(=O)NN1
inchi: InChI=1S/C3H4N2O2/c6-2-1-3(7)5-4-2/h1H2,(H,4,6)(H,5,7)
inchiKey: DNTVKOMHCDKATN-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#7]-[#6](-[#6]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#7]-[#7]-[#6](-[#6]-1)=[#8]
(R)-1-azabicyclo[3.2.0]hept-2-en-7-one: O=C1N2C=CC[C@@H]2C1
smiles_non_kekule: O=C1C[C@H]2CC=CN12
smiles_kekule: O=C1C[C@H]2CC=CN12
inchi: InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1
inchiKey: YZBQHRLRFGPBSL-RXMQYKEDSA-N
smarts: [#8]=[#6]1-[#7]2-[#6]=[#6]-[#6]-[#6H]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]2-[#6]=[#6]-[#6]-[#6@@H]-2-[#6]-1
smiles_kekule: O=C1C[C@H]2CC=CN12
inchi: InChI=1S/C6H7NO/c8-6-4-5-2-1-3-7(5)6/h1,3,5H,2,4H2/t5-/m1/s1
inchiKey: YZBQHRLRFGPBSL-RXMQYKEDSA-N
smarts: [#8]=[#6]1-[#7]2-[#6]=[#6]-[#6]-[#6H]-2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]2-[#6]=[#6]-[#6]-[#6@@H]-2-[#6]-1
thiazolidine-2,4-dione: O=C(CS1)NC1=O
smiles_non_kekule: O=C1CSC(=O)N1
smiles_kekule: O=C1CSC(=O)N1
inchi: InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: ZOBPZXTWZATXDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#16]-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]-[#16]-[#6](-[#7]-1)=[#8]
smiles_kekule: O=C1CSC(=O)N1
inchi: InChI=1S/C3H3NO2S/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
inchiKey: ZOBPZXTWZATXDG-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#16]-[#6](-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#6]1-[#6]-[#16]-[#6](-[#7]-1)=[#8]
benzofuran: C12=CC=CC=C1C=CO2
smiles_non_kekule: c1ccc2occc2c1
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smiles_kekule: C1=CC=C2OC=CC2=C1
inchi: InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: IANQTJSKSUMEQM-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#8]:2
1H-indazole: C12=CC=CC=C1C=NN2
smiles_non_kekule: c1ccc2[nH]ncc2c1
smiles_kekule: C1=CC=C2NN=CC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
inchiKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#7H]:2
smiles_kekule: C1=CC=C2NN=CC2=C1
inchi: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
inchiKey: BAXOFTOLAUCFNW-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#7H]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#7]:[#7H]:2
indolin-2-one: O=C1NC2=CC=CC=C2C1
smiles_non_kekule: O=C1Cc2ccccc2N1
smiles_kekule: O=C1CC2=CC=CC=C2N1
inchi: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
inchiKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smiles_kekule: O=C1CC2=CC=CC=C2N1
inchi: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
inchiKey: JYGFTBXVXVMTGB-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#6]-1
benzo[b]thiophene: C12=CC=CC=C1C=CS2
smiles_non_kekule: c1ccc2sccc2c1
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smiles_kekule: C1=CC=C2SC=CC2=C1
inchi: InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
inchiKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#6]:[#6]:[#16]:2
(R)-1,2,3,7,8,8a-hexahydronaphthalene: C12=CCCC[C@@H]1CCC=C2
smiles_non_kekule: C1=CC2=CCCC[C@@H]2CC1
smiles_kekule: C1=CC2=CCCC[C@@H]2CC1
inchi: InChI=1S/C10H14/c1-2-6-10-8-4-3-7-9(10)5-1/h1,5,7,10H,2-4,6,8H2/t10-/m0/s1
inchiKey: ZGYZCSRPTRJWLK-JTQLQIEISA-N
smarts: [#6]12=[#6]-[#6]-[#6]-[#6]-[#6H]-1-[#6]-[#6]-[#6]=[#6]-2
smarts_isomeric: [#6]12=[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#6]-[#6]=[#6]-2
smiles_kekule: C1=CC2=CCCC[C@@H]2CC1
inchi: InChI=1S/C10H14/c1-2-6-10-8-4-3-7-9(10)5-1/h1,5,7,10H,2-4,6,8H2/t10-/m0/s1
inchiKey: ZGYZCSRPTRJWLK-JTQLQIEISA-N
smarts: [#6]12=[#6]-[#6]-[#6]-[#6]-[#6H]-1-[#6]-[#6]-[#6]=[#6]-2
smarts_isomeric: [#6]12=[#6]-[#6]-[#6]-[#6]-[#6@@H]-1-[#6]-[#6]-[#6]=[#6]-2
4,5,6,7-tetrahydrothieno[3,2-c]pyridine: C1(C=CS2)=C2CCNC1
smiles_non_kekule: c1cc2c(s1)CCNC2
smiles_kekule: C1=CC2=C(CCNC2)S1
inchi: InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2
inchiKey: OGUWOLDNYOTRBO-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#16]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#16]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smiles_kekule: C1=CC2=C(CCNC2)S1
inchi: InChI=1S/C7H9NS/c1-3-8-5-6-2-4-9-7(1)6/h2,4,8H,1,3,5H2
inchiKey: OGUWOLDNYOTRBO-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#16]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#16]:[#6]:1-[#6]-[#6]-[#7]-[#6]-2
4H-chromen-4-one: O=C(C=CO1)C2=C1C=CC=C2
smiles_non_kekule: O=c1ccoc2ccccc12
smiles_kekule: O=C1C=COC2=C1C=CC=C2
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C1C=COC2=C1C=CC=C2
inchi: InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
inchiKey: OTAFHZMPRISVEM-UHFFFAOYSA-N
smarts: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1:[#6]:[#6]:[#8]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
3,4-dihydroquino-2(1H)-one: O=C(CC1)NC2=C1C=CC=C2
smiles_non_kekule: O=C1CCc2ccccc2N1
smiles_kekule: O=C1CCC2=C(C=CC=C2)N1
inchi: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
inchiKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6]2:[#6](-[#7]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6]2:[#6](-[#7]-1):[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C1CCC2=C(C=CC=C2)N1
inchi: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)
inchiKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]-[#6]-[#6]2:[#6](-[#7]-1):[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]-[#6]-[#6]2:[#6](-[#7]-1):[#6]:[#6]:[#6]:[#6]:2
napthalene-1,4-dione: O=C(C=CC1=O)C2=C1C=CC=C2
smiles_non_kekule: O=C1C=CC(=O)c2ccccc21
smiles_kekule: O=C1C=CC(=O)C2=C1C=CC=C2
inchi: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
inchiKey: FRASJONUBLZVQX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C1C=CC(=O)C2=C1C=CC=C2
inchi: InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H
inchiKey: FRASJONUBLZVQX-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6]1-[#6]=[#6]-[#6](=[#8])-[#6]2:[#6]-1:[#6]:[#6]:[#6]:[#6]:2
2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide: O=S(C1=C2C=CC=C1)(NC=N2)=O
smiles_non_kekule: O=S1(=O)NC=Nc2ccccc21
smiles_kekule: O=S1(=O)NC=NC2=C1C=CC=C2
inchi: InChI=1S/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-5H,(H,8,9)
inchiKey: BBNGVMNBBLPZIR-UHFFFAOYSA-N
smarts: [#8]=[#16]1(-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]=[#6]-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#16]1(-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]=[#6]-[#7]-1)=[#8]
smiles_kekule: O=S1(=O)NC=NC2=C1C=CC=C2
inchi: InChI=1S/C7H6N2O2S/c10-12(11)7-4-2-1-3-6(7)8-5-9-12/h1-5H,(H,8,9)
inchiKey: BBNGVMNBBLPZIR-UHFFFAOYSA-N
smarts: [#8]=[#16]1(-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]=[#6]-[#7]-1)=[#8]
smarts_isomeric: [#8]=[#16]1(-[#6]2:[#6](:[#6]:[#6]:[#6]:[#6]:2)-[#7]=[#6]-[#7]-1)=[#8]
4H-benzo[f][1,2,4]triazolo[4,3-a][1,4]diazepine: C1(N2C(CN=C3)=NN=C2)=C3C=CC=C1
smiles_non_kekule: C1=NCc2nncn2-c2ccccc21
smiles_kekule: C1=NCC2=NN=CN2C2=C1C=CC=C2
inchi: InChI=1S/C10H8N4/c1-2-4-9-8(3-1)5-11-6-10-13-12-7-14(9)10/h1-5,7H,6H2
inchiKey: LKRNZLYYWVHIFZ-UHFFFAOYSA-N
smarts: [#6]12-[#7]3:[#6](-[#6]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#6]:3
smarts_isomeric: [#6]12-[#7]3:[#6](-[#6]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#6]:3
smiles_kekule: C1=NCC2=NN=CN2C2=C1C=CC=C2
inchi: InChI=1S/C10H8N4/c1-2-4-9-8(3-1)5-11-6-10-13-12-7-14(9)10/h1-5,7H,6H2
inchiKey: LKRNZLYYWVHIFZ-UHFFFAOYSA-N
smarts: [#6]12-[#7]3:[#6](-[#6]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#6]:3
smarts_isomeric: [#6]12-[#7]3:[#6](-[#6]-[#7]=[#6]-[#6]:1:[#6]:[#6]:[#6]:[#6]:2):[#7]:[#7]:[#6]:3
9H-thioxanthene: C12=CC=CC=C1CC3=C(C=CC=C3)S2
smiles_non_kekule: c1ccc2c(c1)Cc1ccccc1S2
smiles_kekule: C1=CC=C2SC3=C(C=CC=C3)CC2=C1
inchi: InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
inchiKey: PQJUJGAVDBINPI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smiles_kekule: C1=CC=C2SC3=C(C=CC=C3)CC2=C1
inchi: InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2
inchiKey: PQJUJGAVDBINPI-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6]:[#6]:1)-[#16]-2
(5aR,8aR)-5,8,8a,9-tetrahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(5aH)-one: O=C(OC1)[C@H]2[C@H]1CC3=CC4=C(C=C3C2)OCO4
smiles_non_kekule: O=C1OC[C@@H]2Cc3cc4c(cc3C[C@@H]12)OCO4
smiles_kekule: O=C1OC[C@@H]2CC3=CC4=C(C=C3C[C@@H]12)OCO4
inchi: InChI=1S/C13H12O4/c14-13-10-2-8-4-12-11(16-6-17-12)3-7(8)1-9(10)5-15-13/h3-4,9-10H,1-2,5-6H2/t9-,10+/m0/s1
inchiKey: KDAVTDIQCUOJNV-VHSXEESVSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6H]2-[#6H]-1-[#6]-[#6]1:[#6](-[#6]-2):[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6@H]2-[#6@H]-1-[#6]-[#6]1:[#6](-[#6]-2):[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smiles_kekule: O=C1OC[C@@H]2CC3=CC4=C(C=C3C[C@@H]12)OCO4
inchi: InChI=1S/C13H12O4/c14-13-10-2-8-4-12-11(16-6-17-12)3-7(8)1-9(10)5-15-13/h3-4,9-10H,1-2,5-6H2/t9-,10+/m0/s1
inchiKey: KDAVTDIQCUOJNV-VHSXEESVSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6H]2-[#6H]-1-[#6]-[#6]1:[#6](-[#6]-2):[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6@H]2-[#6@H]-1-[#6]-[#6]1:[#6](-[#6]-2):[#6]:[#6]2:[#6](:[#6]:1)-[#8]-[#6]-[#8]-2
(3a1S,5aS,10bS)-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole: C12=CC=CC=C1[C@@]34[C@H](CCC5[C@@H]3N(CC=C5)CC4)N2
smiles_non_kekule: C1=CC2CC[C@@H]3Nc4ccccc4[C@@]34CCN(C1)[C@@H]24
smiles_kekule: C1=CC2CC[C@@H]3NC4=CC=CC=C4[C@@]34CCN(C1)[C@@H]24
inchi: InChI=1S/C17H20N2/c1-2-6-14-13(5-1)17-9-11-19-10-3-4-12(16(17)19)7-8-15(17)18-14/h1-6,12,15-16,18H,7-11H2/t12?,15-,16-,17-/m0/s1
inchiKey: CHFSMDACATVRBM-CPWCDSSXSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]13-[#6H](-[#6]-[#6]-[#6]4-[#6H]-1-[#7](-[#6]-[#6]=[#6]-4)-[#6]-[#6]-3)-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6@@]13-[#6@H](-[#6]-[#6]-[#6]4-[#6@@H]-1-[#7](-[#6]-[#6]=[#6]-4)-[#6]-[#6]-3)-[#7]-2
smiles_kekule: C1=CC2CC[C@@H]3NC4=CC=CC=C4[C@@]34CCN(C1)[C@@H]24
inchi: InChI=1S/C17H20N2/c1-2-6-14-13(5-1)17-9-11-19-10-3-4-12(16(17)19)7-8-15(17)18-14/h1-6,12,15-16,18H,7-11H2/t12?,15-,16-,17-/m0/s1
inchiKey: CHFSMDACATVRBM-CPWCDSSXSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]13-[#6H](-[#6]-[#6]-[#6]4-[#6H]-1-[#7](-[#6]-[#6]=[#6]-4)-[#6]-[#6]-3)-[#7]-2
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6@@]13-[#6@H](-[#6]-[#6]-[#6]4-[#6@@H]-1-[#7](-[#6]-[#6]=[#6]-4)-[#6]-[#6]-3)-[#7]-2
(4aR,5aR)-4a,5a,6,12a-tetrahydrotetracene-1,11(4H,5H)-dione: O=C1C2=CC3[C@H](CC=CC3=O)C[C@@H]2CC4=CC=CC=C41
smiles_non_kekule: O=C1C2=CC3C(=O)C=CC[C@@H]3C[C@@H]2Cc2ccccc21
smiles_kekule: O=C1C2=CC3C(=O)C=CC[C@@H]3C[C@@H]2CC2=CC=CC=C12
inchi: InChI=1S/C18H16O2/c19-17-7-3-5-12-9-13-8-11-4-1-2-6-14(11)18(20)16(13)10-15(12)17/h1-4,6-7,10,12-13,15H,5,8-9H2/t12-,13+,15?/m1/s1
inchiKey: KRZVXWRCQRFOLN-NEJHNUGDSA-N
smarts: [#8]=[#6]1-[#6]2=[#6]-[#6]3-[#6H](-[#6]-[#6]=[#6]-[#6]-3=[#8])-[#6]-[#6H]-2-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1
smarts_isomeric: [#8]=[#6]1-[#6]2=[#6]-[#6]3-[#6@H](-[#6]-[#6]=[#6]-[#6]-3=[#8])-[#6]-[#6@@H]-2-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1
smiles_kekule: O=C1C2=CC3C(=O)C=CC[C@@H]3C[C@@H]2CC2=CC=CC=C12
inchi: InChI=1S/C18H16O2/c19-17-7-3-5-12-9-13-8-11-4-1-2-6-14(11)18(20)16(13)10-15(12)17/h1-4,6-7,10,12-13,15H,5,8-9H2/t12-,13+,15?/m1/s1
inchiKey: KRZVXWRCQRFOLN-NEJHNUGDSA-N
smarts: [#8]=[#6]1-[#6]2=[#6]-[#6]3-[#6H](-[#6]-[#6]=[#6]-[#6]-3=[#8])-[#6]-[#6H]-2-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1
smarts_isomeric: [#8]=[#6]1-[#6]2=[#6]-[#6]3-[#6@H](-[#6]-[#6]=[#6]-[#6]-3=[#8])-[#6]-[#6@@H]-2-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-1
1H-1,2,3-triazole: N1=NC=CN1
smiles_non_kekule: c1c[nH]nn1
smiles_kekule: C1=CNN=N1
inchi: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
inchiKey: QWENRTYMTSOGBR-UHFFFAOYSA-N
smarts: [#7]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#7]:[#6]:[#6]:[#7H]:1
smiles_kekule: C1=CNN=N1
inchi: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
inchiKey: QWENRTYMTSOGBR-UHFFFAOYSA-N
smarts: [#7]1:[#7]:[#6]:[#6]:[#7H]:1
smarts_isomeric: [#7]1:[#7]:[#6]:[#6]:[#7H]:1
azetidin-2-one: O=C1NCC1
smiles_non_kekule: O=C1CCN1
smiles_kekule: O=C1CCN1
inchi: InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
inchiKey: MNFORVFSTILPAW-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-1
smiles_kekule: O=C1CCN1
inchi: InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)
inchiKey: MNFORVFSTILPAW-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#7]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#7]-[#6]-[#6]-1
oxetan-2-one: O=C1OCC1
smiles_non_kekule: O=C1CCO1
smiles_kekule: O=C1CCO1
inchi: InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
inchiKey: VEZXCJBBBCKRPI-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6]-1
smiles_kekule: O=C1CCO1
inchi: InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
inchiKey: VEZXCJBBBCKRPI-UHFFFAOYSA-N
smarts: [#8]=[#6]1-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6]1-[#8]-[#6]-[#6]-1
problem_type: 21/25 (loop 0/0)
[15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Charges were rearranged [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Omitted undefined stereo [15:21:52] WARNING: Charges were rearranged [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Charges were rearranged [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo; Proton(s) added/removed [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Proton(s) added/removed; Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:53] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Charges were rearranged [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo [15:21:54] WARNING: Omitted undefined stereo
Problem Template: _problem_schedule_one
Write structure of schedule one molecules.
Answer:
structure of schedule one molecules:
acetyl-alpha-methylfentanyl: CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C
acetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
acetylfentanyl: CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
acrylfentanyl: C=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
ah-7921: ClC1=CC=C(C(NCC2(CCCCC2)N(C)C)=O)C=C1Cl
allylprodine: CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2
alphaacetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
alphameprodine: CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C
alphamethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
alpha-methylfentanyl: O=C(N(c1ccccc1)C3CCN(C(Cc2ccccc2)C)CC3)CC
alpha-methylthiofentanyl: CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3
benzethidine: CCOC(=O)C1(CCN(CC1)CCOCC2=CC=CC=C2)C3=CC=CC=C3
betacetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
beta-hydroxyfentanyl: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
beta-hydroxy-3-methylfentanyl: CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
beta-hydroxythiofentanyl: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CS2)O)C3=CC=CC=C3
betameprodine: CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C
betamethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
beta-methylfentanyl: CCC(=O)N(C1CCN(CC1)CC(C)C2=CC=CC=C2)C3=CC=CC=C3
beta′-phenylfentanyl: O=C(CCC1=CC=CC=C1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4
betaprodine: CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2
butyrylfentanyl: CCCC(=O)N(C2CCN(CCc1ccccc1)CC2)c3ccccc3
clonitazene: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl
crotonylfentanyl: CC=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
cyclopentylfentanyl: C1CCC(C1)C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
cyclopropylfentanyl: C1CC1C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
dextromoramide: CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
diampromide: CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2
diethylthiambutene: CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2
difenoxin: C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
dimenoxadol: CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C
dimepheptanol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
dimethylthiambutene: CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C
dioxaphetylbutyrate: CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
dipipanone: CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3
ethylmethylthiambutene: CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2
etonitazene: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC
etoxeridine: CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2
fentanylcarbamate: O=C(N(C1=CC=CC=C1)C2CCN(CCC3=CC=CC=C3)CC2)OCC
4-fluoroisobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
2′-fluoroortho-fluorofentanyl: O=C(CC)N(C1CCN(CCC2=CC=CC=C2F)CC1)C3=C(F)C=CC=C3
furanylfentanyl: C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4
furethidine: CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3
hydroxypethidine: CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O
isobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
isotonitazene: CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31
ketobemidone: CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O
levomoramide: C[C@@H](CN1CCOCC1)C(c1ccccc1)(c1ccccc1)C(=O)N1CCCC1
levophenacylmorphan: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC=CC=C5
methoxyacetylfentanyl: c3ccccc3N(C(=O)COC)C1CCN(CC1)CCc2ccccc2
4′-methylacetylfentanyl: CC(N(C1CCN(CCC2=CC=C(C)C=C2)CC1)C3=CC=CC=C3)=O
3-methylfentanyl: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3
3-methylthiofentanyl: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3
morpheridine: CCOC(=O)C1(CCN(CC1)CCN2CCOCC2)C3=CC=CC=C3
mppp: O=C(CC3=CC=CC=C3)N(C(C2=CC=CC=C2)CN1CCCC1)C
mt-45: c3ccccc3CC(c2ccccc2)N(CC1)CCN1C4CCCCC4
noracymethadol: CCC(C(CC(C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
norlevorphanol: C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O
normethadone: CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
norpipanone: CCC(=O)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3
ocfentanil: COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
ortho-fluoroacrylfentanyl: O=C(N(C1=CC=CC=C1F)C2CCN(CCC3=CC=CC=C3)CC2)C=C
ortho-fluorobutyrylfentanyl: CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
ortho-fluorofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
ortho-fluoroisobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(F)C=CC=C3
ortho-methylacetylfentanyl: CC(N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(C)C=CC=C3)=O
ortho-methylmethoxyacetylfentanyl: O=C(COC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(C)C=CC=C3
para-chloroisobutyrylfentanyl: O=C(C(C)C)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(Cl)C=C3
para-fluorobutyrylfentanyl: C1C(CCN(C1)CCc1ccccc1)N(c1ccc(cc1)F)C(=O)CCC
para-fluorofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
para-fluorofuranylfentanyl: O=C(C1=CC=CO1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=C(F)C=C4
para-methoxybutyrylfentanyl: O=C(CCC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(OC)C=C3
para-methylfentanyl: O=C(CC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(C)C=C3
pepap: O=C(C)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
phenadoxone: CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3
phenampromide: CCC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2
phenomorphan: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CC=C5
phenoperidine: CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3
phenylfentanyl: O=C(C1=CC=CC=C1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4
piritramide: C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N
proheptazine: CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2
properidine: CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
propiram: CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2
racemoramide: CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
tetrahydrofuranylfentanyl: C1CC(OC1)C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
thiofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3
thiofuranylfentanyl: O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=CC=C3)C4=CC=CS4
tilidine: CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2
trimeperidine: CCC(=O)OC1(CC(N(CC1C)C)C)C2=CC=CC=C2
pinky: CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl
valerylfentanyl: CCCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
acetorphine: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
acetyldihydrocodeine: CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
benzylmorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)OC3C(C=C4)O
codeinemethylbromide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)C.[Br-]
codeine-n-oxide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)[O-]
cyprenorphine: CC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
desomorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4
dihydromorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O
drotebanol: CN1CCC23CC(CCC2(C1CC4=C3C(=C(C=C4)OC)OC)O)O
etorphine: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O
heroin: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C
hydromorphinol: CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O
methyldesorphine: CC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C
methyldihydromorphine: CC1(CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C)O
morphinemethylbromide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)C.[Br-]
morphinemethylsulfonate: CN1CCC23C4C1CC5=C2C(=C(C=C5)OS(=O)(=O)C)OC3C(C=C4)O
morphine-n-oxide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)[O-]
myrophine: CCCCCCCCCCCCCC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C
nicocodeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC(=O)C6=CN=CC=C6
nicomorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7
normorphine: C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O
pholcodine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O
thebacon: CC(=O)OC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
alpha-ethyltryptamine: CCC(CC1=CNC2=CC=CC=C21)N
4-bromo-2,5-dimethoxy-amphetamine: CC(CC1=CC(=C(C=C1OC)Br)OC)N
4-bromo-2,5-dimethoxyphenethylamine: COC1=CC(=C(C=C1CCN)OC)Br
2,5-dimethoxyamphetamine: CC(CC1=C(C=CC(=C1)OC)OC)N
2,5-dimethoxy-4-ethylamphet-amine: CCC1=CC(=C(C=C1OC)CC(C)N)OC
2,5-dimethoxy-4-(n)-propylthiophenethylamine: CCCSC1=C(C=C(C(=C1)OC)CCN)OC
4-methoxyamphetamine: CC(CC1=CC=C(C=C1)OC)N
5-methoxy-3,4-methylenedioxy-amphetamine: CC(CC1=CC2=C(C(=C1)OC)OCO2)N
4-methyl-2,5-dimethoxy-amphetamine: CC(CC1=CC(=C(C=C1OC)SC)OC)N
3,4-methylenedioxyamphetamine: CC(CC1=CC2=C(C=C1)OCO2)N
3,4-methylenedioxymethamphetamine: CC(CC1=CC2=C(C=C1)OCO2)NC
3,4-methylenedioxy-n-ethylamphetamine: CCNC(C)CC1=CC2=C(C=C1)OCO2
n-hydroxy-3,4-methylenedioxyamphetamine: CC(CC1=CC2=C(C=C1)OCO2)NO
3,4,5-trimethoxyamphetamine: CC(CC1=CC(=C(C(=C1)OC)OC)OC)N
5-methoxy-n,n-dimethyltryptamine: CN(C)CCC1=CNC2=C1C=C(C=C2)OC
alpha-methyltryptamine: CC(CC1=CNC2=CC=CC=C21)N
bufotenine: CN(C)CCC1=CNC2=C1C=C(C=C2)O
diethyltryptamine: CCN(CC)CCC1=CNC2=CC=CC=C21
dimethyltryptamine: CN(C)CCC1=CNC2=CC=CC=C21
5-methoxy-n,n-diisopropyltryptamine: CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C
ibogaine: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
lysergicaciddiethylamide: CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
marihuana: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
mescaline: COC1=CC(=CC(=C1OC)OC)CCN
parahexyl: CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O
peyote: COC1=CC(=CC(=C1OC)OC)CCN
n-ethyl-3-piperidylbenzilate: O=C(OC1CCCN(CC)C1)C(O)(c2ccccc2)c3ccccc3
n-methyl-3-piperidylbenzilate: CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
psilocybin: CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
psilocyn: CN(C)CCC1=CNC2=C1C(=CC=C2)O
tetrahydrocannabinols: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
n-ethyl-1-phenylcyclohexylamine: ClC(Cl)=C(Cl)Cl
pyrrolidine-phencyclidine: c1ccccc1C3(N2CCCC2)CCCCC3
thiophene-phencyclidine: C1CCC(CC1)(C2=CC=CS2)N3CCCCC3
1-[1-(2-thienyl)cyclohexyl]pyrrolidine: C1CCC(CC1)(C2=CC=CS2)N3CCCC3
mephedrone: CC1=CC=C(C=C1)C(=O)C(C)NC
mdpv: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
2c-e: COc1cc(CC)c(cc1CCN)OC
2c-d: O(c1cc(c(OC)cc1CCN)C)C
2c-c: COc1cc(CCN)c(cc1Cl)OC
2c-i: Ic1cc(OC)c(cc1OC)CCN
2c-t-2: CCSc1cc(OC)c(cc1OC)CCN
2c-t-4: CC(C)Sc1cc(OC)c(cc1OC)CCN
2c-h: O(c1ccc(OC)cc1CCN)C
2c-n: [O-][N+](=O)c1cc(OC)c(cc1OC)CCN
2c-p: COC1=C(CCN)C=C(OC)C(CCC)=C1
methylone: CC(C(=O)C1=CC2=C(C=C1)OCO2)NC
ur-144: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C
5-fluoro-ur-144: FCCCCCN1C=C(C(C2C(C)(C)C2(C)C)=O)C3=C1C=CC=C3
apinaca: C3C4CC2CC3CC(C4)(C2)NC(=O)c(nn1CCCCC)c5c1cccc5
quinolin-8-yl 5-fluoro-1-pentylindole-3-carboxylate: CCCCCN1C=C(C2=C1C=CC(=C2)F)C(=O)OC3=CC=CC4=C3N=CC=C4
quinolin-8-yl1-(5-fluoropentyl)-1h-indole-3-carboxylate: C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4
n-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1h-indazole-3-carboxamide: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
n-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1h-indazole-3-carboxamide: O=C(C1=NN(CCCCC)C2=C1C=CC=C2)NC(C(C)(C)C)C(N)=O
2c-i-nbome: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC
2c-c-nbome: COc2ccccc2CNCCc(cc1OC)c(OC)cc1Cl
2c-b-nbome: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC
4-mec: CCNC(C)C(=O)C1=CC=C(C=C1)C
4-meppp: CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2
alpha-pvp: CCCC(C(C1=CC=CC=C1)=O)N2CCCC2
butylone: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC
pentedrone: CCCC(C(=O)C1=CC=CC=C1)NC
pentylone: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NC
flephedrone: CC(C(=O)C1=CC=C(C=C1)F)NC
3-fmc: FC1=CC=CC(=C1)C(C(C)NC)=O
naphyrone: CCCC(C(C1=CC2=C(C=C1)C=CC=C2)=O)N3CCCC3
alpha-pbp: C2CCCN2C(CC)C(=O)c1ccccc1
ab-chminaca: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
ab-pinaca: CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N
thj-2201: O=C(C1=CC=CC2=C1C=CC=C2)C3=NN(CCCCCF)C4=C3C=CC=C4
mab-chminaca: O=C(NC(C(N)=O)C(C)(C)C)C1=NN(CC2CCCCC2)C3=C1C=CC=C3
5f-mdmb-pinaca: COC(=O)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)(C)C
5f-amb: CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
5f-apinaca: O=C(C1=NN(C2=C1C=CC=C2)CCCCCF)NC34CC5CC(C4)CC(C5)C3
adb-fubinaca: CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
mdmb-chmica: COC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c3ccccc13)C(C)(C)C
mdmb-fubinaca: CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
mmb-fubinaca: FC(C=C1)=CC=C1CN2N=C(C(N[C@H](C(OC)=O)C(C)C)=O)C3=CC=CC=C32
ethylone: CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
nm2201: FCCCCCN1C=C(C(OC2=C(C=CC=C3)C3=CC=C2)=O)C4=CC=CC=C41
5f-ab-pinaca: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
4-cn-cumyl-butinaca: O=C(NC(C)(C)C1=CC=CC=C1)C2=NN(CCCCC#N)C3=C2C=CC=C3
mmb-chmica: CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3
5f-cumyl-p7aica: CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=C2C=CC=N3)CCCCCF
n-ethylpentylone: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC
4f-mdmb-binaca: O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=NN(CCCCF)C2=C1C=CC=C2
para-methoxymethamphetamine: CC(CC1=CC=C(C=C1)OC)NC
gamma-hydroxybutyricacid: C(CC(=O)O)CO
mecloqualone: CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl
methaqualone: CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
aminorex: C1C(OC(=N1)N)C2=CC=CC=C2
n-benzylpiperazine: C1CN(CCN1)CC2=CC=CC=C2
cathinone: CC(C(=O)C1=CC=CC=C1)N
4,4′-dimethylaminorex: CC(N=C(N)O1)C1C2=CC=C(C)C=C2
fenethylline: CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
methcathinone: CC(C(=O)C1=CC=CC=C1)NC
(±)cis-4-methylaminorex: CC1C(OC(=N1)N)C2=CC=CC=C2
n-ethylamphetamine: CC(NCC)CC1=CC=CC=C1
n,n-dimethylamphetamine: CC(CC1=CC=CC=C1)N(C)C
cp-47,479: CCCCCCC(C)(C)c1ccc(c(c1)O)[C@H]2CCC[C@H](C2)O
cannabicyclohexanol: CCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O
jwh-018: CCCCCN1C=C(C(C2=CC=CC3=CC=CC=C32)=O)C4=CC=CC=C41
jwh-073: CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43
jwh-019: c3cccc2c3cccc2C(=O)c1cn(CCCCCC)c4c1cccc4
jwh-200: O=C(C1=CC=CC2=C1C=CC=C2)C3=CN(C4=C3C=CC=C4)CCN5CCOCC5
jwh-250: COc2ccccc2CC(=O)c(c3ccccc13)cn1CCCCC
jwh-081: CCCCCn3c1ccccc1c(c3)C(=O)c4c2ccccc2c(OC)cc4
jwh-122: CCCCCn1cc(c2c1cccc2)C(=O)c3ccc(c4c3cccc4)C
jwh-398: c14ccccc1n(CCCCC)cc4C(=O)c(cc3)c2ccccc2c3Cl
am-2201: O=C(C1=CN(CCCCCF)C2=C1C=CC=C2)C3=CC=CC4=C3C=CC=C4
am-694: Ic2ccccc2C(=O)c1cn(CCCCCF)c3ccccc13
rcs-4: CCCCCn1cc(c2c1cccc2)C(=O)c3ccc(cc3)OC
rcs-8: COc1ccccc1CC(=O)c2cn(c3c2cccc3)CCC4CCCCC4
jwh-203: Clc2ccccc2CC(=O)c1cn(CCCCC)c3ccccc13
5f-edmb-pinaca: CC(C)(C)C(NC(C1=NN(CCCCCF)C2=C1C=CC=C2)=O)C(OCC)=O
5f-mdmb-pica: O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=CN(CCCCCF)C2=C1C=CC=C2
fub-apinaca: C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CC6=CC=C(C=C6)F
5f-cumyl-pinaca: CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=CC=CC=C32)CCCCCF
fub-144: Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
2-(ethylamino)-1-phenylhexan-1-one: CCCCC(C(=O)C1=CC=CC=C1)NCC
alpha-pyrrolidinohexiophenone: C1(=CC=CC=C1)C(C(CCCC)N2CCCC2)=O
4-meap: CC1=CC=C(C(C(CCC)NCC)=O)C=C1
4′-methyl-alpha-pyrrolidinohexanophenone: CC1=CC=C(C(C(CCCC)N2CCCC2)=O)C=C1
1-phenyl-2-(pyrrolidin-1-yl)heptan-1-one: CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2
4′-chloro-alpha-pvp: CCCC(C(=O)C1=CC=C(C=C1)Cl)N2CCCC2
brorphine: CC(C1=CC=C(Br)C=C1)N2CCC(N3C(NC4=C3C=CC=C4)=O)CC2
Solution:
structure of schedule one molecules:
acetyl-alpha-methylfentanyl: CC(CC1=CC=CC=C1)N2CCC(CC2)N(C3=CC=CC=C3)C(=O)C
smiles_non_kekule: CC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
inchiKey: OKTLVZBUKMRPLL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
inchiKey: OKTLVZBUKMRPLL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]
acetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
smiles_non_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
acetylfentanyl: CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C21H26N2O/c1-18(24)23(20-10-6-3-7-11-20)21-13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3
inchiKey: FYIUUQUPOKIKNI-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C21H26N2O/c1-18(24)23(20-10-6-3-7-11-20)21-13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-17H2,1H3
inchiKey: FYIUUQUPOKIKNI-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
acrylfentanyl: C=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: C=CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: C=CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H26N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2
inchiKey: RFQNLMWUIJJEQF-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C=CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H26N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2
inchiKey: RFQNLMWUIJJEQF-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ah-7921: ClC1=CC=C(C(NCC2(CCCCC2)N(C)C)=O)C=C1Cl
smiles_non_kekule: CN(C)C1(CNC(=O)c2ccc(Cl)c(Cl)c2)CCCCC1
smiles_kekule: CN(C)C1(CNC(=O)C2=CC=C(Cl)C(Cl)=C2)CCCCC1
inchi: InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)
inchiKey: JMZROFPPEXCTST-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7](-[#6])-[#6])=[#8]):[#6]:[#6]:1-[#17]
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7](-[#6])-[#6])=[#8]):[#6]:[#6]:1-[#17]
smiles_kekule: CN(C)C1(CNC(=O)C2=CC=C(Cl)C(Cl)=C2)CCCCC1
inchi: InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)
inchiKey: JMZROFPPEXCTST-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7](-[#6])-[#6])=[#8]):[#6]:[#6]:1-[#17]
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#7]-[#6]-[#6]2(-[#6]-[#6]-[#6]-[#6]-[#6]-2)-[#7](-[#6])-[#6])=[#8]):[#6]:[#6]:1-[#17]
allylprodine: CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2
smiles_non_kekule: C=CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1
smiles_kekule: C=CCC1CN(C)CCC1(OC(=O)CC)C1=CC=CC=C1
inchi: InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
inchiKey: KGYFOSCXVAXULR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6]-[#6]=[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6]-[#6]=[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C=CCC1CN(C)CCC1(OC(=O)CC)C1=CC=CC=C1
inchi: InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3
inchiKey: KGYFOSCXVAXULR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6]-[#6]=[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6]-[#6]=[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
alphaacetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
smiles_non_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
alphameprodine: CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1CC
inchi: InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
inchiKey: ODEGQXRCQDVXSJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1CC
inchi: InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
inchiKey: ODEGQXRCQDVXSJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
alphamethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
smiles_non_kekule: CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
alpha-methylfentanyl: O=C(N(c1ccccc1)C3CCN(C(Cc2ccccc2)C)CC3)CC
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: NGTVDHYUFBKWID-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])-[#6]-[#6]-1)-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])-[#6]-[#6]-1)-[#6]-[#6]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)19(2)18-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: NGTVDHYUFBKWID-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])-[#6]-[#6]-1)-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6](-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6])-[#6]-[#6]-1)-[#6]-[#6]
alpha-methylthiofentanyl: CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CS2)CC1
inchi: InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3
inchiKey: YPOXDUYRRSUFFG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(C(C)CC2=CC=CS2)CC1
inchi: InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)19-11-13-22(14-12-19)17(2)16-20-10-7-15-25-20/h4-10,15,17,19H,3,11-14,16H2,1-2H3
inchiKey: YPOXDUYRRSUFFG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzethidine: CCOC(=O)C1(CCN(CC1)CCOCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCOCc2ccccc2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
inchiKey: UVTBZAWTRVBTMK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
inchiKey: UVTBZAWTRVBTMK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
betacetylmethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
smiles_non_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CCC(OC(C)=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3
inchiKey: XBMIVRRWGCYBTQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
beta-hydroxyfentanyl: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
inchiKey: JEFVHLMGRUJLET-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18/h3-12,20-21,25H,2,13-17H2,1H3
inchiKey: JEFVHLMGRUJLET-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
beta-hydroxy-3-methylfentanyl: CCC(=O)N(C1CCN(CC1C)CC(C2=CC=CC=C2)O)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1C
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CC=C2)CC1C
inchi: InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
inchiKey: FRPRNNRJTCONEC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CC=C2)CC1C
inchi: InChI=1S/C23H30N2O2/c1-3-23(27)25(20-12-8-5-9-13-20)21-14-15-24(16-18(21)2)17-22(26)19-10-6-4-7-11-19/h4-13,18,21-22,26H,3,14-17H2,1-2H3
inchiKey: FRPRNNRJTCONEC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
beta-hydroxythiofentanyl: CCC(=O)N(C1CCN(CC1)CC(C2=CC=CS2)O)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2cccs2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CS2)CC1
inchi: InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3
inchiKey: GLAAETOTOUGGSB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(O)C2=CC=CS2)CC1
inchi: InChI=1S/C20H26N2O2S/c1-2-20(24)22(16-7-4-3-5-8-16)17-10-12-21(13-11-17)15-18(23)19-9-6-14-25-19/h3-9,14,17-18,23H,2,10-13,15H2,1H3
inchiKey: GLAAETOTOUGGSB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
betameprodine: CCC1CN(CCC1(C2=CC=CC=C2)OC(=O)CC)C
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CCN(C)CC1CC
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1CC
inchi: InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
inchiKey: ODEGQXRCQDVXSJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1CC
inchi: InChI=1S/C17H25NO2/c1-4-14-13-18(3)12-11-17(14,20-16(19)5-2)15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
inchiKey: ODEGQXRCQDVXSJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]-[#6])-[#6]
betamethadol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
smiles_non_kekule: CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
beta-methylfentanyl: CCC(=O)N(C1CCN(CC1)CC(C)C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CC(C)c2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(C)C2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: UXIGUKSHASXDNI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CC(C)C2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: UXIGUKSHASXDNI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
beta′-phenylfentanyl: O=C(CCC1=CC=CC=C1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4
smiles_non_kekule: O=C(CCc1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(CCC1=CC=CC=C1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C28H32N2O/c31-28(17-16-24-10-4-1-5-11-24)30(26-14-8-3-9-15-26)27-19-22-29(23-20-27)21-18-25-12-6-2-7-13-25/h1-15,27H,16-23H2
inchiKey: DIRAGWDYMRIDIO-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(CCC1=CC=CC=C1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C28H32N2O/c31-28(17-16-24-10-4-1-5-11-24)30(26-14-8-3-9-15-26)27-19-22-29(23-20-27)21-18-25-12-6-2-7-13-25/h1-15,27H,16-23H2
inchiKey: DIRAGWDYMRIDIO-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
betaprodine: CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1C
inchi: InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
inchiKey: UVAZQQHAVMNMHE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1C
inchi: InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
inchiKey: UVAZQQHAVMNMHE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
butyrylfentanyl: CCCC(=O)N(C2CCN(CCc1ccccc1)CC2)c3ccccc3
smiles_non_kekule: CCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3
inchiKey: QQOMYEQLWQJRKK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h3-8,10-13,22H,2,9,14-19H2,1H3
inchiKey: QQOMYEQLWQJRKK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
clonitazene: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)Cl
smiles_non_kekule: CCN(CC)CCn1c(Cc2ccc(Cl)cc2)nc2cc([N+](=O)[O-])ccc21
smiles_kekule: CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
inchiKey: GPZLDQAEBHTMPG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smiles_kekule: CCN(CC)CCN1C(CC2=CC=C(Cl)C=C2)=NC2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C20H23ClN4O2/c1-3-23(4-2)11-12-24-19-10-9-17(25(26)27)14-18(19)22-20(24)13-15-5-7-16(21)8-6-15/h5-10,14H,3-4,11-13H2,1-2H3
inchiKey: GPZLDQAEBHTMPG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
crotonylfentanyl: CC=CC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CC=CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC=CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H28N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h2-13,22H,14-19H2,1H3
inchiKey: VDYXGPCGBKLRDA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC=CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H28N2O/c1-2-9-23(26)25(21-12-7-4-8-13-21)22-15-18-24(19-16-22)17-14-20-10-5-3-6-11-20/h2-13,22H,14-19H2,1H3
inchiKey: VDYXGPCGBKLRDA-UHFFFAOYSA-N
smarts: [#6]-[#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]=[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cyclopentylfentanyl: C1CCC(C1)C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
smiles_non_kekule: O=C(C1CCCC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1CCCC1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C25H32N2O/c28-25(22-11-7-8-12-22)27(23-13-5-2-6-14-23)24-16-19-26(20-17-24)18-15-21-9-3-1-4-10-21/h1-6,9-10,13-14,22,24H,7-8,11-12,15-20H2
inchiKey: PEASFKSPITUZGT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(C1CCCC1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C25H32N2O/c28-25(22-11-7-8-12-22)27(23-13-5-2-6-14-23)24-16-19-26(20-17-24)18-15-21-9-3-1-4-10-21/h1-6,9-10,13-14,22,24H,7-8,11-12,15-20H2
inchiKey: PEASFKSPITUZGT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cyclopropylfentanyl: C1CC1C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
smiles_non_kekule: O=C(C1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1CC1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H28N2O/c26-23(20-11-12-20)25(21-9-5-2-6-10-21)22-14-17-24(18-15-22)16-13-19-7-3-1-4-8-19/h1-10,20,22H,11-18H2
inchiKey: OIQSKDSKROTEMN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(C1CC1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H28N2O/c26-23(20-11-12-20)25(21-9-5-2-6-10-21)22-14-17-24(18-15-22)16-13-19-7-3-1-4-8-19/h1-10,20,22H,11-18H2
inchiKey: OIQSKDSKROTEMN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
dextromoramide: CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
smiles_non_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
inchiKey: INUNXTSAACVKJS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
inchiKey: INUNXTSAACVKJS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
diampromide: CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)N(CC(C)N(C)CCc1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3
inchiKey: RXTHKWVSXOIHJS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3
inchiKey: RXTHKWVSXOIHJS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
diethylthiambutene: CCN(CC)C(C)C=C(C1=CC=CS1)C2=CC=CS2
smiles_non_kekule: CCN(CC)C(C)C=C(c1cccs1)c1cccs1
smiles_kekule: CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1
inchi: InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
inchiKey: CBYWMRHUUVRIAF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: CCN(CC)C(C)C=C(C1=CC=CS1)C1=CC=CS1
inchi: InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3
inchiKey: CBYWMRHUUVRIAF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
difenoxin: C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
smiles_non_kekule: N#CC(CCN1CCC(C(=O)O)(c2ccccc2)CC1)(c1ccccc1)c1ccccc1
smiles_kekule: N#CC(CCN1CCC(C(=O)O)(C2=CC=CC=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
inchiKey: UFIVBRCCIRTJTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: N#CC(CCN1CCC(C(=O)O)(C2=CC=CC=C2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
inchiKey: UFIVBRCCIRTJTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8])-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
dimenoxadol: CCOC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C
smiles_non_kekule: CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
inchiKey: RHUWRJWFHUKVED-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCOC(C(=O)OCCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C20H25NO3/c1-4-24-20(17-11-7-5-8-12-17,18-13-9-6-10-14-18)19(22)23-16-15-21(2)3/h5-14H,4,15-16H2,1-3H3
inchiKey: RHUWRJWFHUKVED-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]-[#6]-[#7](-[#6])-[#6]
dimepheptanol: CCC(C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)O
smiles_non_kekule: CCC(O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CCC(O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H29NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,20,23H,5,16H2,1-4H3
inchiKey: QIRAYNIFEOXSPW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
dimethylthiambutene: CC(C=C(C1=CC=CS1)C2=CC=CS2)N(C)C
smiles_non_kekule: CC(C=C(c1cccs1)c1cccs1)N(C)C
smiles_kekule: CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C
inchi: InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
inchiKey: CANBGVXYBPOLRR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7](-[#6])-[#6]
smiles_kekule: CC(C=C(C1=CC=CS1)C1=CC=CS1)N(C)C
inchi: InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
inchiKey: CANBGVXYBPOLRR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7](-[#6])-[#6]
dioxaphetylbutyrate: CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
smiles_non_kekule: CCOC(=O)C(CCN1CCOCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
inchiKey: LQGIXNQCOXNCRP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3
inchiKey: LQGIXNQCOXNCRP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
dipipanone: CCC(=O)C(CC(C)N1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)C(CC(C)N1CCCCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
inchiKey: SVDHSZFEQYXRDC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)C(CC(C)N1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C24H31NO/c1-3-23(26)24(21-13-7-4-8-14-21,22-15-9-5-10-16-22)19-20(2)25-17-11-6-12-18-25/h4-5,7-10,13-16,20H,3,6,11-12,17-19H2,1-2H3
inchiKey: SVDHSZFEQYXRDC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ethylmethylthiambutene: CCN(C)C(C)C=C(C1=CC=CS1)C2=CC=CS2
smiles_non_kekule: CCN(C)C(C)C=C(c1cccs1)c1cccs1
smiles_kekule: CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1
inchi: InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
inchiKey: MORSAEFGQPDBKM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: CCN(C)C(C)C=C(C1=CC=CS1)C1=CC=CS1
inchi: InChI=1S/C15H19NS2/c1-4-16(3)12(2)11-13(14-7-5-9-17-14)15-8-6-10-18-15/h5-12H,4H2,1-3H3
inchiKey: MORSAEFGQPDBKM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6])-[#6](-[#6])-[#6]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
etonitazene: CCN(CC)CCN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CC3=CC=C(C=C3)OCC
smiles_non_kekule: CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
smiles_kekule: CCOC1=CC=C(CC2=NC3=C(C=CC([N+](=O)[O-])=C3)N2CCN(CC)CC)C=C1
inchi: InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
inchiKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smiles_kekule: CCOC1=CC=C(CC2=NC3=C(C=CC([N+](=O)[O-])=C3)N2CCN(CC)CC)C=C1
inchi: InChI=1S/C22H28N4O3/c1-4-24(5-2)13-14-25-21-12-9-18(26(27)28)16-20(21)23-22(25)15-17-7-10-19(11-8-17)29-6-3/h7-12,16H,4-6,13-15H2,1-3H3
inchiKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-]):[#7]:[#6]:1-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]
etoxeridine: CCOC(=O)C1(CCN(CC1)CCOCCO)C2=CC=CC=C2
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCOCCO)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCCO)CC1
inchi: InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
inchiKey: KJTKYGFGPQSRRA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCCO)CC1
inchi: InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
inchiKey: KJTKYGFGPQSRRA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
fentanylcarbamate: O=C(N(C1=CC=CC=C1)C2CCN(CCC3=CC=CC=C3)CC2)OCC
smiles_non_kekule: CCOC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCOC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-26-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
inchiKey: BPXVEPWHWMDYCP-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#8]-[#6]-[#6]
smiles_kekule: CCOC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-26-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
inchiKey: BPXVEPWHWMDYCP-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#8]-[#6]-[#6]
4-fluoroisobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
smiles_non_kekule: CC(C)C(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(C)C(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
inchiKey: OZDOSQNUJIXEOR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: CC(C)C(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
inchiKey: OZDOSQNUJIXEOR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
2′-fluoroortho-fluorofentanyl: O=C(CC)N(C1CCN(CCC2=CC=CC=C2F)CC1)C3=C(F)C=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2F)CC1
smiles_kekule: CCC(=O)N(C1=C(F)C=CC=C1)C1CCN(CCC2=CC=CC=C2F)CC1
inchi: InChI=1S/C22H26F2N2O/c1-2-22(27)26(21-10-6-5-9-20(21)24)18-12-15-25(16-13-18)14-11-17-7-3-4-8-19(17)23/h3-10,18H,2,11-16H2,1H3
inchiKey: AUXYZYMWQUXVDV-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#9])-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#9])-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=C(F)C=CC=C1)C1CCN(CCC2=CC=CC=C2F)CC1
inchi: InChI=1S/C22H26F2N2O/c1-2-22(27)26(21-10-6-5-9-20(21)24)18-12-15-25(16-13-18)14-11-17-7-3-4-8-19(17)23/h3-10,18H,2,11-16H2,1H3
inchiKey: AUXYZYMWQUXVDV-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#9])-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2-[#9])-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
furanylfentanyl: C1CN(CCC1N(C2=CC=CC=C2)C(=O)C3=CC=CO3)CCC4=CC=CC=C4
smiles_non_kekule: O=C(c1ccco1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1=CC=CO1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
inchiKey: FZJVHWISUGFFQV-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(C1=CC=CO1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H26N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
inchiKey: FZJVHWISUGFFQV-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
furethidine: CCOC(=O)C1(CCN(CC1)CCOCC2CCCO2)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCOCC2CCCO2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCC2CCCO2)CC1
inchi: InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
inchiKey: NNCOZXNZFLUYGG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCOCC2CCCO2)CC1
inchi: InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
inchiKey: NNCOZXNZFLUYGG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#8]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
hydroxypethidine: CCOC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O
smiles_non_kekule: CCOC(=O)C1(c2cccc(O)c2)CCN(C)CC1
smiles_kekule: CCOC(=O)C1(C2=CC(O)=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
inchiKey: WTJBNMUWRKPFRS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CCOC(=O)C1(C2=CC(O)=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
inchiKey: WTJBNMUWRKPFRS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
isobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CC(C)C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(C)C(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-19(2)23(26)25(21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3
inchiKey: WRPFPNIHTOSMKU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(C)C(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-19(2)23(26)25(21-11-7-4-8-12-21)22-14-17-24(18-15-22)16-13-20-9-5-3-6-10-20/h3-12,19,22H,13-18H2,1-2H3
inchiKey: WRPFPNIHTOSMKU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
isotonitazene: CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC3=CC([N+]([O-])=O)=CC=C31
smiles_non_kekule: CCN(CC)CCn1c(Cc2ccc(OC(C)C)cc2)nc2cc([N+](=O)[O-])ccc21
smiles_kekule: CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC2=CC([N+](=O)[O-])=CC=C21
inchi: InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3
inchiKey: OIOQREYBGDAYGT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:2):[#7]:[#6]2:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:2):[#7]:[#6]2:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:[#6]:1:2
smiles_kekule: CCN(CC)CCN1C(CC2=CC=C(OC(C)C)C=C2)=NC2=CC([N+](=O)[O-])=CC=C21
inchi: InChI=1S/C23H30N4O3/c1-5-25(6-2)13-14-26-22-12-9-19(27(28)29)16-21(22)24-23(26)15-18-7-10-20(11-8-18)30-17(3)4/h7-12,16-17H,5-6,13-15H2,1-4H3
inchiKey: OIOQREYBGDAYGT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:2):[#7]:[#6]2:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1:[#6](-[#6]-[#6]2:[#6]:[#6]:[#6](-[#8]-[#6](-[#6])-[#6]):[#6]:[#6]:2):[#7]:[#6]2:[#6]:[#6](-[#7+](-[#8-])=[#8]):[#6]:[#6]:[#6]:1:2
ketobemidone: CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O
smiles_non_kekule: CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1
smiles_kekule: CCC(=O)C1(C2=CC(O)=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
inchiKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CCC(=O)C1(C2=CC(O)=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
inchiKey: ALFGKMXHOUSVAD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]
levomoramide: C[C@@H](CN1CCOCC1)C(c1ccccc1)(c1ccccc1)C(=O)N1CCCC1
smiles_non_kekule: C[C@@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
smiles_kekule: C[C@@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1
inchiKey: INUNXTSAACVKJS-NRFANRHFSA-N
smarts: [#6]-[#6H](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6@@H](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C[C@@H](CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3/t21-/m0/s1
inchiKey: INUNXTSAACVKJS-NRFANRHFSA-N
smarts: [#6]-[#6H](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6@@H](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
levophenacylmorphan: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CC(=O)C5=CC=CC=C5
smiles_non_kekule: O=C(CN1CCC23CCCCC2C1Cc1ccc(O)cc13)c1ccccc1
smiles_kekule: O=C(CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1)C1=CC=CC=C1
inchi: InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2
inchiKey: RCYBMSQOSGJZLO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1)C1=CC=CC=C1
inchi: InChI=1S/C24H27NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22,26H,4-5,8,11-14,16H2
inchiKey: RCYBMSQOSGJZLO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
methoxyacetylfentanyl: c3ccccc3N(C(=O)COC)C1CCN(CC1)CCc2ccccc2
smiles_non_kekule: COCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: COCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
inchiKey: SADNVKRDSWWFTK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](=[#8])-[#6]-[#8]-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](=[#8])-[#6]-[#8]-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-26-18-22(25)24(20-10-6-3-7-11-20)21-13-16-23(17-14-21)15-12-19-8-4-2-5-9-19/h2-11,21H,12-18H2,1H3
inchiKey: SADNVKRDSWWFTK-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](=[#8])-[#6]-[#8]-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7](-[#6](=[#8])-[#6]-[#8]-[#6])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
4′-methylacetylfentanyl: CC(N(C1CCN(CCC2=CC=C(C)C=C2)CC1)C3=CC=CC=C3)=O
smiles_non_kekule: CC(=O)N(c1ccccc1)C1CCN(CCc2ccc(C)cc2)CC1
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=C(C)C=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18-8-10-20(11-9-18)12-15-23-16-13-22(14-17-23)24(19(2)25)21-6-4-3-5-7-21/h3-11,22H,12-17H2,1-2H3
inchiKey: BBMRIHXVAUNKEV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: CC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=C(C)C=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18-8-10-20(11-9-18)12-15-23-16-13-22(14-17-23)24(19(2)25)21-6-4-3-5-7-21/h3-11,22H,12-17H2,1-2H3
inchiKey: BBMRIHXVAUNKEV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8]
3-methylfentanyl: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1C
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1C
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: MLQRZXNZHAOCHQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1C
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
inchiKey: MLQRZXNZHAOCHQ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
3-methylthiofentanyl: CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CS2)CC1C
inchi: InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
inchiKey: SRARDYUHGVMEQI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CS2)CC1C
inchi: InChI=1S/C21H28N2OS/c1-3-21(24)23(18-8-5-4-6-9-18)20-12-14-22(16-17(20)2)13-11-19-10-7-15-25-19/h4-10,15,17,20H,3,11-14,16H2,1-2H3
inchiKey: SRARDYUHGVMEQI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
morpheridine: CCOC(=O)C1(CCN(CC1)CCN2CCOCC2)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCN2CCOCC2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCN2CCOCC2)CC1
inchi: InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3
inchiKey: JDEDMCKQPKGSAX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCN2CCOCC2)CC1
inchi: InChI=1S/C20H30N2O3/c1-2-25-19(23)20(18-6-4-3-5-7-18)8-10-21(11-9-20)12-13-22-14-16-24-17-15-22/h3-7H,2,8-17H2,1H3
inchiKey: JDEDMCKQPKGSAX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
mppp: O=C(CC3=CC=CC=C3)N(C(C2=CC=CC=C2)CN1CCCC1)C
smiles_non_kekule: CN(C(=O)Cc1ccccc1)C(CN1CCCC1)c1ccccc1
smiles_kekule: CN(C(=O)CC1=CC=CC=C1)C(CN1CCCC1)C1=CC=CC=C1
inchi: InChI=1S/C21H26N2O/c1-22(21(24)16-18-10-4-2-5-11-18)20(17-23-14-8-9-15-23)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3
inchiKey: OVZWUDZIAAHNFG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1)-[#6]
smarts_isomeric: [#8]=[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1)-[#6]
smiles_kekule: CN(C(=O)CC1=CC=CC=C1)C(CN1CCCC1)C1=CC=CC=C1
inchi: InChI=1S/C21H26N2O/c1-22(21(24)16-18-10-4-2-5-11-18)20(17-23-14-8-9-15-23)19-12-6-3-7-13-19/h2-7,10-13,20H,8-9,14-17H2,1H3
inchiKey: OVZWUDZIAAHNFG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1)-[#6]
smarts_isomeric: [#8]=[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-1)-[#6]
mt-45: c3ccccc3CC(c2ccccc2)N(CC1)CCN1C4CCCCC4
smiles_non_kekule: c1ccc(CC(c2ccccc2)N2CCN(C3CCCCC3)CC2)cc1
smiles_kekule: C1=CC=C(CC(C2=CC=CC=C2)N2CCN(C3CCCCC3)CC2)C=C1
inchi: InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2
inchiKey: IGBRRSIHEGCUEN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CC=C(CC(C2=CC=CC=C2)N2CCN(C3CCCCC3)CC2)C=C1
inchi: InChI=1S/C24H32N2/c1-4-10-21(11-5-1)20-24(22-12-6-2-7-13-22)26-18-16-25(17-19-26)23-14-8-3-9-15-23/h1-2,4-7,10-13,23-24H,3,8-9,14-20H2
inchiKey: IGBRRSIHEGCUEN-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
noracymethadol: CCC(C(CC(C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C
smiles_non_kekule: CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3
inchiKey: VWCUGCYZZGRKEE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7]-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7]-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3
inchiKey: VWCUGCYZZGRKEE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7]-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](-[#6]-[#6](-[#6])-[#7]-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
norlevorphanol: C1CCC23CCNC(C2C1)CC4=C3C=C(C=C4)O
smiles_non_kekule: Oc1ccc2c(c1)C13CCCCC1C(C2)NCC3
smiles_kekule: OC1=CC2=C(C=C1)CC1NCCC23CCCCC13
inchi: InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2
inchiKey: IYNWSQDZXMGGGI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7]-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7]-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: OC1=CC2=C(C=C1)CC1NCCC23CCCCC13
inchi: InChI=1S/C16H21NO/c18-12-5-4-11-9-15-13-3-1-2-6-16(13,7-8-17-15)14(11)10-12/h4-5,10,13,15,17-18H,1-3,6-9H2
inchiKey: IYNWSQDZXMGGGI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7]-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7]-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
normethadone: CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
inchiKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C20H25NO/c1-4-19(22)20(15-16-21(2)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14H,4,15-16H2,1-3H3
inchiKey: WCJFBSYALHQBSK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
norpipanone: CCC(=O)C(CCN1CCCCC1)(C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)C(CCN1CCCCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)C(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3
inchiKey: WCDSHELZWCOTMI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)C(CCN1CCCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H29NO/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3
inchiKey: WCDSHELZWCOTMI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ocfentanil: COCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
smiles_non_kekule: COCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
smiles_kekule: COCC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
inchiKey: NYISTOZKVCMVEL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: COCC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O2/c1-27-17-22(26)25(21-10-6-5-9-20(21)23)19-12-15-24(16-13-19)14-11-18-7-3-2-4-8-18/h2-10,19H,11-17H2,1H3
inchiKey: NYISTOZKVCMVEL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
ortho-fluoroacrylfentanyl: O=C(N(C1=CC=CC=C1F)C2CCN(CCC3=CC=CC=C3)CC2)C=C
smiles_non_kekule: C=CC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
smiles_kekule: C=CC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H25FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h2-11,19H,1,12-17H2
inchiKey: ROBNYLIAYXEIFM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]=[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]=[#6]
smiles_kekule: C=CC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H25FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h2-11,19H,1,12-17H2
inchiKey: ROBNYLIAYXEIFM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]=[#6]
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]=[#6]
ortho-fluorobutyrylfentanyl: CCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
smiles_non_kekule: CCCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3
inchiKey: QZFMCYUBPSLOBP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: CCCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3
inchiKey: QZFMCYUBPSLOBP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
ortho-fluorofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3F
smiles_non_kekule: CCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
inchiKey: BKUWDIVZCJNXRA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1F)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O/c1-2-22(26)25(21-11-7-6-10-20(21)23)19-13-16-24(17-14-19)15-12-18-8-4-3-5-9-18/h3-11,19H,2,12-17H2,1H3
inchiKey: BKUWDIVZCJNXRA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
ortho-fluoroisobutyrylfentanyl: CC(C)C(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(F)C=CC=C3
smiles_non_kekule: CC(C)C(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(C)C(=O)N(C1=C(F)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-18(2)23(27)26(22-11-7-6-10-21(22)24)20-13-16-25(17-14-20)15-12-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3
inchiKey: NEWBKHYGTFTPMC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(C)C(=O)N(C1=C(F)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-18(2)23(27)26(22-11-7-6-10-21(22)24)20-13-16-25(17-14-20)15-12-19-8-4-3-5-9-19/h3-11,18,20H,12-17H2,1-2H3
inchiKey: NEWBKHYGTFTPMC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#9]):[#6]:[#6]:[#6]:[#6]:1
ortho-methylacetylfentanyl: CC(N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(C)C=CC=C3)=O
smiles_non_kekule: CC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(=O)N(C1=C(C)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18-8-6-7-11-22(18)24(19(2)25)21-13-16-23(17-14-21)15-12-20-9-4-3-5-10-20/h3-11,21H,12-17H2,1-2H3
inchiKey: GRDWUDZBHWHLSH-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1)=[#8]
smiles_kekule: CC(=O)N(C1=C(C)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-18-8-6-7-11-22(18)24(19(2)25)21-13-16-23(17-14-21)15-12-20-9-4-3-5-10-20/h3-11,21H,12-17H2,1-2H3
inchiKey: GRDWUDZBHWHLSH-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1)=[#8]
smarts_isomeric: [#6]-[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1)=[#8]
ortho-methylmethoxyacetylfentanyl: O=C(COC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=C(C)C=CC=C3
smiles_non_kekule: COCC(=O)N(c1ccccc1C)C1CCN(CCc2ccccc2)CC1
smiles_kekule: COCC(=O)N(C1=C(C)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O2/c1-19-8-6-7-11-22(19)25(23(26)18-27-2)21-13-16-24(17-14-21)15-12-20-9-4-3-5-10-20/h3-11,21H,12-18H2,1-2H3
inchiKey: JJNJJOPCUJRZRG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#8]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#8]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COCC(=O)N(C1=C(C)C=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O2/c1-19-8-6-7-11-22(19)25(23(26)18-27-2)21-13-16-24(17-14-21)15-12-20-9-4-3-5-10-20/h3-11,21H,12-18H2,1-2H3
inchiKey: JJNJJOPCUJRZRG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#8]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#8]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6](-[#6]):[#6]:[#6]:[#6]:[#6]:1
para-chloroisobutyrylfentanyl: O=C(C(C)C)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(Cl)C=C3
smiles_non_kekule: CC(C)C(=O)N(c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CC(C)C(=O)N(C1=CC=C(Cl)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29ClN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
inchiKey: YWHLYGSHOQKCJG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6](-[#6])-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6](-[#6])-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smiles_kekule: CC(C)C(=O)N(C1=CC=C(Cl)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29ClN2O/c1-18(2)23(27)26(21-10-8-20(24)9-11-21)22-13-16-25(17-14-22)15-12-19-6-4-3-5-7-19/h3-11,18,22H,12-17H2,1-2H3
inchiKey: YWHLYGSHOQKCJG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6](-[#6])-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6](-[#6])-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#17]):[#6]:[#6]:1
para-fluorobutyrylfentanyl: C1C(CCN(C1)CCc1ccccc1)N(c1ccc(cc1)F)C(=O)CCC
smiles_non_kekule: CCCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3
inchiKey: QZFMCYUBPSLOBP-UHFFFAOYSA-N
smarts: [#6]1-[#6](-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6](=[#8])-[#6]-[#6]-[#6]
smarts_isomeric: [#6]1-[#6](-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6](=[#8])-[#6]-[#6]-[#6]
smiles_kekule: CCCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29FN2O/c1-2-6-23(27)26(21-11-9-20(24)10-12-21)22-14-17-25(18-15-22)16-13-19-7-4-3-5-8-19/h3-5,7-12,22H,2,6,13-18H2,1H3
inchiKey: QZFMCYUBPSLOBP-UHFFFAOYSA-N
smarts: [#6]1-[#6](-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6](=[#8])-[#6]-[#6]-[#6]
smarts_isomeric: [#6]1-[#6](-[#6]-[#6]-[#7](-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6](=[#8])-[#6]-[#6]-[#6]
para-fluorofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F
smiles_non_kekule: CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
inchiKey: KXUBAVLIJFTASZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: CCC(=O)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
inchiKey: KXUBAVLIJFTASZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
para-fluorofuranylfentanyl: O=C(C1=CC=CO1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=C(F)C=C4
smiles_non_kekule: O=C(c1ccco1)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1=CC=CO1)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H25FN2O2/c25-20-8-10-21(11-9-20)27(24(28)23-7-4-18-29-23)22-13-16-26(17-14-22)15-12-19-5-2-1-3-6-19/h1-11,18,22H,12-17H2
inchiKey: MGEQOAJOFFXWTR-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smiles_kekule: O=C(C1=CC=CO1)N(C1=CC=C(F)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H25FN2O2/c25-20-8-10-21(11-9-20)27(24(28)23-7-4-18-29-23)22-13-16-26(17-14-22)15-12-19-5-2-1-3-6-19/h1-11,18,22H,12-17H2
inchiKey: MGEQOAJOFFXWTR-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#8]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#9]):[#6]:[#6]:1
para-methoxybutyrylfentanyl: O=C(CCC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(OC)C=C3
smiles_non_kekule: CCCC(=O)N(c1ccc(OC)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCCC(=O)N(C1=CC=C(OC)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3
inchiKey: FNVSEQCPMXWQKG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: CCCC(=O)N(C1=CC=C(OC)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H32N2O2/c1-3-7-24(27)26(21-10-12-23(28-2)13-11-21)22-15-18-25(19-16-22)17-14-20-8-5-4-6-9-20/h4-6,8-13,22H,3,7,14-19H2,1-2H3
inchiKey: FNVSEQCPMXWQKG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1
para-methylfentanyl: O=C(CC)N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=C(C)C=C3
smiles_non_kekule: CCC(=O)N(c1ccc(C)cc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=C(C)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-11-9-19(2)10-12-21)22-14-17-24(18-15-22)16-13-20-7-5-4-6-8-20/h4-12,22H,3,13-18H2,1-2H3
inchiKey: XHWYYMNEJCMADF-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=C(C)C=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O/c1-3-23(26)25(21-11-9-19(2)10-12-21)22-14-17-24(18-15-22)16-13-20-7-5-4-6-8-20/h4-12,22H,3,13-18H2,1-2H3
inchiKey: XHWYYMNEJCMADF-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]-[#6])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
pepap: O=C(C)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1
smiles_kekule: CC(=O)OC1(C2=CC=CC=C2)CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
inchiKey: BVURVTVDNWSNFN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(=O)OC1(C2=CC=CC=C2)CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C21H25NO2/c1-18(23)24-21(20-10-6-3-7-11-20)13-16-22(17-14-21)15-12-19-8-4-2-5-9-19/h2-11H,12-17H2,1H3
inchiKey: BVURVTVDNWSNFN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenadoxone: CCC(=O)C(CC(C)N1CCOCC1)(C2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)C(CC(C)N1CCOCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)C(CC(C)N1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3
inchiKey: LOXCOAXRHYDLOW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)C(CC(C)N1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H29NO2/c1-3-22(25)23(20-10-6-4-7-11-20,21-12-8-5-9-13-21)18-19(2)24-14-16-26-17-15-24/h4-13,19H,3,14-18H2,1-2H3
inchiKey: LOXCOAXRHYDLOW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenampromide: CCC(=O)N(C1=CC=CC=C1)C(C)CN2CCCCC2
smiles_non_kekule: CCC(=O)N(c1ccccc1)C(C)CN1CCCCC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C(C)CN1CCCCC1
inchi: InChI=1S/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3
inchiKey: DHTRHEVNFFZCNU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C(C)CN1CCCCC1
inchi: InChI=1S/C17H26N2O/c1-3-17(20)19(16-10-6-4-7-11-16)15(2)14-18-12-8-5-9-13-18/h4,6-7,10-11,15H,3,5,8-9,12-14H2,1-2H3
inchiKey: DHTRHEVNFFZCNU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
phenomorphan: C1CCC23CCN(C(C2C1)CC4=C3C=C(C=C4)O)CCC5=CC=CC=C5
smiles_non_kekule: Oc1ccc2c(c1)C13CCCCC1C(C2)N(CCc1ccccc1)CC3
smiles_kekule: OC1=CC2=C(C=C1)CC1C3CCCCC23CCN1CCC1=CC=CC=C1
inchi: InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2
inchiKey: CFBQYWXPZVQQTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: OC1=CC2=C(C=C1)CC1C3CCCCC23CCN1CCC1=CC=CC=C1
inchi: InChI=1S/C24H29NO/c26-20-10-9-19-16-23-21-8-4-5-12-24(21,22(19)17-20)13-15-25(23)14-11-18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2
inchiKey: CFBQYWXPZVQQTN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#7](-[#6](-[#6]-2-[#6]-1)-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8])-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenoperidine: CCOC(=O)C1(CCN(CC1)CCC(C2=CC=CC=C2)O)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCC(O)c2ccccc2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC(O)C2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3
inchiKey: IPOPQVVNCFQFRK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC(O)C2=CC=CC=C2)CC1
inchi: InChI=1S/C23H29NO3/c1-2-27-22(26)23(20-11-7-4-8-12-20)14-17-24(18-15-23)16-13-21(25)19-9-5-3-6-10-19/h3-12,21,25H,2,13-18H2,1H3
inchiKey: IPOPQVVNCFQFRK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
phenylfentanyl: O=C(C1=CC=CC=C1)N(C2CCN(CCC3=CC=CC=C3)CC2)C4=CC=CC=C4
smiles_non_kekule: O=C(c1ccccc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1=CC=CC=C1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C26H28N2O/c29-26(23-12-6-2-7-13-23)28(24-14-8-3-9-15-24)25-17-20-27(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25H,16-21H2
inchiKey: BJPDWVPQDSVQKD-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(C1=CC=CC=C1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C26H28N2O/c29-26(23-12-6-2-7-13-23)28(24-14-8-3-9-15-24)25-17-20-27(21-18-25)19-16-22-10-4-1-5-11-22/h1-15,25H,16-21H2
inchiKey: BJPDWVPQDSVQKD-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
piritramide: C1CCN(CC1)C2(CCN(CC2)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N
smiles_non_kekule: N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1
smiles_kekule: N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
inchiKey: IHEHEFLXQFOQJO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]
smarts_isomeric: [#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]
smiles_kekule: N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C27H34N4O/c28-22-26(23-10-4-1-5-11-23,24-12-6-2-7-13-24)14-19-30-20-15-27(16-21-30,25(29)32)31-17-8-3-9-18-31/h1-2,4-7,10-13H,3,8-9,14-21H2,(H2,29,32)
inchiKey: IHEHEFLXQFOQJO-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]
smarts_isomeric: [#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]
proheptazine: CCC(=O)OC1(CCCN(CC1C)C)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CCCN(C)CC1C
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCCN(C)CC1C
inchi: InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
inchiKey: ZXWAUWBYASJEOE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCCN(C)CC1C
inchi: InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
inchiKey: ZXWAUWBYASJEOE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
properidine: CC(C)OC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
smiles_non_kekule: CC(C)OC(=O)C1(c2ccccc2)CCN(C)CC1
smiles_kekule: CC(C)OC(=O)C1(C2=CC=CC=C2)CCN(C)CC1
inchi: InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
inchiKey: XJKQCILVUHXVIQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(C)OC(=O)C1(C2=CC=CC=C2)CCN(C)CC1
inchi: InChI=1S/C16H23NO2/c1-13(2)19-15(18)16(9-11-17(3)12-10-16)14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3
inchiKey: XJKQCILVUHXVIQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6])-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
propiram: CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2
smiles_non_kekule: CCC(=O)N(c1ccccn1)C(C)CN1CCCCC1
smiles_kekule: CCC(=O)N(C1=CC=CC=N1)C(C)CN1CCCCC1
inchi: InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
inchiKey: ZBAFFZBKCMWUHM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCC(=O)N(C1=CC=CC=N1)C(C)CN1CCCCC1
inchi: InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3
inchiKey: ZBAFFZBKCMWUHM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
racemoramide: CC(CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
smiles_non_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
inchiKey: INUNXTSAACVKJS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)N1CCCC1)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C25H32N2O2/c1-21(20-26-16-18-29-19-17-26)25(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24(28)27-14-8-9-15-27/h2-7,10-13,21H,8-9,14-20H2,1H3
inchiKey: INUNXTSAACVKJS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
tetrahydrofuranylfentanyl: C1CC(OC1)C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4
smiles_non_kekule: O=C(C1CCCO1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1CCCO1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2
inchiKey: OHJNHKUFSKAANI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6](-[#8]-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6](-[#8]-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C(C1CCCO1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H30N2O2/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-6,8-11,22-23H,7,12-19H2
inchiKey: OHJNHKUFSKAANI-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6](-[#8]-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6](-[#8]-[#6]-1)-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
thiofentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3
inchiKey: YMRFZDHYDKZXPA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C20H26N2OS/c1-2-20(23)22(17-7-4-3-5-8-17)18-10-13-21(14-11-18)15-12-19-9-6-16-24-19/h3-9,16,18H,2,10-15H2,1H3
inchiKey: YMRFZDHYDKZXPA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
thiofuranylfentanyl: O=C(N(C1CCN(CCC2=CC=CC=C2)CC1)C3=CC=CC=C3)C4=CC=CS4
smiles_non_kekule: O=C(c1cccs1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: O=C(C1=CC=CS1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H26N2OS/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
inchiKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: O=C(C1=CC=CS1)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H26N2OS/c27-24(23-12-7-19-28-23)26(21-10-5-2-6-11-21)22-14-17-25(18-15-22)16-13-20-8-3-1-4-9-20/h1-12,19,22H,13-18H2
inchiKey: CCHPKGYUIHSQIE-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#8]=[#6](-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#16]:1
tilidine: CCOC(=O)C1(CCC=CC1N(C)C)C2=CC=CC=C2
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCC=CC1N(C)C
inchi: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3
inchiKey: WDEFBBTXULIOBB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#6]=[#6]-[#6]-1-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#6]=[#6]-[#6]-1-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCC=CC1N(C)C
inchi: InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3
inchiKey: WDEFBBTXULIOBB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#6]=[#6]-[#6]-1-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#6]=[#6]-[#6]-1-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
trimeperidine: CCC(=O)OC1(CC(N(CC1C)C)C)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CC(C)N(C)CC1C
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CC(C)N(C)CC1C
inchi: InChI=1S/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2/h6-10,13-14H,5,11-12H2,1-4H3
inchiKey: UVITTYOJFDLOGI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6](-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6](-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CC(C)N(C)CC1C
inchi: InChI=1S/C17H25NO2/c1-5-16(19)20-17(15-9-7-6-8-10-15)11-14(3)18(4)12-13(17)2/h6-10,13-14H,5,11-12H2,1-4H3
inchiKey: UVITTYOJFDLOGI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6](-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6](-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pinky: CN(C)C1CCCCC1N(C)C(=O)C2=CC(=C(C=C2)Cl)Cl
smiles_non_kekule: CN(C)C1CCCCC1N(C)C(=O)c1ccc(Cl)c(Cl)c1
smiles_kekule: CN(C)C1CCCCC1N(C)C(=O)C1=CC(Cl)=C(Cl)C=C1
inchi: InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3
inchiKey: JGPNMZWFVRQNGU-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17]
smiles_kekule: CN(C)C1CCCCC1N(C)C(=O)C1=CC(Cl)=C(Cl)C=C1
inchi: InChI=1S/C16H22Cl2N2O/c1-19(2)14-6-4-5-7-15(14)20(3)16(21)11-8-9-12(17)13(18)10-11/h8-10,14-15H,4-7H2,1-3H3
inchiKey: JGPNMZWFVRQNGU-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1-[#7](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#17])-[#17]
valerylfentanyl: CCCCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCCCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCCCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H32N2O/c1-2-3-14-24(27)26(22-12-8-5-9-13-22)23-16-19-25(20-17-23)18-15-21-10-6-4-7-11-21/h4-13,23H,2-3,14-20H2,1H3
inchiKey: VCCPXHWAJYWQMR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCCCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H32N2O/c1-2-3-14-24(27)26(22-12-8-5-9-13-22)23-16-19-25(20-17-23)18-15-21-10-6-4-7-11-21/h4-13,23H,2-3,14-20H2,1H3
inchiKey: VCCPXHWAJYWQMR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
acetorphine: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)OC(=O)C)O4)C)OC)O
smiles_non_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(OC(C)=O)ccc5c4C12CCN(C)C3C5
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4OC(C)=O)CC2N(C)CCC513
inchi: InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3
inchiKey: LFYBMMHFJIAKFE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8]-[#6](=[#8])-[#6])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8]-[#6](=[#8])-[#6])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4OC(C)=O)CC2N(C)CCC513
inchi: InChI=1S/C27H35NO5/c1-6-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-7-8-18(32-16(2)29)22(33-23)21(17)26/h7-8,10-11,19-20,23,30H,6,9,12-15H2,1-5H3
inchiKey: LFYBMMHFJIAKFE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8]-[#6](=[#8])-[#6])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8]-[#6](=[#8])-[#6])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
acetyldihydrocodeine: CC(=O)OC1CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
smiles_non_kekule: COc1ccc2c3c1OC1C(OC(C)=O)CCC4C(C2)N(C)CCC341
smiles_kekule: COC1=C2OC3C(OC(C)=O)CCC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3
inchiKey: LGGDXXJAGWBUSL-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smiles_kekule: COC1=C2OC3C(OC(C)=O)CCC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C20H25NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6,13-14,16,19H,5,7-10H2,1-3H3
inchiKey: LGGDXXJAGWBUSL-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
benzylmorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)OC3C(C=C4)O
smiles_non_kekule: CN1CCC23c4c5ccc(OCc6ccccc6)c4OC2C(O)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(OCC6=CC=CC=C6)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3
inchiKey: RDJGWRFTDZZXSM-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(OCC6=CC=CC=C6)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3
inchiKey: RDJGWRFTDZZXSM-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
codeinemethylbromide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)C.[Br-]
smiles_non_kekule: COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)(C)CCC341.[Br-]
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CC[N+]5(C)C)C=C1.[Br-]
inchi: InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1
inchiKey: KIKLDWULAZATJG-UHFFFAOYSA-M
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CC[N+]5(C)C)C=C1.[Br-]
inchi: InChI=1S/C19H24NO3.BrH/c1-20(2)9-8-19-12-5-6-14(21)18(19)23-17-15(22-3)7-4-11(16(17)19)10-13(12)20;/h4-7,12-14,18,21H,8-10H2,1-3H3;1H/q+1;/p-1
inchiKey: KIKLDWULAZATJG-UHFFFAOYSA-M
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
codeine-n-oxide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O)[O-]
smiles_non_kekule: COc1ccc2c3c1OC1C(O)C=CC4C(C2)[N+](C)([O-])CCC341
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CC[N+]5(C)[O-])C=C1
inchi: InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: BDLSDHWCOJPHIE-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CC[N+]5(C)[O-])C=C1
inchi: InChI=1S/C18H21NO4/c1-19(21)8-7-18-11-4-5-13(20)17(18)23-16-14(22-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: BDLSDHWCOJPHIE-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
cyprenorphine: CC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
smiles_non_kekule: COC12C=CC3(CC1C(C)(C)O)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
smiles_kekule: COC12C=CC3(CC1C(C)(C)O)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5
inchi: InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3
inchiKey: VSKIOMHXEUHYSI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smiles_kekule: COC12C=CC3(CC1C(C)(C)O)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5
inchi: InChI=1S/C26H33NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-9,15,18-19,22,28-29H,4-5,10-14H2,1-3H3
inchiKey: VSKIOMHXEUHYSI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
desomorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3CCC4
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2CCCC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2CCCC3C1C5
inchi: InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3
inchiKey: LNNWVNGFPYWNQE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6]-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6]-[#6]-[#6]-4
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2CCCC3C1C5
inchi: InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3
inchiKey: LNNWVNGFPYWNQE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6]-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6]-[#6]-[#6]-4
dihydromorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)CCC3C1C5
inchi: InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3
inchiKey: IJVCSMSMFSCRME-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)CCC3C1C5
inchi: InChI=1S/C17H21NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3
inchiKey: IJVCSMSMFSCRME-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
drotebanol: CN1CCC23CC(CCC2(C1CC4=C3C(=C(C=C4)OC)OC)O)O
smiles_non_kekule: COc1ccc2c(c1OC)C13CCN(C)C(C2)C1(O)CCC(O)C3
smiles_kekule: COC1=C(OC)C2=C(C=C1)CC1N(C)CCC23CC(O)CCC13O
inchi: InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3
inchiKey: LCAHPIFLPICNRW-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8])-[#8]
smiles_kekule: COC1=C(OC)C2=C(C=C1)CC1N(C)CCC23CC(O)CCC13O
inchi: InChI=1S/C19H27NO4/c1-20-9-8-18-11-13(21)6-7-19(18,22)15(20)10-12-4-5-14(23-2)17(24-3)16(12)18/h4-5,13,15,21-22H,6-11H2,1-3H3
inchiKey: LCAHPIFLPICNRW-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8])-[#8]
etorphine: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O
smiles_non_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513
inchi: InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
inchiKey: CAHCBJPUTCKATP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513
inchi: InChI=1S/C25H33NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3
inchiKey: CAHCBJPUTCKATP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
heroin: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C
smiles_non_kekule: CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341
smiles_kekule: CC(=O)OC1=C2OC3C(OC(C)=O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3
inchiKey: GVGLGOZIDCSQPN-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6](=[#8])-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6](=[#8])-[#6])-[#6]-[#6]-[#7]-3-[#6]
smiles_kekule: CC(=O)OC1=C2OC3C(OC(C)=O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3
inchiKey: GVGLGOZIDCSQPN-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6](=[#8])-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6](=[#8])-[#6])-[#6]-[#6]-[#7]-3-[#6]
hydromorphinol: CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)O)O4)O)O
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3(O)C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)CCC3(O)C1C5
inchi: InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3
inchiKey: AABLHGPVOULICI-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8])-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)CCC3(O)C1C5
inchi: InChI=1S/C17H21NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,11-12,15,19-21H,4-8H2,1H3
inchiKey: AABLHGPVOULICI-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8])-[#8]
methyldesorphine: CC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C
smiles_non_kekule: CC1=CCC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5
smiles_kekule: CC1=CCC2C3CC4=C5C(=C(O)C=C4)OC1C52CCN3C
inchi: InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3
inchiKey: CUFWYVOFDYVCPM-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6]
smiles_kekule: CC1=CCC2C3CC4=C5C(=C(O)C=C4)OC1C52CCN3C
inchi: InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h3-4,6,12-13,17,20H,5,7-9H2,1-2H3
inchiKey: CUFWYVOFDYVCPM-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6]
methyldihydromorphine: CC1(CCC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C)O
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(C)(O)CCC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(C)(O)CCC3C1C5
inchi: InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3
inchiKey: NBKVWIJQJMEQLE-UHFFFAOYSA-N
smarts: [#6]-[#6]1(-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6])-[#8]
smarts_isomeric: [#6]-[#6]1(-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6])-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(C)(O)CCC3C1C5
inchi: InChI=1S/C18H23NO3/c1-17(21)6-5-11-12-9-10-3-4-13(20)15-14(10)18(11,16(17)22-15)7-8-19(12)2/h3-4,11-12,16,20-21H,5-9H2,1-2H3
inchiKey: NBKVWIJQJMEQLE-UHFFFAOYSA-N
smarts: [#6]-[#6]1(-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6])-[#8]
smarts_isomeric: [#6]-[#6]1(-[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#6]-[#6]-[#7]-3-[#6])-[#8]
morphinemethylbromide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)C.[Br-]
smiles_non_kekule: C[N+]1(C)CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5.[Br-]
smiles_kekule: C[N+]1(C)CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5.[Br-]
inchi: InChI=1S/C18H21NO3.BrH/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19;/h3-6,11-12,14,17,21H,7-9H2,1-2H3;1H
inchiKey: KQUQZJSQMSHWHP-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smiles_kekule: C[N+]1(C)CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5.[Br-]
inchi: InChI=1S/C18H21NO3.BrH/c1-19(2)8-7-18-11-4-6-14(21)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19;/h3-6,11-12,14,17,21H,7-9H2,1-2H3;1H
inchiKey: KQUQZJSQMSHWHP-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#6].[#35-]
morphinemethylsulfonate: CN1CCC23C4C1CC5=C2C(=C(C=C5)OS(=O)(=O)C)OC3C(C=C4)O
smiles_non_kekule: CN1CCC23c4c5ccc(OS(C)(=O)=O)c4OC2C(O)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(OS(C)(=O)=O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C18H21NO5S/c1-19-8-7-18-11-4-5-13(20)17(18)23-16-14(24-25(2,21)22)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: ILBGUXQOPBTXLD-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#16](=[#8])(=[#8])-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#16](=[#8])(=[#8])-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(OS(C)(=O)=O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C18H21NO5S/c1-19-8-7-18-11-4-5-13(20)17(18)23-16-14(24-25(2,21)22)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: ILBGUXQOPBTXLD-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#16](=[#8])(=[#8])-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#16](=[#8])(=[#8])-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
morphine-n-oxide: C[N+]1(CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O)[O-]
smiles_non_kekule: C[N+]1([O-])CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
smiles_kekule: C[N+]1([O-])CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: AMAPEXTUMXQULJ-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smiles_kekule: C[N+]1([O-])CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO4/c1-18(21)7-6-17-10-3-5-13(20)16(17)22-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: AMAPEXTUMXQULJ-UHFFFAOYSA-N
smarts: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
smarts_isomeric: [#6]-[#7+]1(-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8])-[#8-]
myrophine: CCCCCCCCCCCCCC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OCC6=CC=CC=C6)CCN3C
smiles_non_kekule: CCCCCCCCCCCCCC(=O)OC1C=CC2C3Cc4ccc(OCc5ccccc5)c5c4C2(CCN3C)C1O5
smiles_kekule: CCCCCCCCCCCCCC(=O)OC1C=CC2C3CC4=C5C(=C(OCC6=CC=CC=C6)C=C4)OC1C52CCN3C
inchi: InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3
inchiKey: GODGZZGKTZQSAL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7]-3-[#6]
smiles_kekule: CCCCCCCCCCCCCC(=O)OC1C=CC2C3CC4=C5C(=C(OCC6=CC=CC=C6)C=C4)OC1C52CCN3C
inchi: InChI=1S/C38H51NO4/c1-3-4-5-6-7-8-9-10-11-12-16-19-34(40)42-33-23-21-30-31-26-29-20-22-32(41-27-28-17-14-13-15-18-28)36-35(29)38(30,37(33)43-36)24-25-39(31)2/h13-15,17-18,20-23,30-31,33,37H,3-12,16,19,24-27H2,1-2H3
inchiKey: GODGZZGKTZQSAL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](=[#8])-[#8]-[#6]1-[#6]=[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#7]-3-[#6]
nicocodeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)OC(=O)C6=CN=CC=C6
smiles_non_kekule: COc1ccc2c3c1OC1C(OC(=O)c4cccnc4)C=CC4C(C2)N(C)CCC341
smiles_kekule: COC1=C2OC3C(OC(=O)C4=CN=CC=C4)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3
inchiKey: RYBGRHAWFUVMST-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smiles_kekule: COC1=C2OC3C(OC(=O)C4=CN=CC=C4)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3
inchiKey: RYBGRHAWFUVMST-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
nicomorphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC(=O)C6=CN=CC=C6)OC3C(C=C4)OC(=O)C7=CN=CC=C7
smiles_non_kekule: CN1CCC23c4c5ccc(OC(=O)c6cccnc6)c4OC2C(OC(=O)c2cccnc2)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(OC(=O)C6=CN=CC=C6)=C4OC2C(OC(=O)C2=CN=CC=C2)C=CC3C1C5
inchi: InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3
inchiKey: HNDXBGYRMHRUFN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1CCC23C4=C5C=CC(OC(=O)C6=CN=CC=C6)=C4OC2C(OC(=O)C2=CN=CC=C2)C=CC3C1C5
inchi: InChI=1S/C29H25N3O5/c1-32-13-10-29-20-7-9-23(36-28(34)19-5-3-12-31-16-19)26(29)37-25-22(8-6-17(24(25)29)14-21(20)32)35-27(33)18-4-2-11-30-15-18/h2-9,11-12,15-16,20-21,23,26H,10,13-14H2,1H3
inchiKey: HNDXBGYRMHRUFN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]-[#6](=[#8])-[#6]1:[#6]:[#7]:[#6]:[#6]:[#6]:1
normorphine: C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O
smiles_non_kekule: Oc1ccc2c3c1OC1C(O)C=CC4C(C2)NCCC341
smiles_kekule: OC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5)C=C1
inchi: InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2
inchiKey: ONBWJWYUHXVEJS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]-[#6]2-[#6]-[#6]3:[#6]4-[#6]-15-[#6]-2-[#6]=[#6]-[#6](-[#6]-5-[#8]-[#6]:4:[#6](:[#6]:[#6]:3)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#7]-[#6]2-[#6]-[#6]3:[#6]4-[#6]-15-[#6]-2-[#6]=[#6]-[#6](-[#6]-5-[#8]-[#6]:4:[#6](:[#6]:[#6]:3)-[#8])-[#8]
smiles_kekule: OC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5)C=C1
inchi: InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2
inchiKey: ONBWJWYUHXVEJS-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]-[#6]2-[#6]-[#6]3:[#6]4-[#6]-15-[#6]-2-[#6]=[#6]-[#6](-[#6]-5-[#8]-[#6]:4:[#6](:[#6]:[#6]:3)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#7]-[#6]2-[#6]-[#6]3:[#6]4-[#6]-15-[#6]-2-[#6]=[#6]-[#6](-[#6]-5-[#8]-[#6]:4:[#6](:[#6]:[#6]:3)-[#8])-[#8]
pholcodine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OCCN6CCOCC6)OC3C(C=C4)O
smiles_non_kekule: CN1CCC23c4c5ccc(OCCN6CCOCC6)c4OC2C(O)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(OCCN6CCOCC6)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3
inchiKey: GPFAJKDEDBRFOS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(OCCN6CCOCC6)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3
inchiKey: GPFAJKDEDBRFOS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1)-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
thebacon: CC(=O)OC1=CCC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C
smiles_non_kekule: COc1ccc2c3c1OC1C(OC(C)=O)=CCC4C(C2)N(C)CCC314
smiles_kekule: COC1=C2OC3C(OC(C)=O)=CCC4C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3
inchiKey: RRJQTGHQFYTZOW-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smiles_kekule: COC1=C2OC3C(OC(C)=O)=CCC4C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3
inchiKey: RRJQTGHQFYTZOW-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#8]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#8]-[#6]1=[#6]-[#6]-[#6]2-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-1-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8]-[#6])-[#6]-[#6]-[#7]-3-[#6]
alpha-ethyltryptamine: CCC(CC1=CNC2=CC=CC=C21)N
smiles_non_kekule: CCC(N)Cc1c[nH]c2ccccc12
smiles_kekule: CCC(N)CC1=CNC2=CC=CC=C12
inchi: InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3
inchiKey: ZXUMUPVQYAFTLF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smiles_kekule: CCC(N)CC1=CNC2=CC=CC=C12
inchi: InChI=1S/C12H16N2/c1-2-10(13)7-9-8-14-12-6-4-3-5-11(9)12/h3-6,8,10,14H,2,7,13H2,1H3
inchiKey: ZXUMUPVQYAFTLF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
4-bromo-2,5-dimethoxy-amphetamine: CC(CC1=CC(=C(C=C1OC)Br)OC)N
smiles_non_kekule: COc1cc(CC(C)N)c(OC)cc1Br
smiles_kekule: COC1=C(Br)C=C(OC)C(CC(C)N)=C1
inchi: InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
inchiKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6])-[#7]
smiles_kekule: COC1=C(Br)C=C(OC)C(CC(C)N)=C1
inchi: InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
inchiKey: FXMWUTGUCAKGQL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6])-[#7]
4-bromo-2,5-dimethoxyphenethylamine: COC1=CC(=C(C=C1CCN)OC)Br
smiles_non_kekule: COc1cc(CCN)c(OC)cc1Br
smiles_kekule: COC1=C(Br)C=C(OC)C(CCN)=C1
inchi: InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6])-[#35]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6])-[#35]
smiles_kekule: COC1=C(Br)C=C(OC)C(CCN)=C1
inchi: InChI=1S/C10H14BrNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: YMHOBZXQZVXHBM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6])-[#35]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6])-[#35]
2,5-dimethoxyamphetamine: CC(CC1=C(C=CC(=C1)OC)OC)N
smiles_non_kekule: COc1ccc(OC)c(CC(C)N)c1
smiles_kekule: COC1=CC(CC(C)N)=C(OC)C=C1
inchi: InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3
inchiKey: LATVFYDIBMDBSY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#7]
smiles_kekule: COC1=CC(CC(C)N)=C(OC)C=C1
inchi: InChI=1S/C11H17NO2/c1-8(12)6-9-7-10(13-2)4-5-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3
inchiKey: LATVFYDIBMDBSY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#7]
2,5-dimethoxy-4-ethylamphet-amine: CCC1=CC(=C(C=C1OC)CC(C)N)OC
smiles_non_kekule: CCc1cc(OC)c(CC(C)N)cc1OC
smiles_kekule: CCC1=CC(OC)=C(CC(C)N)C=C1OC
inchi: InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
inchiKey: HXJKWPGVENNMCC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6](-[#6])-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6](-[#6])-[#7])-[#8]-[#6]
smiles_kekule: CCC1=CC(OC)=C(CC(C)N)C=C1OC
inchi: InChI=1S/C13H21NO2/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3/h7-9H,5-6,14H2,1-4H3
inchiKey: HXJKWPGVENNMCC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6](-[#6])-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6](-[#6])-[#7])-[#8]-[#6]
2,5-dimethoxy-4-(n)-propylthiophenethylamine: CCCSC1=C(C=C(C(=C1)OC)CCN)OC
smiles_non_kekule: CCCSc1cc(OC)c(CCN)cc1OC
smiles_kekule: CCCSC1=C(OC)C=C(CCN)C(OC)=C1
inchi: InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3
inchiKey: OLEVEPDJOFPJTF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#16]-[#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#6]-[#6]-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#16]-[#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#6]-[#6]-[#7])-[#8]-[#6]
smiles_kekule: CCCSC1=C(OC)C=C(CCN)C(OC)=C1
inchi: InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3
inchiKey: OLEVEPDJOFPJTF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#16]-[#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#6]-[#6]-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#16]-[#6]1:[#6](:[#6]:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#6]-[#6]-[#7])-[#8]-[#6]
4-methoxyamphetamine: CC(CC1=CC=C(C=C1)OC)N
smiles_non_kekule: COc1ccc(CC(C)N)cc1
smiles_kekule: COC1=CC=C(CC(C)N)C=C1
inchi: InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
inchiKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]
smiles_kekule: COC1=CC=C(CC(C)N)C=C1
inchi: InChI=1S/C10H15NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3-6,8H,7,11H2,1-2H3
inchiKey: NEGYEDYHPHMHGK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]
5-methoxy-3,4-methylenedioxy-amphetamine: CC(CC1=CC2=C(C(=C1)OC)OCO2)N
smiles_non_kekule: COc1cc(CC(C)N)cc2c1OCO2
smiles_kekule: COC1=CC(CC(C)N)=CC2=C1OCO2
inchi: InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3
inchiKey: YQYUWUKDEVZFDB-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6]-[#8]-2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6]-[#8]-2)-[#7]
smiles_kekule: COC1=CC(CC(C)N)=CC2=C1OCO2
inchi: InChI=1S/C11H15NO3/c1-7(12)3-8-4-9(13-2)11-10(5-8)14-6-15-11/h4-5,7H,3,6,12H2,1-2H3
inchiKey: YQYUWUKDEVZFDB-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6]-[#8]-2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6]-[#8]-2)-[#7]
4-methyl-2,5-dimethoxy-amphetamine: CC(CC1=CC(=C(C=C1OC)SC)OC)N
smiles_non_kekule: COc1cc(SC)c(OC)cc1CC(C)N
smiles_kekule: COC1=CC(SC)=C(OC)C=C1CC(C)N
inchi: InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3
inchiKey: COBYBOVXXDQRAU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#16]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#16]-[#6])-[#8]-[#6])-[#7]
smiles_kekule: COC1=CC(SC)=C(OC)C=C1CC(C)N
inchi: InChI=1S/C12H19NO2S/c1-8(13)5-9-6-11(15-3)12(16-4)7-10(9)14-2/h6-8H,5,13H2,1-4H3
inchiKey: COBYBOVXXDQRAU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#16]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#16]-[#6])-[#8]-[#6])-[#7]
3,4-methylenedioxyamphetamine: CC(CC1=CC2=C(C=C1)OCO2)N
smiles_non_kekule: CC(N)Cc1ccc2c(c1)OCO2
smiles_kekule: CC(N)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
inchiKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]
smiles_kekule: CC(N)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3
inchiKey: NGBBVGZWCFBOGO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]
3,4-methylenedioxymethamphetamine: CC(CC1=CC2=C(C=C1)OCO2)NC
smiles_non_kekule: CNC(C)Cc1ccc2c(c1)OCO2
smiles_kekule: CNC(C)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
inchiKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smiles_kekule: CNC(C)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3
inchiKey: SHXWCVYOXRDMCX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
3,4-methylenedioxy-n-ethylamphetamine: CCNC(C)CC1=CC2=C(C=C1)OCO2
smiles_non_kekule: CCNC(C)Cc1ccc2c(c1)OCO2
smiles_kekule: CCNC(C)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
inchiKey: PVXVWWANJIWJOO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smiles_kekule: CCNC(C)CC1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
inchiKey: PVXVWWANJIWJOO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
n-hydroxy-3,4-methylenedioxyamphetamine: CC(CC1=CC2=C(C=C1)OCO2)NO
smiles_non_kekule: CC(Cc1ccc2c(c1)OCO2)NO
smiles_kekule: CC(CC1=CC2=C(C=C1)OCO2)NO
inchi: InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3
inchiKey: FNDCTJYFKOQGTL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#8]
smiles_kekule: CC(CC1=CC2=C(C=C1)OCO2)NO
inchi: InChI=1S/C10H13NO3/c1-7(11-12)4-8-2-3-9-10(5-8)14-6-13-9/h2-3,5,7,11-12H,4,6H2,1H3
inchiKey: FNDCTJYFKOQGTL-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#8]
3,4,5-trimethoxyamphetamine: CC(CC1=CC(=C(C(=C1)OC)OC)OC)N
smiles_non_kekule: COc1cc(CC(C)N)cc(OC)c1OC
smiles_kekule: COC1=CC(CC(C)N)=CC(OC)=C1OC
inchi: InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
inchiKey: WGTASENVNYJZBK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6])-[#7]
smiles_kekule: COC1=CC(CC(C)N)=CC(OC)=C1OC
inchi: InChI=1S/C12H19NO3/c1-8(13)5-9-6-10(14-2)12(16-4)11(7-9)15-3/h6-8H,5,13H2,1-4H3
inchiKey: WGTASENVNYJZBK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6](:[#6]:1)-[#8]-[#6])-[#8]-[#6])-[#8]-[#6])-[#7]
5-methoxy-n,n-dimethyltryptamine: CN(C)CCC1=CNC2=C1C=C(C=C2)OC
smiles_non_kekule: COc1ccc2[nH]cc(CCN(C)C)c2c1
smiles_kekule: COC1=CC2=C(C=C1)NC=C2CCN(C)C
inchi: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
inchiKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smiles_kekule: COC1=CC2=C(C=C1)NC=C2CCN(C)C
inchi: InChI=1S/C13H18N2O/c1-15(2)7-6-10-9-14-13-5-4-11(16-3)8-12(10)13/h4-5,8-9,14H,6-7H2,1-3H3
inchiKey: ZSTKHSQDNIGFLM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
alpha-methyltryptamine: CC(CC1=CNC2=CC=CC=C21)N
smiles_non_kekule: CC(N)Cc1c[nH]c2ccccc12
smiles_kekule: CC(N)CC1=CNC2=CC=CC=C12
inchi: InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3
inchiKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smiles_kekule: CC(N)CC1=CNC2=CC=CC=C12
inchi: InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3
inchiKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#7]
bufotenine: CN(C)CCC1=CNC2=C1C=C(C=C2)O
smiles_non_kekule: CN(C)CCc1c[nH]c2ccc(O)cc12
smiles_kekule: CN(C)CCC1=CNC2=C1C=C(O)C=C2
inchi: InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
inchiKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]
smiles_kekule: CN(C)CCC1=CNC2=C1C=C(O)C=C2
inchi: InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3
inchiKey: VTTONGPRPXSUTJ-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]
diethyltryptamine: CCN(CC)CCC1=CNC2=CC=CC=C21
smiles_non_kekule: CCN(CC)CCc1c[nH]c2ccccc12
smiles_kekule: CCN(CC)CCC1=CNC2=CC=CC=C12
inchi: InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
inchiKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: CCN(CC)CCC1=CNC2=CC=CC=C12
inchi: InChI=1S/C14H20N2/c1-3-16(4-2)10-9-12-11-15-14-8-6-5-7-13(12)14/h5-8,11,15H,3-4,9-10H2,1-2H3
inchiKey: LSSUMOWDTKZHHT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
dimethyltryptamine: CN(C)CCC1=CNC2=CC=CC=C21
smiles_non_kekule: CN(C)CCc1c[nH]c2ccccc12
smiles_kekule: CN(C)CCC1=CNC2=CC=CC=C12
inchi: InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
inchiKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: CN(C)CCC1=CNC2=CC=CC=C12
inchi: InChI=1S/C12H16N2/c1-14(2)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
inchiKey: DMULVCHRPCFFGV-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
5-methoxy-n,n-diisopropyltryptamine: CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C
smiles_non_kekule: COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1
smiles_kekule: COC1=CC2=C(C=C1)NC=C2CCN(C(C)C)C(C)C
inchi: InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
inchiKey: DNBPMBJFRRVTSJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#7](-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6])-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#7](-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6])-[#6](-[#6])-[#6]
smiles_kekule: COC1=CC2=C(C=C1)NC=C2CCN(C(C)C)C(C)C
inchi: InChI=1S/C17H26N2O/c1-12(2)19(13(3)4)9-8-14-11-18-17-7-6-15(20-5)10-16(14)17/h6-7,10-13,18H,8-9H2,1-5H3
inchiKey: DNBPMBJFRRVTSJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#7](-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6])-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#7](-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6])-[#6](-[#6])-[#6]
ibogaine: CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC
smiles_non_kekule: CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13
smiles_kekule: CCC1CC2CC3C4=C(CCN(C2)C13)C1=C(C=CC(OC)=C1)N4
inchi: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3
inchiKey: HSIBGVUMFOSJPD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#6]2-[#6]-[#6]3-[#6]-1-[#7](-[#6]-2)-[#6]-[#6]-[#6]1:[#6]-3:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#6]2-[#6]-[#6]3-[#6]-1-[#7](-[#6]-2)-[#6]-[#6]-[#6]1:[#6]-3:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smiles_kekule: CCC1CC2CC3C4=C(CCN(C2)C13)C1=C(C=CC(OC)=C1)N4
inchi: InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3
inchiKey: HSIBGVUMFOSJPD-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1-[#6]-[#6]2-[#6]-[#6]3-[#6]-1-[#7](-[#6]-2)-[#6]-[#6]-[#6]1:[#6]-3:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1-[#6]-[#6]2-[#6]-[#6]3-[#6]-1-[#7](-[#6]-2)-[#6]-[#6]-[#6]1:[#6]-3:[#7H]:[#6]2:[#6]:1:[#6]:[#6](:[#6]:[#6]:2)-[#8]-[#6]
lysergicaciddiethylamide: CCN(CC)C(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
smiles_non_kekule: CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
smiles_kekule: CCN(CC)C(=O)C1C=C2C3=C4C(=CNC4=CC=C3)CC2N(C)C1
inchi: InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3
inchiKey: VAYOSLLFUXYJDT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=[#8])-[#6]1-[#6]-[#7](-[#6]2-[#6]-[#6]3:[#6]:[#7H]:[#6]4:[#6]:[#6]:[#6]:[#6](:[#6]:3:4)-[#6]-2=[#6]-1)-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=[#8])-[#6]1-[#6]-[#7](-[#6]2-[#6]-[#6]3:[#6]:[#7H]:[#6]4:[#6]:[#6]:[#6]:[#6](:[#6]:3:4)-[#6]-2=[#6]-1)-[#6]
smiles_kekule: CCN(CC)C(=O)C1C=C2C3=C4C(=CNC4=CC=C3)CC2N(C)C1
inchi: InChI=1S/C20H25N3O/c1-4-23(5-2)20(24)14-9-16-15-7-6-8-17-19(15)13(11-21-17)10-18(16)22(3)12-14/h6-9,11,14,18,21H,4-5,10,12H2,1-3H3
inchiKey: VAYOSLLFUXYJDT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=[#8])-[#6]1-[#6]-[#7](-[#6]2-[#6]-[#6]3:[#6]:[#7H]:[#6]4:[#6]:[#6]:[#6]:[#6](:[#6]:3:4)-[#6]-2=[#6]-1)-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](=[#8])-[#6]1-[#6]-[#7](-[#6]2-[#6]-[#6]3:[#6]:[#7H]:[#6]4:[#6]:[#6]:[#6]:[#6](:[#6]:3:4)-[#6]-2=[#6]-1)-[#6]
marihuana: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
smiles_non_kekule: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
mescaline: COC1=CC(=CC(=C1OC)OC)CCN
smiles_non_kekule: COc1cc(CCN)cc(OC)c1OC
smiles_kekule: COC1=CC(CCN)=CC(OC)=C1OC
inchi: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
inchiKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: COC1=CC(CCN)=CC(OC)=C1OC
inchi: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
inchiKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
parahexyl: CCCCCCC1=CC(=C2C3=C(CCC(C3)C)C(OC2=C1)(C)C)O
smiles_non_kekule: CCCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2CC(C)CC1
smiles_kekule: CCCCCCC1=CC(O)=C2C3=C(CCC(C)C3)C(C)(C)OC2=C1
inchi: InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3
inchiKey: OORFXDSWECAQLI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3=[#6](-[#6]-[#6]-[#6](-[#6]-3)-[#6])-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3=[#6](-[#6]-[#6]-[#6](-[#6]-3)-[#6])-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smiles_kekule: CCCCCCC1=CC(O)=C2C3=C(CCC(C)C3)C(C)(C)OC2=C1
inchi: InChI=1S/C22H32O2/c1-5-6-7-8-9-16-13-19(23)21-17-12-15(2)10-11-18(17)22(3,4)24-20(21)14-16/h13-15,23H,5-12H2,1-4H3
inchiKey: OORFXDSWECAQLI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3=[#6](-[#6]-[#6]-[#6](-[#6]-3)-[#6])-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3=[#6](-[#6]-[#6]-[#6](-[#6]-3)-[#6])-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
peyote: COC1=CC(=CC(=C1OC)OC)CCN
smiles_non_kekule: COc1cc(CCN)cc(OC)c1OC
smiles_kekule: COC1=CC(CCN)=CC(OC)=C1OC
inchi: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
inchiKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: COC1=CC(CCN)=CC(OC)=C1OC
inchi: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
inchiKey: RHCSKNNOAZULRK-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#8]-[#6])-[#8]-[#6])-[#6]-[#6]-[#7]
n-ethyl-3-piperidylbenzilate: O=C(OC1CCCN(CC)C1)C(O)(c2ccccc2)c3ccccc3
smiles_non_kekule: CCN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
smiles_kekule: CCN1CCCC(OC(=O)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C1
inchi: InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3
inchiKey: OJYOTLHNSMYONM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1)-[#6](-[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#8]-[#6]1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1)-[#6](-[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCN1CCCC(OC(=O)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C1
inchi: InChI=1S/C21H25NO3/c1-2-22-15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,2,9,14-16H2,1H3
inchiKey: OJYOTLHNSMYONM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1)-[#6](-[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#8]=[#6](-[#8]-[#6]1-[#6]-[#6]-[#6]-[#7](-[#6]-[#6])-[#6]-1)-[#6](-[#8])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
n-methyl-3-piperidylbenzilate: CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
smiles_non_kekule: CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
smiles_kekule: CN1CCCC(OC(=O)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C1
inchi: InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3
inchiKey: ZBEILXWHVSVDBN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CN1CCCC(OC(=O)C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C1
inchi: InChI=1S/C20H23NO3/c1-21-14-8-13-18(15-21)24-19(22)20(23,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2-7,9-12,18,23H,8,13-15H2,1H3
inchiKey: ZBEILXWHVSVDBN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
psilocybin: CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O
smiles_non_kekule: CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
smiles_kekule: CN(C)CCC1=CNC2=C1C(OP(=O)(O)O)=CC=C2
inchi: InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
inchiKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: CN(C)CCC1=CNC2=C1C(OP(=O)(O)O)=CC=C2
inchi: InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)
inchiKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]-[#15](=[#8])(-[#8])-[#8]
psilocyn: CN(C)CCC1=CNC2=C1C(=CC=C2)O
smiles_non_kekule: CN(C)CCc1c[nH]c2cccc(O)c12
smiles_kekule: CN(C)CCC1=CNC2=C1C(O)=CC=C2
inchi: InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
inchiKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]
smiles_kekule: CN(C)CCC1=CNC2=C1C(O)=CC=C2
inchi: InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3
inchiKey: SPCIYGNTAMCTRO-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6]1:[#6]:[#7H]:[#6]2:[#6]:1:[#6](:[#6]:[#6]:[#6]:2)-[#8]
tetrahydrocannabinols: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
smiles_non_kekule: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
n-ethyl-1-phenylcyclohexylamine: ClC(Cl)=C(Cl)Cl
smiles_non_kekule: ClC(Cl)=C(Cl)Cl
smiles_kekule: ClC(Cl)=C(Cl)Cl
inchi: InChI=1S/C2Cl4/c3-1(4)2(5)6
inchiKey: CYTYCFOTNPOANT-UHFFFAOYSA-N
smarts: [#17]-[#6](-[#17])=[#6](-[#17])-[#17]
smarts_isomeric: [#17]-[#6](-[#17])=[#6](-[#17])-[#17]
smiles_kekule: ClC(Cl)=C(Cl)Cl
inchi: InChI=1S/C2Cl4/c3-1(4)2(5)6
inchiKey: CYTYCFOTNPOANT-UHFFFAOYSA-N
smarts: [#17]-[#6](-[#17])=[#6](-[#17])-[#17]
smarts_isomeric: [#17]-[#6](-[#17])=[#6](-[#17])-[#17]
pyrrolidine-phencyclidine: c1ccccc1C3(N2CCCC2)CCCCC3
smiles_non_kekule: c1ccc(C2(N3CCCC3)CCCCC2)cc1
smiles_kekule: C1=CC=C(C2(N3CCCC3)CCCCC2)C=C1
inchi: InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2
inchiKey: FYOWWXMGDATDQY-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CC=C(C2(N3CCCC3)CCCCC2)C=C1
inchi: InChI=1S/C16H23N/c1-3-9-15(10-4-1)16(11-5-2-6-12-16)17-13-7-8-14-17/h1,3-4,9-10H,2,5-8,11-14H2
inchiKey: FYOWWXMGDATDQY-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]1(-[#7]2-[#6]-[#6]-[#6]-[#6]-2)-[#6]-[#6]-[#6]-[#6]-[#6]-1
thiophene-phencyclidine: C1CCC(CC1)(C2=CC=CS2)N3CCCCC3
smiles_non_kekule: c1csc(C2(N3CCCCC3)CCCCC2)c1
smiles_kekule: C1=CSC(C2(N3CCCCC3)CCCCC2)=C1
inchi: InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2
inchiKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CSC(C2(N3CCCCC3)CCCCC2)=C1
inchi: InChI=1S/C15H23NS/c1-3-9-15(10-4-1,14-8-7-13-17-14)16-11-5-2-6-12-16/h7-8,13H,1-6,9-12H2
inchiKey: JUZZEWSCNBCFRL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
1-[1-(2-thienyl)cyclohexyl]pyrrolidine: C1CCC(CC1)(C2=CC=CS2)N3CCCC3
smiles_non_kekule: c1csc(C2(N3CCCC3)CCCCC2)c1
smiles_kekule: C1=CSC(C2(N3CCCC3)CCCCC2)=C1
inchi: InChI=1S/C14H21NS/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15/h6-7,12H,1-5,8-11H2
inchiKey: XLQOCWQLDNWQDM-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CSC(C2(N3CCCC3)CCCCC2)=C1
inchi: InChI=1S/C14H21NS/c1-2-8-14(9-3-1,13-7-6-12-16-13)15-10-4-5-11-15/h6-7,12H,1-5,8-11H2
inchiKey: XLQOCWQLDNWQDM-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
mephedrone: CC1=CC=C(C=C1)C(=O)C(C)NC
smiles_non_kekule: CNC(C)C(=O)c1ccc(C)cc1
smiles_kekule: CNC(C)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
inchiKey: YELGFTGWJGBAQU-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]-[#6]
smiles_kekule: CNC(C)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
inchiKey: YELGFTGWJGBAQU-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]-[#6]
mdpv: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
smiles_non_kekule: CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1
smiles_kekule: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N1CCCC1
inchi: InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3
inchiKey: SYHGEUNFJIGTRX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N1CCCC1
inchi: InChI=1S/C16H21NO3/c1-2-5-13(17-8-3-4-9-17)16(18)12-6-7-14-15(10-12)20-11-19-14/h6-7,10,13H,2-5,8-9,11H2,1H3
inchiKey: SYHGEUNFJIGTRX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
2c-e: COc1cc(CC)c(cc1CCN)OC
smiles_non_kekule: CCc1cc(OC)c(CCN)cc1OC
smiles_kekule: CCC1=C(OC)C=C(CCN)C(OC)=C1
inchi: InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3
inchiKey: VDRGNAMREYBIHA-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]):[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]):[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6]
smiles_kekule: CCC1=C(OC)C=C(CCN)C(OC)=C1
inchi: InChI=1S/C12H19NO2/c1-4-9-7-12(15-3)10(5-6-13)8-11(9)14-2/h7-8H,4-6,13H2,1-3H3
inchiKey: VDRGNAMREYBIHA-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]):[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]):[#6](:[#6]:[#6]:1-[#6]-[#6]-[#7])-[#8]-[#6]
2c-d: O(c1cc(c(OC)cc1CCN)C)C
smiles_non_kekule: COc1cc(CCN)c(OC)cc1C
smiles_kekule: COC1=C(C)C=C(OC)C(CCN)=C1
inchi: InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3
inchiKey: UNQQFDCVEMVQHM-UHFFFAOYSA-N
smarts: [#8](-[#6]1:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6])-[#6]
smarts_isomeric: [#8](-[#6]1:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6])-[#6]
smiles_kekule: COC1=C(C)C=C(OC)C(CCN)=C1
inchi: InChI=1S/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3
inchiKey: UNQQFDCVEMVQHM-UHFFFAOYSA-N
smarts: [#8](-[#6]1:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6])-[#6]
smarts_isomeric: [#8](-[#6]1:[#6]:[#6](:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6])-[#6]
2c-c: COc1cc(CCN)c(cc1Cl)OC
smiles_non_kekule: COc1cc(CCN)c(OC)cc1Cl
smiles_kekule: COC1=CC(CCN)=C(OC)C=C1Cl
inchi: InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: CGKQFIWIPSIVAS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]-[#7]):[#6](:[#6]:[#6]:1-[#17])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]-[#7]):[#6](:[#6]:[#6]:1-[#17])-[#8]-[#6]
smiles_kekule: COC1=CC(CCN)=C(OC)C=C1Cl
inchi: InChI=1S/C10H14ClNO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: CGKQFIWIPSIVAS-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]-[#7]):[#6](:[#6]:[#6]:1-[#17])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6](-[#6]-[#6]-[#7]):[#6](:[#6]:[#6]:1-[#17])-[#8]-[#6]
2c-i: Ic1cc(OC)c(cc1OC)CCN
smiles_non_kekule: COc1cc(CCN)c(OC)cc1I
smiles_kekule: COC1=CC(CCN)=C(OC)C=C1I
inchi: InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: PQHQBRJAAZQXHL-UHFFFAOYSA-N
smarts: [#53]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#53]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: COC1=CC(CCN)=C(OC)C=C1I
inchi: InChI=1S/C10H14INO2/c1-13-9-6-8(11)10(14-2)5-7(9)3-4-12/h5-6H,3-4,12H2,1-2H3
inchiKey: PQHQBRJAAZQXHL-UHFFFAOYSA-N
smarts: [#53]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#53]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
2c-t-2: CCSc1cc(OC)c(cc1OC)CCN
smiles_non_kekule: CCSc1cc(OC)c(CCN)cc1OC
smiles_kekule: CCSC1=CC(OC)=C(CCN)C=C1OC
inchi: InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3
inchiKey: HCWQGDLBIKOJPM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: CCSC1=CC(OC)=C(CCN)C=C1OC
inchi: InChI=1S/C12H19NO2S/c1-4-16-12-8-10(14-2)9(5-6-13)7-11(12)15-3/h7-8H,4-6,13H2,1-3H3
inchiKey: HCWQGDLBIKOJPM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6]-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
2c-t-4: CC(C)Sc1cc(OC)c(cc1OC)CCN
smiles_non_kekule: COc1cc(SC(C)C)c(OC)cc1CCN
smiles_kekule: COC1=C(CCN)C=C(OC)C(SC(C)C)=C1
inchi: InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
inchiKey: HDYZSVKZKDPLDT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6](-[#6])-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: COC1=C(CCN)C=C(OC)C(SC(C)C)=C1
inchi: InChI=1S/C13H21NO2S/c1-9(2)17-13-8-11(15-3)10(5-6-14)7-12(13)16-4/h7-9H,5-6,14H2,1-4H3
inchiKey: HDYZSVKZKDPLDT-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#6]-[#6](-[#6])-[#16]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
2c-h: O(c1ccc(OC)cc1CCN)C
smiles_non_kekule: COc1ccc(OC)c(CCN)c1
smiles_kekule: COC1=CC=C(OC)C(CCN)=C1
inchi: InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3
inchiKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
smarts: [#8](-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6]
smarts_isomeric: [#8](-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6]
smiles_kekule: COC1=CC=C(OC)C(CCN)=C1
inchi: InChI=1S/C10H15NO2/c1-12-9-3-4-10(13-2)8(7-9)5-6-11/h3-4,7H,5-6,11H2,1-2H3
inchiKey: WNCUVUUEJZEATP-UHFFFAOYSA-N
smarts: [#8](-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6]
smarts_isomeric: [#8](-[#6]1:[#6]:[#6]:[#6](-[#8]-[#6]):[#6]:[#6]:1-[#6]-[#6]-[#7])-[#6]
2c-n: [O-][N+](=O)c1cc(OC)c(cc1OC)CCN
smiles_non_kekule: COc1cc([N+](=O)[O-])c(OC)cc1CCN
smiles_kekule: COC1=C(CCN)C=C(OC)C([N+](=O)[O-])=C1
inchi: InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3
inchiKey: ZMUSDZGRRJGRAO-UHFFFAOYSA-N
smarts: [#8-]-[#7+](=[#8])-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#8-]-[#7+](=[#8])-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smiles_kekule: COC1=C(CCN)C=C(OC)C([N+](=O)[O-])=C1
inchi: InChI=1S/C10H14N2O4/c1-15-9-6-8(12(13)14)10(16-2)5-7(9)3-4-11/h5-6H,3-4,11H2,1-2H3
inchiKey: ZMUSDZGRRJGRAO-UHFFFAOYSA-N
smarts: [#8-]-[#7+](=[#8])-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
smarts_isomeric: [#8-]-[#7+](=[#8])-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#6]-[#6]-[#7]
2c-p: COC1=C(CCN)C=C(OC)C(CCC)=C1
smiles_non_kekule: CCCc1cc(OC)c(CCN)cc1OC
smiles_kekule: CCCC1=CC(OC)=C(CCN)C=C1OC
inchi: InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3
inchiKey: PZJOKFZGPTVNBF-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6](-[#6]-[#6]-[#7]):[#6]:[#6](-[#8]-[#6]):[#6](-[#6]-[#6]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](-[#6]-[#6]-[#7]):[#6]:[#6](-[#8]-[#6]):[#6](-[#6]-[#6]-[#6]):[#6]:1
smiles_kekule: CCCC1=CC(OC)=C(CCN)C=C1OC
inchi: InChI=1S/C13H21NO2/c1-4-5-10-8-13(16-3)11(6-7-14)9-12(10)15-2/h8-9H,4-7,14H2,1-3H3
inchiKey: PZJOKFZGPTVNBF-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6](-[#6]-[#6]-[#7]):[#6]:[#6](-[#8]-[#6]):[#6](-[#6]-[#6]-[#6]):[#6]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](-[#6]-[#6]-[#7]):[#6]:[#6](-[#8]-[#6]):[#6](-[#6]-[#6]-[#6]):[#6]:1
methylone: CC(C(=O)C1=CC2=C(C=C1)OCO2)NC
smiles_non_kekule: CNC(C)C(=O)c1ccc2c(c1)OCO2
smiles_kekule: CNC(C)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
inchiKey: VKEQBMCRQDSRET-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smiles_kekule: CNC(C)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C11H13NO3/c1-7(12-2)11(13)8-3-4-9-10(5-8)15-6-14-9/h3-5,7,12H,6H2,1-2H3
inchiKey: VKEQBMCRQDSRET-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
ur-144: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3C(C3(C)C)(C)C
smiles_non_kekule: CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C21
inchi: InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
inchiKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smiles_kekule: CCCCCN1C=C(C(=O)C2C(C)(C)C2(C)C)C2=CC=CC=C21
inchi: InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)22)18(23)19-20(2,3)21(19,4)5/h8-9,11-12,14,19H,6-7,10,13H2,1-5H3
inchiKey: NBMMIBNZVQFQEO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
5-fluoro-ur-144: FCCCCCN1C=C(C(C2C(C)(C)C2(C)C)=O)C3=C1C=CC=C3
smiles_non_kekule: CC1(C)C(C(=O)c2cn(CCCCCF)c3ccccc23)C1(C)C
smiles_kekule: CC1(C)C(C(=O)C2=CN(CCCCCF)C3=C2C=CC=C3)C1(C)C
inchi: InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
inchiKey: PXLDPUUMIHVLEC-UHFFFAOYSA-N
smarts: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2-[#6](-[#6])(-[#6])-[#6]-2(-[#6])-[#6])=[#8]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2-[#6](-[#6])(-[#6])-[#6]-2(-[#6])-[#6])=[#8]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CC1(C)C(C(=O)C2=CN(CCCCCF)C3=C2C=CC=C3)C1(C)C
inchi: InChI=1S/C21H28FNO/c1-20(2)19(21(20,3)4)18(24)16-14-23(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,19H,5,8-9,12-13H2,1-4H3
inchiKey: PXLDPUUMIHVLEC-UHFFFAOYSA-N
smarts: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2-[#6](-[#6])(-[#6])-[#6]-2(-[#6])-[#6])=[#8]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2-[#6](-[#6])(-[#6])-[#6]-2(-[#6])-[#6])=[#8]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
apinaca: C3C4CC2CC3CC(C4)(C2)NC(=O)c(nn1CCCCC)c5c1cccc5
smiles_non_kekule: CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
smiles_kekule: CCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=C1C=CC=C2
inchi: InChI=1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)
inchiKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=C1C=CC=C2
inchi: InChI=1S/C23H31N3O/c1-2-3-6-9-26-20-8-5-4-7-19(20)21(25-26)22(27)24-23-13-16-10-17(14-23)12-18(11-16)15-23/h4-5,7-8,16-18H,2-3,6,9-15H2,1H3,(H,24,27)
inchiKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
quinolin-8-yl 5-fluoro-1-pentylindole-3-carboxylate: CCCCCN1C=C(C2=C1C=CC(=C2)F)C(=O)OC3=CC=CC4=C3N=CC=C4
smiles_non_kekule: CCCCCn1cc(C(=O)Oc2cccc3cccnc23)c2cc(F)ccc21
smiles_kekule: CCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=C1C=CC(F)=C2
inchi: InChI=1S/C23H21FN2O2/c1-2-3-4-13-26-15-19(18-14-17(24)10-11-20(18)26)23(27)28-21-9-5-7-16-8-6-12-25-22(16)21/h5-12,14-15H,2-4,13H2,1H3
inchiKey: MOYVWIALGMWFFL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6](:[#6]:2)-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6](:[#6]:2)-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smiles_kekule: CCCCCN1C=C(C(=O)OC2=CC=CC3=C2N=CC=C3)C2=C1C=CC(F)=C2
inchi: InChI=1S/C23H21FN2O2/c1-2-3-4-13-26-15-19(18-14-17(24)10-11-20(18)26)23(27)28-21-9-5-7-16-8-6-12-25-22(16)21/h5-12,14-15H,2-4,13H2,1H3
inchiKey: MOYVWIALGMWFFL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6](:[#6]:2)-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6](:[#6]:2)-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
quinolin-8-yl1-(5-fluoropentyl)-1h-indole-3-carboxylate: C1=CC=C2C(=C1)C(=CN2CCCCCF)C(=O)OC3=CC=CC4=C3N=CC=C4
smiles_non_kekule: O=C(Oc1cccc2cccnc12)c1cn(CCCCCF)c2ccccc12
smiles_kekule: O=C(OC1=CC=CC2=C1N=CC=C2)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2
inchiKey: MBOCMBFDYVSGLJ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#6]:[#7]:2-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#6]:[#7]:2-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C(OC1=CC=CC2=C1N=CC=C2)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C23H21FN2O2/c24-13-4-1-5-15-26-16-19(18-10-2-3-11-20(18)26)23(27)28-21-12-6-8-17-9-7-14-25-22(17)21/h2-3,6-12,14,16H,1,4-5,13,15H2
inchiKey: MBOCMBFDYVSGLJ-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#6]:[#7]:2-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]2:[#6](:[#6]:1):[#6](:[#6]:[#7]:2-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#6](=[#8])-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#7]:[#6]:[#6]:[#6]:2
n-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(4-fluorobenzyl)-1h-indazole-3-carboxamide: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
smiles_non_kekule: CC(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
smiles_kekule: CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)
inchiKey: AKOOIMKXADOPDA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: CC(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)
inchiKey: AKOOIMKXADOPDA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
n-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1h-indazole-3-carboxamide: O=C(C1=NN(CCCCC)C2=C1C=CC=C2)NC(C(C)(C)C)C(N)=O
smiles_non_kekule: CCCCCn1nc(C(=O)NC(C(N)=O)C(C)(C)C)c2ccccc21
smiles_kekule: CCCCCN1N=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=C1C=CC=C2
inchi: InChI=1S/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22-23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)
inchiKey: FWTARAXQGJRQKN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6](-[#6](-[#6])(-[#6])-[#6])-[#6](-[#7])=[#8]
smarts_isomeric: [#8]=[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6](-[#6](-[#6])(-[#6])-[#6])-[#6](-[#7])=[#8]
smiles_kekule: CCCCCN1N=C(C(=O)NC(C(N)=O)C(C)(C)C)C2=C1C=CC=C2
inchi: InChI=1S/C19H28N4O2/c1-5-6-9-12-23-14-11-8-7-10-13(14)15(22-23)18(25)21-16(17(20)24)19(2,3)4/h7-8,10-11,16H,5-6,9,12H2,1-4H3,(H2,20,24)(H,21,25)
inchiKey: FWTARAXQGJRQKN-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6](-[#6](-[#6])(-[#6])-[#6])-[#6](-[#7])=[#8]
smarts_isomeric: [#8]=[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#7]-[#6](-[#6](-[#6])(-[#6])-[#6])-[#6](-[#7])=[#8]
2c-i-nbome: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)I)OC
smiles_non_kekule: COc1cc(CCNCc2ccccc2OC)c(OC)cc1I
smiles_kekule: COC1=C(I)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#53])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#53])-[#8]-[#6]
smiles_kekule: COC1=C(I)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22INO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: ZFUOLNAKPBFDIJ-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#53])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#53])-[#8]-[#6]
2c-c-nbome: COc2ccccc2CNCCc(cc1OC)c(OC)cc1Cl
smiles_non_kekule: COc1cc(CCNCc2ccccc2OC)c(OC)cc1Cl
smiles_kekule: COC1=C(Cl)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: FJFPOGCVVLUYAQ-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#17]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#17]
smiles_kekule: COC1=C(Cl)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22ClNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: FJFPOGCVVLUYAQ-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#17]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](-[#8]-[#6]):[#6](:[#6]:[#6]:1-[#8]-[#6])-[#17]
2c-b-nbome: COC1=CC=CC=C1CNCCC2=CC(=C(C=C2OC)Br)OC
smiles_non_kekule: COc1cc(CCNCc2ccccc2OC)c(OC)cc1Br
smiles_kekule: COC1=C(Br)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: SUXGNJVVBGJEFB-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6]
smiles_kekule: COC1=C(Br)C=C(OC)C(CCNCC2=CC=CC=C2OC)=C1
inchi: InChI=1S/C18H22BrNO3/c1-21-16-7-5-4-6-14(16)12-20-9-8-13-10-18(23-3)15(19)11-17(13)22-2/h4-7,10-11,20H,8-9,12H2,1-3H3
inchiKey: SUXGNJVVBGJEFB-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#7]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1-[#8]-[#6])-[#35])-[#8]-[#6]
4-mec: CCNC(C)C(=O)C1=CC=C(C=C1)C
smiles_non_kekule: CCNC(C)C(=O)c1ccc(C)cc1
smiles_kekule: CCNC(C)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3
inchiKey: ZOXZWYWOECCBSH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]
smiles_kekule: CCNC(C)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3
inchiKey: ZOXZWYWOECCBSH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]
4-meppp: CC1=CC=C(C=C1)C(=O)C(C)N2CCCC2
smiles_non_kekule: Cc1ccc(C(=O)C(C)N2CCCC2)cc1
smiles_kekule: CC1=CC=C(C(=O)C(C)N2CCCC2)C=C1
inchi: InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
inchiKey: APSJUNFBAXIXLK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC1=CC=C(C(=O)C(C)N2CCCC2)C=C1
inchi: InChI=1S/C14H19NO/c1-11-5-7-13(8-6-11)14(16)12(2)15-9-3-4-10-15/h5-8,12H,3-4,9-10H2,1-2H3
inchiKey: APSJUNFBAXIXLK-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#6](-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
alpha-pvp: CCCC(C(C1=CC=CC=C1)=O)N2CCCC2
smiles_non_kekule: CCCC(C(=O)c1ccccc1)N1CCCC1
smiles_kekule: CCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
inchiKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
inchiKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
butylone: CCC(C(=O)C1=CC2=C(C=C1)OCO2)NC
smiles_non_kekule: CCC(NC)C(=O)c1ccc2c(c1)OCO2
smiles_kekule: CCC(NC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3
inchiKey: CGKQZIULZRXRRJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smiles_kekule: CCC(NC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3
inchiKey: CGKQZIULZRXRRJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
pentedrone: CCCC(C(=O)C1=CC=CC=C1)NC
smiles_non_kekule: CCCC(NC)C(=O)c1ccccc1
smiles_kekule: CCCC(NC)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
inchiKey: WLIWIUNEJRETFX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smiles_kekule: CCCC(NC)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
inchiKey: WLIWIUNEJRETFX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
pentylone: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NC
smiles_non_kekule: CCCC(NC)C(=O)c1ccc2c(c1)OCO2
smiles_kekule: CCCC(NC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
inchiKey: DFMLULIEUUXXSA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smiles_kekule: CCCC(NC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
inchiKey: DFMLULIEUUXXSA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]
flephedrone: CC(C(=O)C1=CC=C(C=C1)F)NC
smiles_non_kekule: CNC(C)C(=O)c1ccc(F)cc1
smiles_kekule: CNC(C)C(=O)C1=CC=C(F)C=C1
inchi: InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
inchiKey: MWKQPIROPJSFRI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]-[#6]
smiles_kekule: CNC(C)C(=O)C1=CC=C(F)C=C1
inchi: InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-3-5-9(11)6-4-8/h3-7,12H,1-2H3
inchiKey: MWKQPIROPJSFRI-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]-[#6]
3-fmc: FC1=CC=CC(=C1)C(C(C)NC)=O
smiles_non_kekule: CNC(C)C(=O)c1cccc(F)c1
smiles_kekule: CNC(C)C(=O)C1=CC(F)=CC=C1
inchi: InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3
inchiKey: PQIBROLLUQSNQI-UHFFFAOYSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#6](-[#6])-[#7]-[#6])=[#8]
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#6](-[#6])-[#7]-[#6])=[#8]
smiles_kekule: CNC(C)C(=O)C1=CC(F)=CC=C1
inchi: InChI=1S/C10H12FNO/c1-7(12-2)10(13)8-4-3-5-9(11)6-8/h3-7,12H,1-2H3
inchiKey: PQIBROLLUQSNQI-UHFFFAOYSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#6](-[#6])-[#7]-[#6])=[#8]
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](-[#6](-[#6])-[#7]-[#6])=[#8]
naphyrone: CCCC(C(C1=CC2=C(C=C1)C=CC=C2)=O)N3CCCC3
smiles_non_kekule: CCCC(C(=O)c1ccc2ccccc2c1)N1CCCC1
smiles_kekule: CCCC(C(=O)C1=CC2=C(C=CC=C2)C=C1)N1CCCC1
inchi: InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3
inchiKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCC(C(=O)C1=CC2=C(C=CC=C2)C=C1)N1CCCC1
inchi: InChI=1S/C19H23NO/c1-2-7-18(20-12-5-6-13-20)19(21)17-11-10-15-8-3-4-9-16(15)14-17/h3-4,8-11,14,18H,2,5-7,12-13H2,1H3
inchiKey: DTNUPBSOODGRKW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1):[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
alpha-pbp: C2CCCN2C(CC)C(=O)c1ccccc1
smiles_non_kekule: CCC(C(=O)c1ccccc1)N1CCCC1
smiles_kekule: CCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
inchiKey: GSESDIFGJCCBHN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C14H19NO/c1-2-13(15-10-6-7-11-15)14(16)12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3
inchiKey: GSESDIFGJCCBHN-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]-[#7]-1-[#6](-[#6]-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ab-chminaca: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3CCCCC3
smiles_non_kekule: CC(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O
smiles_kekule: CC(C)C(NC(=O)C1=NN(CC2CCCCC2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)24(23-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)
inchiKey: KJNZIEGLNLCWTQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CC(C)C(NC(=O)C1=NN(CC2CCCCC2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C20H28N4O2/c1-13(2)17(19(21)25)22-20(26)18-15-10-6-7-11-16(15)24(23-18)12-14-8-4-3-5-9-14/h6-7,10-11,13-14,17H,3-5,8-9,12H2,1-2H3,(H2,21,25)(H,22,26)
inchiKey: KJNZIEGLNLCWTQ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
ab-pinaca: CCCCCN1C2=CC=CC=C2C(=N1)C(=O)NC(C(C)C)C(=O)N
smiles_non_kekule: CCCCCn1nc(C(=O)NC(C(N)=O)C(C)C)c2ccccc21
smiles_kekule: CCCCCN1N=C(C(=O)NC(C(N)=O)C(C)C)C2=CC=CC=C21
inchi: InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)
inchiKey: GIMHPAQOAAZSHS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:1)-[#6](=[#8])-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:1)-[#6](=[#8])-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=[#8])-[#7]
smiles_kekule: CCCCCN1N=C(C(=O)NC(C(N)=O)C(C)C)C2=CC=CC=C21
inchi: InChI=1S/C18H26N4O2/c1-4-5-8-11-22-14-10-7-6-9-13(14)16(21-22)18(24)20-15(12(2)3)17(19)23/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3,(H2,19,23)(H,20,24)
inchiKey: GIMHPAQOAAZSHS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:1)-[#6](=[#8])-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#7]:1)-[#6](=[#8])-[#7]-[#6](-[#6](-[#6])-[#6])-[#6](=[#8])-[#7]
thj-2201: O=C(C1=CC=CC2=C1C=CC=C2)C3=NN(CCCCCF)C4=C3C=CC=C4
smiles_non_kekule: O=C(c1cccc2ccccc12)c1nn(CCCCCF)c2ccccc12
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=NN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2
inchiKey: DULWRYKFTVFPTL-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=NN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C23H21FN2O/c24-15-6-1-7-16-26-21-14-5-4-12-20(21)22(25-26)23(27)19-13-8-10-17-9-2-3-11-18(17)19/h2-5,8-14H,1,6-7,15-16H2
inchiKey: DULWRYKFTVFPTL-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
mab-chminaca: O=C(NC(C(N)=O)C(C)(C)C)C1=NN(CC2CCCCC2)C3=C1C=CC=C3
smiles_non_kekule: CC(C)(C)C(NC(=O)c1nn(CC2CCCCC2)c2ccccc12)C(N)=O
smiles_kekule: CC(C)(C)C(NC(=O)C1=NN(CC2CCCCC2)C2=C1C=CC=C2)C(N)=O
inchi: InChI=1S/C21H30N4O2/c1-21(2,3)18(19(22)26)23-20(27)17-15-11-7-8-12-16(15)25(24-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H2,22,26)(H,23,27)
inchiKey: ZWCCSIUBHCZKOY-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7]-[#6](-[#6](-[#7])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6](-[#6](-[#7])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CC(C)(C)C(NC(=O)C1=NN(CC2CCCCC2)C2=C1C=CC=C2)C(N)=O
inchi: InChI=1S/C21H30N4O2/c1-21(2,3)18(19(22)26)23-20(27)17-15-11-7-8-12-16(15)25(24-17)13-14-9-5-4-6-10-14/h7-8,11-12,14,18H,4-6,9-10,13H2,1-3H3,(H2,22,26)(H,23,27)
inchiKey: ZWCCSIUBHCZKOY-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7]-[#6](-[#6](-[#7])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6](-[#6](-[#7])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
5f-mdmb-pinaca: COC(=O)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)(C)C
smiles_non_kekule: COC(=O)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)(C)C
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)
inchiKey: PWEKNGSNNAKWBL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C20H28FN3O3/c1-20(2,3)17(19(26)27-4)22-18(25)16-14-10-6-7-11-15(14)24(23-16)13-9-5-8-12-21/h6-7,10-11,17H,5,8-9,12-13H2,1-4H3,(H,22,25)
inchiKey: PWEKNGSNNAKWBL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
5f-amb: CC(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
smiles_non_kekule: COC(=O)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)C
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)
inchiKey: SAFXSUZMRLTBMM-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C19H26FN3O3/c1-13(2)16(19(25)26-3)21-18(24)17-14-9-5-6-10-15(14)23(22-17)12-8-4-7-11-20/h5-6,9-10,13,16H,4,7-8,11-12H2,1-3H3,(H,21,24)
inchiKey: SAFXSUZMRLTBMM-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
5f-apinaca: O=C(C1=NN(C2=C1C=CC=C2)CCCCCF)NC34CC5CC(C4)CC(C5)C3
smiles_non_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(CCCCCF)c2ccccc12
smiles_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)
inchiKey: UCMFSGVIEPXYIV-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#7]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#7]-[#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smarts_isomeric: [#8]=[#6](-[#6]1:[#7]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#7]-[#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smiles_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)
inchiKey: UCMFSGVIEPXYIV-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#7]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#7]-[#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
smarts_isomeric: [#8]=[#6](-[#6]1:[#7]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9])-[#7]-[#6]12-[#6]-[#6]3-[#6]-[#6](-[#6]-1)-[#6]-[#6](-[#6]-3)-[#6]-2
adb-fubinaca: CC(C)(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
smiles_non_kekule: CC(C)(C)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(N)=O
smiles_kekule: CC(C)(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)
inchiKey: ZSSGCSINPVBLQD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: CC(C)(C)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C21H23FN4O2/c1-21(2,3)18(19(23)27)24-20(28)17-15-6-4-5-7-16(15)26(25-17)12-13-8-10-14(22)11-9-13/h4-11,18H,12H2,1-3H3,(H2,23,27)(H,24,28)
inchiKey: ZSSGCSINPVBLQD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
mdmb-chmica: COC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c3ccccc13)C(C)(C)C
smiles_non_kekule: COC(=O)[C@@H](NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)(C)C
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C23H32N2O3/c1-23(2,3)20(22(27)28-4)24-21(26)18-15-25(14-16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h8-9,12-13,15-16,20H,5-7,10-11,14H2,1-4H3,(H,24,26)/t20-/m1/s1
inchiKey: SRJKCVHWIDFUBO-HXUWFJFHSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6H](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6@@H](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C23H32N2O3/c1-23(2,3)20(22(27)28-4)24-21(26)18-15-25(14-16-10-6-5-7-11-16)19-13-9-8-12-17(18)19/h8-9,12-13,15-16,20H,5-7,10-11,14H2,1-4H3,(H,24,26)/t20-/m1/s1
inchiKey: SRJKCVHWIDFUBO-HXUWFJFHSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6H](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6@@H](-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]2-[#6]-[#6]-[#6]-[#6]-[#6]-2):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](-[#6])(-[#6])-[#6]
mdmb-fubinaca: CC(C)(C)C(C(=O)OC)NC(=O)C1=NN(C2=CC=CC=C21)CC3=CC=C(C=C3)F
smiles_non_kekule: COC(=O)C(NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)(C)C
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)
inchiKey: RFCDVEHNYDVCMU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: COC(=O)C(NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)(C)C
inchi: InChI=1S/C22H24FN3O3/c1-22(2,3)19(21(28)29-4)24-20(27)18-16-7-5-6-8-17(16)26(25-18)13-14-9-11-15(23)12-10-14/h5-12,19H,13H2,1-4H3,(H,24,27)
inchiKey: RFCDVEHNYDVCMU-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
mmb-fubinaca: FC(C=C1)=CC=C1CN2N=C(C(N[C@H](C(OC)=O)C(C)C)=O)C3=CC=CC=C32
smiles_non_kekule: COC(=O)[C@@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2ccccc12)C(C)C
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)/t18-/m0/s1
inchiKey: FRFFLYJQPCIIQB-SFHVURJKSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#7]:[#6](-[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])-[#6])=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#7]:[#6](-[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])-[#6])=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C21H22FN3O3/c1-13(2)18(21(27)28-3)23-20(26)19-16-6-4-5-7-17(16)25(24-19)12-14-8-10-15(22)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,23,26)/t18-/m0/s1
inchiKey: FRFFLYJQPCIIQB-SFHVURJKSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#7]:[#6](-[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])-[#6])=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#7]:[#6](-[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])-[#6])=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
ethylone: CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
smiles_non_kekule: CCNC(C)C(=O)c1ccc2c(c1)OCO2
smiles_kekule: CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
inchiKey: MJEMIOXXNCZZFK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smiles_kekule: CCNC(C)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
inchiKey: MJEMIOXXNCZZFK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2
nm2201: FCCCCCN1C=C(C(OC2=C(C=CC=C3)C3=CC=C2)=O)C4=CC=CC=C41
smiles_non_kekule: O=C(Oc1cccc2ccccc12)c1cn(CCCCCF)c2ccccc12
smiles_kekule: O=C(OC1=CC=CC2=CC=CC=C12)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C24H22FNO2/c25-15-6-1-7-16-26-17-21(20-12-4-5-13-22(20)26)24(27)28-23-14-8-10-18-9-2-3-11-19(18)23/h2-5,8-14,17H,1,6-7,15-16H2
inchiKey: PRGFSQYZCKCBQO-UHFFFAOYSA-N
smarts: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#8]-[#6]2:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:2)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#8]-[#6]2:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:2)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: O=C(OC1=CC=CC2=CC=CC=C12)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C24H22FNO2/c25-15-6-1-7-16-26-17-21(20-12-4-5-13-22(20)26)24(27)28-23-14-8-10-18-9-2-3-11-19(18)23/h2-5,8-14,17H,1,6-7,15-16H2
inchiKey: PRGFSQYZCKCBQO-UHFFFAOYSA-N
smarts: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#8]-[#6]2:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:2)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#9]-[#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#8]-[#6]2:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:3:[#6]:[#6]:[#6]:2)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
5f-ab-pinaca: CC(C)C(C(=O)N)NC(=O)C1=NN(C2=CC=CC=C21)CCCCCF
smiles_non_kekule: CC(C)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(N)=O
smiles_kekule: CC(C)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)
inchiKey: WCBYXIBEPFZUBG-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smiles_kekule: CC(C)C(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C(N)=O
inchi: InChI=1S/C18H25FN4O2/c1-12(2)15(17(20)24)21-18(25)16-13-8-4-5-9-14(13)23(22-16)11-7-3-6-10-19/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3,(H2,20,24)(H,21,25)
inchiKey: WCBYXIBEPFZUBG-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#7])-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
4-cn-cumyl-butinaca: O=C(NC(C)(C)C1=CC=CC=C1)C2=NN(CCCCC#N)C3=C2C=CC=C3
smiles_non_kekule: CC(C)(NC(=O)c1nn(CCCCC#N)c2ccccc12)c1ccccc1
smiles_kekule: CC(C)(NC(=O)C1=NN(CCCCC#N)C2=C1C=CC=C2)C1=CC=CC=C1
inchi: InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27)
inchiKey: JGTSOWOPISVAHG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]#[#7]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]#[#7]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CC(C)(NC(=O)C1=NN(CCCCC#N)C2=C1C=CC=C2)C1=CC=CC=C1
inchi: InChI=1S/C22H24N4O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,16H2,1-2H3,(H,24,27)
inchiKey: JGTSOWOPISVAHG-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#7]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]#[#7]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]#[#7]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
mmb-chmica: CC(C)C(C(=O)OC)NC(=O)C1=CN(C2=CC=CC=C21)CC3CCCCC3
smiles_non_kekule: COC(=O)C(NC(=O)c1cn(CC2CCCCC2)c2ccccc12)C(C)C
smiles_kekule: COC(=O)C(NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)
inchiKey: ROWZIXRLVUOMCJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: COC(=O)C(NC(=O)C1=CN(CC2CCCCC2)C2=CC=CC=C12)C(C)C
inchi: InChI=1S/C22H30N2O3/c1-15(2)20(22(26)27-3)23-21(25)18-14-24(13-16-9-5-4-6-10-16)19-12-8-7-11-17(18)19/h7-8,11-12,14-16,20H,4-6,9-10,13H2,1-3H3,(H,23,25)
inchiKey: ROWZIXRLVUOMCJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6])-[#6](-[#6](=[#8])-[#8]-[#6])-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
5f-cumyl-p7aica: CC(C)(C1=CC=CC=C1)NC(=O)C2=CN(C3=C2C=CC=N3)CCCCCF
smiles_non_kekule: CC(C)(NC(=O)c1cn(CCCCCF)c2ncccc12)c1ccccc1
smiles_kekule: CC(C)(NC(=O)C1=CN(CCCCCF)C2=C1C=CC=N2)C1=CC=CC=C1
inchi: InChI=1S/C22H26FN3O/c1-22(2,17-10-5-3-6-11-17)25-21(27)19-16-26(15-8-4-7-13-23)20-18(19)12-9-14-24-20/h3,5-6,9-12,14,16H,4,7-8,13,15H2,1-2H3,(H,25,27)
inchiKey: MXJYOUMYJGNQEY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smiles_kekule: CC(C)(NC(=O)C1=CN(CCCCCF)C2=C1C=CC=N2)C1=CC=CC=C1
inchi: InChI=1S/C22H26FN3O/c1-22(2,17-10-5-3-6-11-17)25-21(27)19-16-26(15-8-4-7-13-23)20-18(19)12-9-14-24-20/h3,5-6,9-12,14,16H,4,7-8,13,15H2,1-2H3,(H,25,27)
inchiKey: MXJYOUMYJGNQEY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#7]:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
n-ethylpentylone: CCCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC
smiles_non_kekule: CCCC(NCC)C(=O)c1ccc2c(c1)OCO2
smiles_kekule: CCCC(NCC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C14H19NO3/c1-3-5-11(15-4-2)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11,15H,3-5,9H2,1-2H3
inchiKey: VERDHJIMZYXGIW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]-[#6]
smiles_kekule: CCCC(NCC)C(=O)C1=CC2=C(C=C1)OCO2
inchi: InChI=1S/C14H19NO3/c1-3-5-11(15-4-2)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11,15H,3-5,9H2,1-2H3
inchiKey: VERDHJIMZYXGIW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]2:[#6](:[#6]:[#6]:1)-[#8]-[#6]-[#8]-2)-[#7]-[#6]-[#6]
4f-mdmb-binaca: O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=NN(CCCCF)C2=C1C=CC=C2
smiles_non_kekule: COC(=O)[C@@H](NC(=O)c1nn(CCCCF)c2ccccc12)C(C)(C)C
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=NN(CCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26-4)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-7-11-20/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,21,24)/t16-/m1/s1
inchiKey: GZGKSDAMWRWYOZ-MRXNPFEDSA-N
smarts: [#8]=[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=NN(CCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C19H26FN3O3/c1-19(2,3)16(18(25)26-4)21-17(24)15-13-9-5-6-10-14(13)23(22-15)12-8-7-11-20/h5-6,9-10,16H,7-8,11-12H2,1-4H3,(H,21,24)/t16-/m1/s1
inchiKey: GZGKSDAMWRWYOZ-MRXNPFEDSA-N
smarts: [#8]=[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
para-methoxymethamphetamine: CC(CC1=CC=C(C=C1)OC)NC
smiles_non_kekule: CNC(C)Cc1ccc(OC)cc1
smiles_kekule: CNC(C)CC1=CC=C(OC)C=C1
inchi: InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
inchiKey: UGFMBZYKVQSQFX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]-[#6]
smiles_kekule: CNC(C)CC1=CC=C(OC)C=C1
inchi: InChI=1S/C11H17NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4-7,9,12H,8H2,1-3H3
inchiKey: UGFMBZYKVQSQFX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#7]-[#6]
gamma-hydroxybutyricacid: C(CC(=O)O)CO
smiles_non_kekule: O=C(O)CCCO
smiles_kekule: O=C(O)CCCO
inchi: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
inchiKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#8]
smarts_isomeric: [#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#8]
smiles_kekule: O=C(O)CCCO
inchi: InChI=1S/C4H8O3/c5-3-1-2-4(6)7/h5H,1-3H2,(H,6,7)
inchiKey: SJZRECIVHVDYJC-UHFFFAOYSA-N
smarts: [#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#8]
smarts_isomeric: [#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#8]
mecloqualone: CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl
smiles_non_kekule: Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl
smiles_kekule: CC1=NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1Cl
inchi: InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3
inchiKey: SFITWQDBYUMAPS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](=[#8]):[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](=[#8]):[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CC1=NC2=CC=CC=C2C(=O)N1C1=CC=CC=C1Cl
inchi: InChI=1S/C15H11ClN2O/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16/h2-9H,1H3
inchiKey: SFITWQDBYUMAPS-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](=[#8]):[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](=[#8]):[#7]:1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
methaqualone: CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
smiles_non_kekule: Cc1ccccc1-n1c(C)nc2ccccc2c1=O
smiles_kekule: CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O
inchi: InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
inchiKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1:[#6](:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1:[#6](:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#6]
smiles_kekule: CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O
inchi: InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3
inchiKey: JEYCTXHKTXCGPB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1:[#6](:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#7]1:[#6](:[#7]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6]:1=[#8])-[#6]
aminorex: C1C(OC(=N1)N)C2=CC=CC=C2
smiles_non_kekule: NC1=NCC(c2ccccc2)O1
smiles_kekule: NC1=NCC(C2=CC=CC=C2)O1
inchi: InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
inchiKey: SYAKTDIEAPMBAL-UHFFFAOYSA-N
smarts: [#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: NC1=NCC(C2=CC=CC=C2)O1
inchi: InChI=1S/C9H10N2O/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,10,11)
inchiKey: SYAKTDIEAPMBAL-UHFFFAOYSA-N
smarts: [#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
n-benzylpiperazine: C1CN(CCN1)CC2=CC=CC=C2
smiles_non_kekule: c1ccc(CN2CCNCC2)cc1
smiles_kekule: C1=CC=C(CN2CCNCC2)C=C1
inchi: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
inchiKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(CN2CCNCC2)C=C1
inchi: InChI=1S/C11H16N2/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13/h1-5,12H,6-10H2
inchiKey: IQXXEPZFOOTTBA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#7]-1)-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
cathinone: CC(C(=O)C1=CC=CC=C1)N
smiles_non_kekule: CC(N)C(=O)c1ccccc1
smiles_kekule: CC(N)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3
inchiKey: PUAQLLVFLMYYJJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smiles_kekule: CC(N)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C9H11NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,10H2,1H3
inchiKey: PUAQLLVFLMYYJJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
4,4′-dimethylaminorex: CC(N=C(N)O1)C1C2=CC=C(C)C=C2
smiles_non_kekule: Cc1ccc(C2OC(N)=NC2C)cc1
smiles_kekule: CC1=CC=C(C2OC(N)=NC2C)C=C1
inchi: InChI=1S/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)
inchiKey: NPILLHMQNMXXTL-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#7]=[#6](-[#7])-[#8]-[#6]-1-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#7]=[#6](-[#7])-[#8]-[#6]-1-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smiles_kekule: CC1=CC=C(C2OC(N)=NC2C)C=C1
inchi: InChI=1S/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)
inchiKey: NPILLHMQNMXXTL-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#7]=[#6](-[#7])-[#8]-[#6]-1-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#7]=[#6](-[#7])-[#8]-[#6]-1-[#6]1:[#6]:[#6]:[#6](-[#6]):[#6]:[#6]:1
fenethylline: CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
smiles_non_kekule: CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C
smiles_kekule: CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C
inchi: InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
inchiKey: NMCHYWGKBADVMK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](:[#6](=[#8]):[#7]:2-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](:[#6](=[#8]):[#7]:2-[#6])-[#6]
smiles_kekule: CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C
inchi: InChI=1S/C18H23N5O2/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2/h4-8,12-13,19H,9-11H2,1-3H3
inchiKey: NMCHYWGKBADVMK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](:[#6](=[#8]):[#7]:2-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#7]1:[#6]:[#7]:[#6]2:[#6]:1:[#6](=[#8]):[#7](:[#6](=[#8]):[#7]:2-[#6])-[#6]
methcathinone: CC(C(=O)C1=CC=CC=C1)NC
smiles_non_kekule: CNC(C)C(=O)c1ccccc1
smiles_kekule: CNC(C)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
inchiKey: LPLLVINFLBSFRP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smiles_kekule: CNC(C)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C10H13NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,11H,1-2H3
inchiKey: LPLLVINFLBSFRP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
(±)cis-4-methylaminorex: CC1C(OC(=N1)N)C2=CC=CC=C2
smiles_non_kekule: CC1N=C(N)OC1c1ccccc1
smiles_kekule: CC1N=C(N)OC1C1=CC=CC=C1
inchi: InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)
inchiKey: LJQBMYDFWFGESC-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1N=C(N)OC1C1=CC=CC=C1
inchi: InChI=1S/C10H12N2O/c1-7-9(13-10(11)12-7)8-5-3-2-4-6-8/h2-7,9H,1H3,(H2,11,12)
inchiKey: LJQBMYDFWFGESC-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6](=[#7]-1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
n-ethylamphetamine: CC(NCC)CC1=CC=CC=C1
smiles_non_kekule: CCNC(C)Cc1ccccc1
smiles_kekule: CCNC(C)CC1=CC=CC=C1
inchi: InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
inchiKey: YAGBSNMZQKEFCO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7]-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#7]-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCNC(C)CC1=CC=CC=C1
inchi: InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3
inchiKey: YAGBSNMZQKEFCO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#7]-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#7]-[#6]-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
n,n-dimethylamphetamine: CC(CC1=CC=CC=C1)N(C)C
smiles_non_kekule: CC(Cc1ccccc1)N(C)C
smiles_kekule: CC(CC1=CC=CC=C1)N(C)C
inchi: InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
inchiKey: OBDSVYOSYSKVMX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smiles_kekule: CC(CC1=CC=CC=C1)N(C)C
inchi: InChI=1S/C11H17N/c1-10(12(2)3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3
inchiKey: OBDSVYOSYSKVMX-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
cp-47,479: CCCCCCC(C)(C)c1ccc(c(c1)O)[C@H]2CCC[C@H](C2)O
smiles_non_kekule: CCCCCCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1
smiles_kekule: CCCCCCC(C)(C)C1=CC=C([C@H]2CCC[C@@H](O)C2)C(O)=C1
inchi: InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m0/s1
inchiKey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#6H]1-[#6]-[#6]-[#6]-[#6H](-[#6]-1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#6@H]1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#8]
smiles_kekule: CCCCCCC(C)(C)C1=CC=C([C@H]2CCC[C@@H](O)C2)C(O)=C1
inchi: InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m0/s1
inchiKey: ZWWRREXSUJTKNN-FUHWJXTLSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#6H]1-[#6]-[#6]-[#6]-[#6H](-[#6]-1)-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#8])-[#6@H]1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#8]
cannabicyclohexanol: CCCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O
smiles_non_kekule: CCCCCCCC(C)(C)c1ccc(C2CCCC(O)C2)c(O)c1
smiles_kekule: CCCCCCCC(C)(C)C1=CC(O)=C(C2CCCC(O)C2)C=C1
inchi: InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3
inchiKey: HNMJDLVMIUDJNH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8])-[#8]
smiles_kekule: CCCCCCCC(C)(C)C1=CC(O)=C(C2CCCC(O)C2)C=C1
inchi: InChI=1S/C22H36O2/c1-4-5-6-7-8-14-22(2,3)18-12-13-20(21(24)16-18)17-10-9-11-19(23)15-17/h12-13,16-17,19,23-24H,4-11,14-15H2,1-3H3
inchiKey: HNMJDLVMIUDJNH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#6]1-[#6]-[#6]-[#6]-[#6](-[#6]-1)-[#8])-[#8]
jwh-018: CCCCCN1C=C(C(C2=CC=CC3=CC=CC=C32)=O)C4=CC=CC=C41
smiles_non_kekule: CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
inchiKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C24H23NO/c1-2-3-8-16-25-17-22(20-13-6-7-15-23(20)25)24(26)21-14-9-11-18-10-4-5-12-19(18)21/h4-7,9-15,17H,2-3,8,16H2,1H3
inchiKey: JDNLPKCAXICMBW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](-[#6](-[#6]2:[#6]:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6]:[#6]:[#6]:2:3)=[#8]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
jwh-073: CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43
smiles_non_kekule: CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
smiles_kekule: CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3
inchiKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: CCCCN1C=C(C(=O)C2=CC=CC3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3
inchiKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
jwh-019: c3cccc2c3cccc2C(=O)c1cn(CCCCCC)c4c1cccc4
smiles_non_kekule: CCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
smiles_kekule: CCCCCCN1C=C(C(=O)C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
inchi: InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3
inchiKey: PALJPGHWDUHUPO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: CCCCCCN1C=C(C(=O)C2=CC=CC3=C2C=CC=C3)C2=C1C=CC=C2
inchi: InChI=1S/C25H25NO/c1-2-3-4-9-17-26-18-23(21-14-7-8-16-24(21)26)25(27)22-15-10-12-19-11-5-6-13-20(19)22/h5-8,10-16,18H,2-4,9,17H2,1H3
inchiKey: PALJPGHWDUHUPO-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
jwh-200: O=C(C1=CC=CC2=C1C=CC=C2)C3=CN(C4=C3C=CC=C4)CCN5CCOCC5
smiles_non_kekule: O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=CN(CCN2CCOCC2)C2=C1C=CC=C2
inchi: InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2
inchiKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=CN(CCN2CCOCC2)C2=C1C=CC=C2
inchi: InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2
inchiKey: SZWYXJHTNGJPKU-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
jwh-250: COc2ccccc2CC(=O)c(c3ccccc13)cn1CCCCC
smiles_non_kekule: CCCCCn1cc(C(=O)Cc2ccccc2OC)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C21
inchi: InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
inchiKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6]-[#6]
smiles_kekule: CCCCCN1C=C(C(=O)CC2=CC=CC=C2OC)C2=CC=CC=C21
inchi: InChI=1S/C22H25NO2/c1-3-4-9-14-23-16-19(18-11-6-7-12-20(18)23)21(24)15-17-10-5-8-13-22(17)25-2/h5-8,10-13,16H,3-4,9,14-15H2,1-2H3
inchiKey: FFLSJIQJQKDDCM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1)-[#6]-[#6]-[#6]-[#6]-[#6]
jwh-081: CCCCCn3c1ccccc1c(c3)C(=O)c4c2ccccc2c(OC)cc4
smiles_non_kekule: CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3
inchiKey: UBMPKJKGUQDHRM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1)-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1)-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](-[#8]-[#6]):[#6]:[#6]:1
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(OC)C3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C25H25NO2/c1-3-4-9-16-26-17-22(19-11-7-8-13-23(19)26)25(27)21-14-15-24(28-2)20-12-6-5-10-18(20)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3
inchiKey: UBMPKJKGUQDHRM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1)-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](-[#8]-[#6]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](:[#6]:1)-[#6](=[#8])-[#6]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#6](-[#8]-[#6]):[#6]:[#6]:1
jwh-122: CCCCCn1cc(c2c1cccc2)C(=O)c3ccc(c4c3cccc4)C
smiles_non_kekule: CCCCCn1cc(C(=O)c2ccc(C)c3ccccc23)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(C)C3=C2C=CC=C3)C2=C1C=CC=C2
inchi: InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3
inchiKey: HUKJQMKQFWYIHS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(C)C3=C2C=CC=C3)C2=C1C=CC=C2
inchi: InChI=1S/C25H25NO/c1-3-4-9-16-26-17-23(21-12-7-8-13-24(21)26)25(27)22-15-14-18(2)19-10-5-6-11-20(19)22/h5-8,10-15,17H,3-4,9,16H2,1-2H3
inchiKey: HUKJQMKQFWYIHS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]
jwh-398: c14ccccc1n(CCCCC)cc4C(=O)c(cc3)c2ccccc2c3Cl
smiles_non_kekule: CCCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(Cl)C3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3
inchiKey: IUWBHGFOHXVVKV-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#17]
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#17]
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(Cl)C3=CC=CC=C23)C2=CC=CC=C21
inchi: InChI=1S/C24H22ClNO/c1-2-3-8-15-26-16-21(19-11-6-7-12-23(19)26)24(27)20-13-14-22(25)18-10-5-4-9-17(18)20/h4-7,9-14,16H,2-3,8,15H2,1H3
inchiKey: IUWBHGFOHXVVKV-UHFFFAOYSA-N
smarts: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#17]
smarts_isomeric: [#6]12:[#6]:[#6]:[#6]:[#6]:[#6]:1:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]:[#6]:2-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#17]
am-2201: O=C(C1=CN(CCCCCF)C2=C1C=CC=C2)C3=CC=CC4=C3C=CC=C4
smiles_non_kekule: O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2ccccc12
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=CN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
inchiKey: ALQFAGFPQCBPED-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: O=C(C1=CC=CC2=C1C=CC=C2)C1=CN(CCCCCF)C2=C1C=CC=C2
inchi: InChI=1S/C24H22FNO/c25-15-6-1-7-16-26-17-22(20-12-4-5-14-23(20)26)24(27)21-13-8-10-18-9-2-3-11-19(18)21/h2-5,8-14,17H,1,6-7,15-16H2
inchiKey: ALQFAGFPQCBPED-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]1:[#6]:[#6]:[#6]:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
am-694: Ic2ccccc2C(=O)c1cn(CCCCCF)c3ccccc13
smiles_non_kekule: O=C(c1ccccc1I)c1cn(CCCCCF)c2ccccc12
smiles_kekule: O=C(C1=CC=CC=C1I)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2
inchiKey: LFFIIZFINPPEMC-UHFFFAOYSA-N
smarts: [#53]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#53]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: O=C(C1=CC=CC=C1I)C1=CN(CCCCCF)C2=CC=CC=C12
inchi: InChI=1S/C20H19FINO/c21-12-6-1-7-13-23-14-17(15-8-3-5-11-19(15)23)20(24)16-9-2-4-10-18(16)22/h2-5,8-11,14H,1,6-7,12-13H2
inchiKey: LFFIIZFINPPEMC-UHFFFAOYSA-N
smarts: [#53]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#53]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
rcs-4: CCCCCn1cc(c2c1cccc2)C(=O)c3ccc(cc3)OC
smiles_non_kekule: CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(OC)C=C2)C2=C1C=CC=C2
inchi: InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3
inchiKey: OZCYJKDWRUIFFE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smiles_kekule: CCCCCN1C=C(C(=O)C2=CC=C(OC)C=C2)C2=C1C=CC=C2
inchi: InChI=1S/C21H23NO2/c1-3-4-7-14-22-15-19(18-8-5-6-9-20(18)22)21(23)16-10-12-17(24-2)13-11-16/h5-6,8-13,15H,3-4,7,14H2,1-2H3
inchiKey: OZCYJKDWRUIFFE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
rcs-8: COc1ccccc1CC(=O)c2cn(c3c2cccc3)CCC4CCCCC4
smiles_non_kekule: COc1ccccc1CC(=O)c1cn(CCC2CCCCC2)c2ccccc12
smiles_kekule: COC1=CC=CC=C1CC(=O)C1=CN(CCC2CCCCC2)C2=C1C=CC=C2
inchi: InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3
inchiKey: BSQFBMXCQIKYNI-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: COC1=CC=CC=C1CC(=O)C1=CN(CCC2CCCCC2)C2=C1C=CC=C2
inchi: InChI=1S/C25H29NO2/c1-28-25-14-8-5-11-20(25)17-24(27)22-18-26(23-13-7-6-12-21(22)23)16-15-19-9-3-2-4-10-19/h5-8,11-14,18-19H,2-4,9-10,15-17H2,1H3
inchiKey: BSQFBMXCQIKYNI-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
jwh-203: Clc2ccccc2CC(=O)c1cn(CCCCC)c3ccccc13
smiles_non_kekule: CCCCCn1cc(C(=O)Cc2ccccc2Cl)c2ccccc21
smiles_kekule: CCCCCN1C=C(C(=O)CC2=CC=CC=C2Cl)C2=CC=CC=C21
inchi: InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
inchiKey: YDINKDBAZJOSLV-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smiles_kekule: CCCCCN1C=C(C(=O)CC2=CC=CC=C2Cl)C2=CC=CC=C21
inchi: InChI=1S/C21H22ClNO/c1-2-3-8-13-23-15-18(17-10-5-7-12-20(17)23)21(24)14-16-9-4-6-11-19(16)22/h4-7,9-12,15H,2-3,8,13-14H2,1H3
inchiKey: YDINKDBAZJOSLV-UHFFFAOYSA-N
smarts: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
smarts_isomeric: [#17]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-[#6](=[#8])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]):[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2
5f-edmb-pinaca: CC(C)(C)C(NC(C1=NN(CCCCCF)C2=C1C=CC=C2)=O)C(OCC)=O
smiles_non_kekule: CCOC(=O)C(NC(=O)c1nn(CCCCCF)c2ccccc12)C(C)(C)C
smiles_kekule: CCOC(=O)C(NC(=O)C1=NN(CCCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C21H30FN3O3/c1-5-28-20(27)18(21(2,3)4)23-19(26)17-15-11-7-8-12-16(15)25(24-17)14-10-6-9-13-22/h7-8,11-12,18H,5-6,9-10,13-14H2,1-4H3,(H,23,26)
inchiKey: VDEACSPMBSUVRD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#7]-[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6](-[#8]-[#6]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#7]-[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6](-[#8]-[#6]-[#6])=[#8]
smiles_kekule: CCOC(=O)C(NC(=O)C1=NN(CCCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C21H30FN3O3/c1-5-28-20(27)18(21(2,3)4)23-19(26)17-15-11-7-8-12-16(15)25(24-17)14-10-6-9-13-22/h7-8,11-12,18H,5-6,9-10,13-14H2,1-4H3,(H,23,26)
inchiKey: VDEACSPMBSUVRD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#7]-[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6](-[#8]-[#6]-[#6])=[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#7]-[#6](-[#6]1:[#7]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)=[#8])-[#6](-[#8]-[#6]-[#6])=[#8]
5f-mdmb-pica: O=C(N[C@H](C(OC)=O)C(C)(C)C)C1=CN(CCCCCF)C2=C1C=CC=C2
smiles_non_kekule: COC(=O)[C@@H](NC(=O)c1cn(CCCCCF)c2ccccc12)C(C)(C)C
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=CN(CCCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1
inchiKey: CHSUEEBESACQDV-GOSISDBHSA-N
smarts: [#8]=[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smiles_kekule: COC(=O)[C@@H](NC(=O)C1=CN(CCCCCF)C2=C1C=CC=C2)C(C)(C)C
inchi: InChI=1S/C21H29FN2O3/c1-21(2,3)18(20(26)27-4)23-19(25)16-14-24(13-9-5-8-12-22)17-11-7-6-10-15(16)17/h6-7,10-11,14,18H,5,8-9,12-13H2,1-4H3,(H,23,25)/t18-/m1/s1
inchiKey: CHSUEEBESACQDV-GOSISDBHSA-N
smarts: [#8]=[#6](-[#7]-[#6H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
smarts_isomeric: [#8]=[#6](-[#7]-[#6@H](-[#6](-[#8]-[#6])=[#8])-[#6](-[#6])(-[#6])-[#6])-[#6]1:[#6]:[#7](-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]):[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2
fub-apinaca: C1C2CC3CC1CC(C2)(C3)NC(=O)C4=NN(C5=CC=CC=C54)CC6=CC=C(C=C6)F
smiles_non_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)c1nn(Cc2ccc(F)cc2)c2ccccc12
smiles_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12
inchi: InChI=1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)
inchiKey: MWBHSNBPUSKVDD-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smiles_kekule: O=C(NC12CC3CC(CC(C3)C1)C2)C1=NN(CC2=CC=C(F)C=C2)C2=CC=CC=C12
inchi: InChI=1S/C25H26FN3O/c26-20-7-5-16(6-8-20)15-29-22-4-2-1-3-21(22)23(28-29)24(30)27-25-12-17-9-18(13-25)11-19(10-17)14-25/h1-8,17-19H,9-15H2,(H,27,30)
inchiKey: MWBHSNBPUSKVDD-UHFFFAOYSA-N
smarts: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
smarts_isomeric: [#6]1-[#6]2-[#6]-[#6]3-[#6]-[#6]-1-[#6]-[#6](-[#6]-2)(-[#6]-3)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9]
5f-cumyl-pinaca: CC(C)(C1=CC=CC=C1)NC(=O)C2=NN(C3=CC=CC=C32)CCCCCF
smiles_non_kekule: CC(C)(NC(=O)c1nn(CCCCCF)c2ccccc12)c1ccccc1
smiles_kekule: CC(C)(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C1=CC=CC=C1
inchi: InChI=1S/C22H26FN3O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3,(H,24,27)
inchiKey: XSHGVIPHMOTDCS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smiles_kekule: CC(C)(NC(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C1=CC=CC=C1
inchi: InChI=1S/C22H26FN3O/c1-22(2,17-11-5-3-6-12-17)24-21(27)20-18-13-7-8-14-19(18)26(25-20)16-10-4-9-15-23/h3,5-8,11-14H,4,9-10,15-16H2,1-2H3,(H,24,27)
inchiKey: XSHGVIPHMOTDCS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#7]:[#7](:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:1:2)-[#6]-[#6]-[#6]-[#6]-[#6]-[#9]
fub-144: Fc1ccc(cc1)Cn1cc(c2c1cccc2)C(=O)C1C(C1(C)C)(C)C
smiles_non_kekule: CC1(C)C(C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)C1(C)C
smiles_kekule: CC1(C)C(C(=O)C2=CN(CC3=CC=C(F)C=C3)C3=C2C=CC=C3)C1(C)C
inchi: InChI=1S/C23H24FNO/c1-22(2)21(23(22,3)4)20(26)18-14-25(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,21H,13H2,1-4H3
inchiKey: UXOFEILQVZFLRH-UHFFFAOYSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smiles_kekule: CC1(C)C(C(=O)C2=CN(CC3=CC=C(F)C=C3)C3=C2C=CC=C3)C1(C)C
inchi: InChI=1S/C23H24FNO/c1-22(2)21(23(22,3)4)20(26)18-14-25(19-8-6-5-7-17(18)19)13-15-9-11-16(24)12-10-15/h5-12,14,21H,13H2,1-4H3
inchiKey: UXOFEILQVZFLRH-UHFFFAOYSA-N
smarts: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
smarts_isomeric: [#9]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#7]1:[#6]:[#6](:[#6]2:[#6]:1:[#6]:[#6]:[#6]:[#6]:2)-[#6](=[#8])-[#6]1-[#6](-[#6]-1(-[#6])-[#6])(-[#6])-[#6]
2-(ethylamino)-1-phenylhexan-1-one: CCCCC(C(=O)C1=CC=CC=C1)NCC
smiles_non_kekule: CCCCC(NCC)C(=O)c1ccccc1
smiles_kekule: CCCCC(NCC)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3
inchiKey: CWNKMHIETKEBCA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]
smiles_kekule: CCCCC(NCC)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3
inchiKey: CWNKMHIETKEBCA-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]
alpha-pyrrolidinohexiophenone: C1(=CC=CC=C1)C(C(CCCC)N2CCCC2)=O
smiles_non_kekule: CCCCC(C(=O)c1ccccc1)N1CCCC1
smiles_kekule: CCCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C16H23NO/c1-2-3-11-15(17-12-7-8-13-17)16(18)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3
inchiKey: KYIJLDDXQWBNGX-UHFFFAOYSA-N
smarts: [#6]1(:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#6]1(:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1)=[#8]
smiles_kekule: CCCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C16H23NO/c1-2-3-11-15(17-12-7-8-13-17)16(18)14-9-5-4-6-10-14/h4-6,9-10,15H,2-3,7-8,11-13H2,1H3
inchiKey: KYIJLDDXQWBNGX-UHFFFAOYSA-N
smarts: [#6]1(:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1)=[#8]
smarts_isomeric: [#6]1(:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1)=[#8]
4-meap: CC1=CC=C(C(C(CCC)NCC)=O)C=C1
smiles_non_kekule: CCCC(NCC)C(=O)c1ccc(C)cc1
smiles_kekule: CCCC(NCC)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,15H,4-6H2,1-3H3
inchiKey: IKIANZXWCBSIGA-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6])-[#7]-[#6]-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6])-[#7]-[#6]-[#6])=[#8]):[#6]:[#6]:1
smiles_kekule: CCCC(NCC)C(=O)C1=CC=C(C)C=C1
inchi: InChI=1S/C14H21NO/c1-4-6-13(15-5-2)14(16)12-9-7-11(3)8-10-12/h7-10,13,15H,4-6H2,1-3H3
inchiKey: IKIANZXWCBSIGA-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6])-[#7]-[#6]-[#6])=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6])-[#7]-[#6]-[#6])=[#8]):[#6]:[#6]:1
4′-methyl-alpha-pyrrolidinohexanophenone: CC1=CC=C(C(C(CCCC)N2CCCC2)=O)C=C1
smiles_non_kekule: CCCCC(C(=O)c1ccc(C)cc1)N1CCCC1
smiles_kekule: CCCCC(C(=O)C1=CC=C(C)C=C1)N1CCCC1
inchi: InChI=1S/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3
inchiKey: YOSQVMGMENUCDX-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]2-[#6]-[#6]-[#6]-[#6]-2)=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]2-[#6]-[#6]-[#6]-[#6]-2)=[#8]):[#6]:[#6]:1
smiles_kekule: CCCCC(C(=O)C1=CC=C(C)C=C1)N1CCCC1
inchi: InChI=1S/C17H25NO/c1-3-4-7-16(18-12-5-6-13-18)17(19)15-10-8-14(2)9-11-15/h8-11,16H,3-7,12-13H2,1-2H3
inchiKey: YOSQVMGMENUCDX-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]2-[#6]-[#6]-[#6]-[#6]-2)=[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](-[#6](-[#6](-[#6]-[#6]-[#6]-[#6])-[#7]2-[#6]-[#6]-[#6]-[#6]-2)=[#8]):[#6]:[#6]:1
1-phenyl-2-(pyrrolidin-1-yl)heptan-1-one: CCCCCC(C(=O)C1=CC=CC=C1)N2CCCC2
smiles_non_kekule: CCCCCC(C(=O)c1ccccc1)N1CCCC1
smiles_kekule: CCCCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
inchiKey: DLRWKNLMJAIFQB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCCCC(C(=O)C1=CC=CC=C1)N1CCCC1
inchi: InChI=1S/C17H25NO/c1-2-3-5-12-16(18-13-8-9-14-18)17(19)15-10-6-4-7-11-15/h4,6-7,10-11,16H,2-3,5,8-9,12-14H2,1H3
inchiKey: DLRWKNLMJAIFQB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-1
4′-chloro-alpha-pvp: CCCC(C(=O)C1=CC=C(C=C1)Cl)N2CCCC2
smiles_non_kekule: CCCC(C(=O)c1ccc(Cl)cc1)N1CCCC1
smiles_kekule: CCCC(C(=O)C1=CC=C(Cl)C=C1)N1CCCC1
inchi: InChI=1S/C15H20ClNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3
inchiKey: NIGBFBTVONRYQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCC(C(=O)C1=CC=C(Cl)C=C1)N1CCCC1
inchi: InChI=1S/C15H20ClNO/c1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h6-9,14H,2-5,10-11H2,1H3
inchiKey: NIGBFBTVONRYQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
brorphine: CC(C1=CC=C(Br)C=C1)N2CCC(N3C(NC4=C3C=CC=C4)=O)CC2
smiles_non_kekule: CC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
smiles_kekule: CC(C1=CC=C(Br)C=C1)N1CCC(N2C(=O)NC3=C2C=CC=C3)CC1
inchi: InChI=1S/C20H22BrN3O/c1-14(15-6-8-16(21)9-7-15)23-12-10-17(11-13-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-9,14,17H,10-13H2,1H3,(H,22,25)
inchiKey: CNOFBGYRMCBVLO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#7]2:[#6](:[#7H]:[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#7]2:[#6](:[#7H]:[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-[#6]-1
smiles_kekule: CC(C1=CC=C(Br)C=C1)N1CCC(N2C(=O)NC3=C2C=CC=C3)CC1
inchi: InChI=1S/C20H22BrN3O/c1-14(15-6-8-16(21)9-7-15)23-12-10-17(11-13-23)24-19-5-3-2-4-18(19)22-20(24)25/h2-9,14,17H,10-13H2,1H3,(H,22,25)
inchiKey: CNOFBGYRMCBVLO-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#7]2:[#6](:[#7H]:[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6](-[#6]1:[#6]:[#6]:[#6](-[#35]):[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6](-[#7]2:[#6](:[#7H]:[#6]3:[#6]:2:[#6]:[#6]:[#6]:[#6]:3)=[#8])-[#6]-[#6]-1
problem_type: 22/25 (loop 0/0)
[15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo
Problem Template: _problem_schedule_two
[15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo [15:23:45] WARNING: Omitted undefined stereo
Write structure of schedule two molecules.
Answer:
structure of schedule two molecules:
codeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
dihydroetorphine: CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O
ethylmorphine: CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1
etorphinehydrochloride: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl
granulated-opium: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
hydrocodone: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
hydromorphone: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
metopon: CC12C(=O)CCC3C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C
morphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
noroxymorphone: C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O
oripavine: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)O)O4)OC
oxycodone: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
oxymorphone: CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
thebaine: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
alfentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC
alphaprodine: CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2
anileridine: CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3
bezitramide: CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5
dextropropoxyphene: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
carfentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC
dihydrocodeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O
diphenoxylate: CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
fentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
isomethadone: CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
levo-alphacetylmethadol: CC[C@]([H])(C(C[C@@]([H])(C)N(C)C)(c1ccccc1)c2ccccc2)OC(=O)C
levomethorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
levorphanol: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
metazocine: CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O
methadone: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
methadone-intermediate: CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C
moramide-intermediate: O=C(O)C(c1ccccc1)(c2ccccc2)C(C)CN3CCOCC3
oliceridine: COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4
pethidine: O=C(C1(CCN(CC1)C)C2=CC=CC=C2)OCC
pethidine-intermediate-a: CN1CCC(CC1)(C#N)c2ccccc2
pethidine-intermediate-b: O=C(OCC)C2(c1ccccc1)CCNCC2
pethidine-intermediate-c: CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O
phenazocine: CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O
piminodine: CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3
racemethorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
racemorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
remifentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC
sufentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC
tapentadol: CCC(C1=CC(=CC=C1)O)C(C)CN(C)C
thiafentanil: COCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC
amphetamine: CC(CC1=CC=CC=C1)N
methamphetamine: CC(CC1=CC=CC=C1)NC
phenmetrazine: CC1C(OCCN1)C2=CC=CC=C2
methylphenidate: COC(=O)C(C1CCCCN1)C2=CC=CC=C2
lisdexamfetamine: CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N
amobarbital: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
glutethimide: CCC1(CCC(=O)NC1=O)C2=CC=CC=C2
pentobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
phencyclidine: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3
secobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
nabilone: CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O
dronabinol: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
phenylacetone: CC(=O)CC1=CC=CC=C1
1-phenylcyclohexylamine: C1CCC(CC1)(C2=CC=CC=C2)N
1-piperidinocyclohexanecarbonitrile: C1CCC(CC1)(C#N)N2CCCCC2
4-anilino-n-phenethylpiperidine: C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3
Solution:
structure of schedule two molecules:
codeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
smiles_non_kekule: COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: OROGSEYTTFOCAN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: COC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3
inchiKey: OROGSEYTTFOCAN-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
dihydroetorphine: CCCC(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O
smiles_non_kekule: CCCC(C)(O)C1CC23CCC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5
smiles_kekule: CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513
inchi: InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3
inchiKey: BRTSNYPDACNMIP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smiles_kekule: CCCC(C)(O)C1CC23CCC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513
inchi: InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3
inchiKey: BRTSNYPDACNMIP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8]
ethylmorphine: CCOC1=C2C3=C(CC4C5C3(CCN4C)C(O2)C(C=C5)O)C=C1
smiles_non_kekule: CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
smiles_kekule: CCOC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3
inchiKey: OGDVEMNWJVYAJL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6]-[#6]4-[#6]5-[#6]-3(-[#6]-[#6]-[#7]-4-[#6])-[#6](-[#8]-2)-[#6](-[#6]=[#6]-5)-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6]-[#6]4-[#6]5-[#6]-3(-[#6]-[#6]-[#7]-4-[#6])-[#6](-[#8]-2)-[#6](-[#6]=[#6]-5)-[#8]):[#6]:[#6]:1
smiles_kekule: CCOC1=C2OC3C(O)C=CC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C19H23NO3/c1-3-22-15-7-4-11-10-13-12-5-6-14(21)18-19(12,8-9-20(13)2)16(11)17(15)23-18/h4-7,12-14,18,21H,3,8-10H2,1-2H3
inchiKey: OGDVEMNWJVYAJL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6]-[#6]4-[#6]5-[#6]-3(-[#6]-[#6]-[#7]-4-[#6])-[#6](-[#8]-2)-[#6](-[#6]=[#6]-5)-[#8]):[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6]1:[#6]2:[#6]3:[#6](-[#6]-[#6]4-[#6]5-[#6]-3(-[#6]-[#6]-[#7]-4-[#6])-[#6](-[#8]-2)-[#6](-[#6]=[#6]-5)-[#8]):[#6]:[#6]:1
etorphinehydrochloride: CCCC(C)(C1CC23C=CC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)C)OC)O.Cl
smiles_non_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1Oc4c(O)ccc5c4C12CCN(C)C3C5.Cl
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513.Cl
inchi: InChI=1S/C25H33NO4.ClH/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24;/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3;1H
inchiKey: JNHPUZURWFYYHW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8].[#17]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8].[#17]
smiles_kekule: CCCC(C)(O)C1CC23C=CC1(OC)C1OC4=C5C(=CC=C4O)CC2N(C)CCC513.Cl
inchi: InChI=1S/C25H33NO4.ClH/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24;/h6-7,9-10,17-18,21,27-28H,5,8,11-14H2,1-4H3;1H
inchiKey: JNHPUZURWFYYHW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8].[#17]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]=[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6])-[#8]-[#6])-[#8].[#17]
granulated-opium: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
hydrocodone: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4
smiles_non_kekule: COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314
smiles_kekule: COC1=C2OC3C(=O)CCC4C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3
inchiKey: LLPOLZWFYMWNKH-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smiles_kekule: COC1=C2OC3C(=O)CCC4C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-12,17H,4-5,7-9H2,1-2H3
inchiKey: LLPOLZWFYMWNKH-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
hydromorphone: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=O)CC4
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(=O)CCC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3
inchiKey: WVLOADHCBXTIJK-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(=O)CCC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2,4,10-11,16,19H,3,5-8H2,1H3
inchiKey: WVLOADHCBXTIJK-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](=[#8])-[#6]-[#6]-4
metopon: CC12C(=O)CCC3C14CCN(C3CC5=C4C(=C(C=C5)O)O2)C
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2(C)C(=O)CCC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2(C)C(=O)CCC3C1C5
inchi: InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3
inchiKey: NPZXCTIHHUUEEJ-UHFFFAOYSA-N
smarts: [#6]-[#6]12-[#6](=[#8])-[#6]-[#6]-[#6]3-[#6]-14-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]1:[#6]-4:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-2)-[#6]
smarts_isomeric: [#6]-[#6]12-[#6](=[#8])-[#6]-[#6]-[#6]3-[#6]-14-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]1:[#6]-4:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-2)-[#6]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2(C)C(=O)CCC3C1C5
inchi: InChI=1S/C18H21NO3/c1-17-14(21)6-4-11-12-9-10-3-5-13(20)16(22-17)15(10)18(11,17)7-8-19(12)2/h3,5,11-12,20H,4,6-9H2,1-2H3
inchiKey: NPZXCTIHHUUEEJ-UHFFFAOYSA-N
smarts: [#6]-[#6]12-[#6](=[#8])-[#6]-[#6]-[#6]3-[#6]-14-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]1:[#6]-4:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-2)-[#6]
smarts_isomeric: [#6]-[#6]12-[#6](=[#8])-[#6]-[#6]-[#6]3-[#6]-14-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]1:[#6]-4:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-2)-[#6]
morphine: CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
smiles_non_kekule: CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: CN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3
inchiKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
noroxymorphone: C1CC2(C3CC4=C5C2(CCN3)C(C1=O)OC5=C(C=C4)O)O
smiles_non_kekule: O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3)C1O5
smiles_kekule: O=C1CCC2(O)C3CC4=C5C(=C(O)C=C4)OC1C52CCN3
inchi: InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2
inchiKey: HLMSIZPQBSYUNL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-[#6]-[#7]-3)-[#6](-[#6]-1=[#8])-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-[#6]-[#7]-3)-[#6](-[#6]-1=[#8])-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smiles_kekule: O=C1CCC2(O)C3CC4=C5C(=C(O)C=C4)OC1C52CCN3
inchi: InChI=1S/C16H17NO4/c18-9-2-1-8-7-11-16(20)4-3-10(19)14-15(16,5-6-17-11)12(8)13(9)21-14/h1-2,11,14,17-18,20H,3-7H2
inchiKey: HLMSIZPQBSYUNL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-[#6]-[#7]-3)-[#6](-[#6]-1=[#8])-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6]5-[#6]-2(-[#6]-[#6]-[#7]-3)-[#6](-[#6]-1=[#8])-[#8]-[#6]:5:[#6](:[#6]:[#6]:4)-[#8])-[#8]
oripavine: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)O)O4)OC
smiles_non_kekule: COC1=CC=C2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5
smiles_kekule: COC1=CC=C2C3CC4=C5C(=C(O)C=C4)OC1C25CCN3C
inchi: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3
inchiKey: ZKLXUUYLEHCAMF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8]-[#6]
smiles_kekule: COC1=CC=C2C3CC4=C5C(=C(O)C=C4)OC1C25CCN3C
inchi: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3
inchiKey: ZKLXUUYLEHCAMF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-4)-[#8]-[#6]
oxycodone: CN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O
smiles_non_kekule: COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314
smiles_kekule: COC1=C2OC3C(=O)CCC4(O)C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
inchiKey: BRUQQQPBMZOVGD-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#8])-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#8])-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]
smiles_kekule: COC1=C2OC3C(=O)CCC4(O)C5CC(=C2C34CCN5C)C=C1
inchi: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3
inchiKey: BRUQQQPBMZOVGD-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#8])-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#8])-[#6]-[#6]-[#6]-2(-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]
oxymorphone: CN1CC[C@]23[C@H]4OC5=C(O)C=CC(C[C@@H]1[C@]2(O)CCC4=O)=C35
smiles_non_kekule: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
smiles_kekule: CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
inchi: InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
inchiKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6H]4-[#8]-[#6]5:[#6](-[#8]):[#6]:[#6]:[#6](-[#6]-[#6H]-1-[#6]-2(-[#8])-[#6]-[#6]-[#6]-4=[#8]):[#6]:5-3
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6@]23-[#6@H]4-[#8]-[#6]5:[#6](-[#8]):[#6]:[#6]:[#6](-[#6]-[#6@@H]-1-[#6@]-2(-[#8])-[#6]-[#6]-[#6]-4=[#8]):[#6]:5-3
smiles_kekule: CN1CC[C@]23C4=C5C=CC(O)=C4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
inchi: InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
inchiKey: UQCNKQCJZOAFTQ-ISWURRPUSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6H]4-[#8]-[#6]5:[#6](-[#8]):[#6]:[#6]:[#6](-[#6]-[#6H]-1-[#6]-2(-[#8])-[#6]-[#6]-[#6]-4=[#8]):[#6]:5-3
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6@]23-[#6@H]4-[#8]-[#6]5:[#6](-[#8]):[#6]:[#6]:[#6](-[#6]-[#6@@H]-1-[#6@]-2(-[#8])-[#6]-[#6]-[#6]-4=[#8]):[#6]:5-3
thebaine: CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)OC)O4)OC
smiles_non_kekule: COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5
smiles_kekule: COC1=CC=C2C3CC4=C5C(=C(OC)C=C4)OC1C25CCN3C
inchi: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
inchiKey: FQXXSQDCDRQNQE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]-[#6]
smiles_kekule: COC1=CC=C2C3CC4=C5C(=C(OC)C=C4)OC1C25CCN3C
inchi: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3
inchiKey: FQXXSQDCDRQNQE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6](=[#6]-[#6]=[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-4)-[#8]-[#6]
alfentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCN3C(=O)N(N=N3)CC)COC
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCN2N=NN(CC)C2=O)CC1
inchi: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
inchiKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1:[#6](=[#8]):[#7](:[#7]:[#7]:1)-[#6]-[#6])-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1:[#6](=[#8]):[#7](:[#7]:[#7]:1)-[#6]-[#6])-[#6]-[#8]-[#6]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCN2N=NN(CC)C2=O)CC1
inchi: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
inchiKey: IDBPHNDTYPBSNI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1:[#6](=[#8]):[#7](:[#7]:[#7]:1)-[#6]-[#6])-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#7]1:[#6](=[#8]):[#7](:[#7]:[#7]:1)-[#6]-[#6])-[#6]-[#8]-[#6]
alphaprodine: CCC(=O)OC1(CCN(CC1C)C)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)OC1(c2ccccc2)CCN(C)CC1C
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1C
inchi: InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
inchiKey: UVAZQQHAVMNMHE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)OC1(C2=CC=CC=C2)CCN(C)CC1C
inchi: InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
inchiKey: UVAZQQHAVMNMHE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
anileridine: CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N)C=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
inchiKey: LKYQLAWMNBFNJT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC2=CC=C(N)C=C2)CC1
inchi: InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3
inchiKey: LKYQLAWMNBFNJT-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
bezitramide: CCC(=O)N1C2=CC=CC=C2N(C1=O)C3CCN(CC3)CCC(C#N)(C4=CC=CC=C4)C5=CC=CC=C5
smiles_non_kekule: CCC(=O)n1c(=O)n(C2CCN(CCC(C#N)(c3ccccc3)c3ccccc3)CC2)c2ccccc21
smiles_kekule: CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21
inchi: InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
inchiKey: FLKWNFFCSSJANB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N1C(=O)N(C2CCN(CCC(C#N)(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C2=CC=CC=C21
inchi: InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
inchiKey: FLKWNFFCSSJANB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7]1:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7](:[#6]:1=[#8])-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
dextropropoxyphene: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
smiles_non_kekule: CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
smiles_kekule: CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
inchiKey: XLMALTXPSGQGBX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
inchiKey: XLMALTXPSGQGBX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
carfentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CC=C3)C(=O)OC
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
inchiKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
inchiKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]-[#6]
dihydrocodeine: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O
smiles_non_kekule: COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341
smiles_kekule: COC1=C2OC3C(O)CCC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
inchiKey: RBOXVHNMENFORY-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smiles_kekule: COC1=C2OC3C(O)CCC4C5CC(=C2C43CCN5C)C=C1
inchi: InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3
inchiKey: RBOXVHNMENFORY-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#8]-[#6]-3-[#6](-[#6]-[#6]-4)-[#8]
diphenoxylate: CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1
inchi: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
inchiKey: HYPPXZBJBPSRLK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCC(C#N)(C2=CC=CC=C2)C2=CC=CC=C2)CC1
inchi: InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
inchiKey: HYPPXZBJBPSRLK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
fentanyl: CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
inchiKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCN(CCC2=CC=CC=C2)CC1
inchi: InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3
inchiKey: PJMPHNIQZUBGLI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
isomethadone: CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
smiles_non_kekule: CCC(=O)C(c1ccccc1)(c1ccccc1)C(C)CN(C)C
smiles_kekule: CCC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
inchiKey: IFKPLJWIEQBPGG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
inchiKey: IFKPLJWIEQBPGG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
levo-alphacetylmethadol: CC[C@]([H])(C(C[C@@]([H])(C)N(C)C)(c1ccccc1)c2ccccc2)OC(=O)C
smiles_non_kekule: CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
inchiKey: XBMIVRRWGCYBTQ-XMSQKQJNSA-N
smarts: [#6]-[#6]-[#6H](-[#6](-[#6]-[#6H](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6@H](-[#6](-[#6]-[#6@@H](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smiles_kekule: CC[C@@H](OC(C)=O)C(C[C@@H](C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C23H31NO2/c1-6-22(26-19(3)25)23(17-18(2)24(4)5,20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-16,18,22H,6,17H2,1-5H3/t18-,22-/m1/s1
inchiKey: XBMIVRRWGCYBTQ-XMSQKQJNSA-N
smarts: [#6]-[#6]-[#6H](-[#6](-[#6]-[#6H](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#6@H](-[#6](-[#6]-[#6@@H](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6](=[#8])-[#6]
levomethorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
smiles_non_kekule: COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
smiles_kekule: COC1=CC2=C(C=C1)CC1C3CCCCC23CCN1C
inchi: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
inchiKey: MKXZASYAUGDDCJ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smiles_kekule: COC1=CC2=C(C=C1)CC1C3CCCCC23CCN1C
inchi: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
inchiKey: MKXZASYAUGDDCJ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
levorphanol: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
smiles_non_kekule: CN1CCC23CCCCC2C1Cc1ccc(O)cc13
smiles_kekule: CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1
inchi: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
inchiKey: JAQUASYNZVUNQP-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1
inchi: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
inchiKey: JAQUASYNZVUNQP-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
metazocine: CC1C2CC3=C(C1(CCN2C)C)C=C(C=C3)O
smiles_non_kekule: CC1C2Cc3ccc(O)cc3C1(C)CCN2C
smiles_kekule: CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2C
inchi: InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3
inchiKey: YGSVZRIZCHZUHB-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smiles_kekule: CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2C
inchi: InChI=1S/C15H21NO/c1-10-14-8-11-4-5-12(17)9-13(11)15(10,2)6-7-16(14)3/h4-5,9-10,14,17H,6-8H2,1-3H3
inchiKey: YGSVZRIZCHZUHB-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
methadone: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
smiles_kekule: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
inchiKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
inchiKey: USSIQXCVUWKGNF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#6](-[#6]-[#6](-[#6])-[#7](-[#6])-[#6])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
methadone-intermediate: CC(CC(C#N)(C1=CC=CC=C1)C2=CC=CC=C2)N(C)C
smiles_non_kekule: CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C
smiles_kekule: CC(CC(C#N)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C
inchi: InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3
inchiKey: GJJQIGFCGLPOQK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smiles_kekule: CC(CC(C#N)(C1=CC=CC=C1)C1=CC=CC=C1)N(C)C
inchi: InChI=1S/C19H22N2/c1-16(21(2)3)14-19(15-20,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,16H,14H2,1-3H3
inchiKey: GJJQIGFCGLPOQK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6](-[#6]#[#7])(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]
moramide-intermediate: O=C(O)C(c1ccccc1)(c2ccccc2)C(C)CN3CCOCC3
smiles_non_kekule: CC(CN1CCOCC1)C(C(=O)O)(c1ccccc1)c1ccccc1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H25NO3/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,23,24)
inchiKey: AWLNVHVUYACOMZ-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smiles_kekule: CC(CN1CCOCC1)C(C(=O)O)(C1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C21H25NO3/c1-17(16-22-12-14-25-15-13-22)21(20(23)24,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3,(H,23,24)
inchiKey: AWLNVHVUYACOMZ-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#8])-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7]1-[#6]-[#6]-[#8]-[#6]-[#6]-1
oliceridine: COC1=C(SC=C1)CNCCC2(CCOC3(C2)CCCC3)C4=CC=CC=N4
smiles_non_kekule: COc1ccsc1CNCCC1(c2ccccn2)CCOC2(CCCC2)C1
smiles_kekule: COC1=C(CNCCC2(C3=CC=CC=N3)CCOC3(CCCC3)C2)SC=C1
inchi: InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
inchiKey: DMNOVGJWPASQDL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6](:[#16]:[#6]:[#6]:1)-[#6]-[#7]-[#6]-[#6]-[#6]1(-[#6]-[#6]-[#8]-[#6]2(-[#6]-1)-[#6]-[#6]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](:[#16]:[#6]:[#6]:1)-[#6]-[#7]-[#6]-[#6]-[#6]1(-[#6]-[#6]-[#8]-[#6]2(-[#6]-1)-[#6]-[#6]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: COC1=C(CNCCC2(C3=CC=CC=N3)CCOC3(CCCC3)C2)SC=C1
inchi: InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-13-10-21(20-6-2-5-12-24-20)11-14-26-22(17-21)8-3-4-9-22/h2,5-7,12,15,23H,3-4,8-11,13-14,16-17H2,1H3
inchiKey: DMNOVGJWPASQDL-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]1:[#6](:[#16]:[#6]:[#6]:1)-[#6]-[#7]-[#6]-[#6]-[#6]1(-[#6]-[#6]-[#8]-[#6]2(-[#6]-1)-[#6]-[#6]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#8]-[#6]1:[#6](:[#16]:[#6]:[#6]:1)-[#6]-[#7]-[#6]-[#6]-[#6]1(-[#6]-[#6]-[#8]-[#6]2(-[#6]-1)-[#6]-[#6]-[#6]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
pethidine: O=C(C1(CCN(CC1)C)C2=CC=CC=C2)OCC
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(C)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
inchiKey: XADCESSVHJOZHK-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(C)CC1
inchi: InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3
inchiKey: XADCESSVHJOZHK-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]
smarts_isomeric: [#8]=[#6](-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]-[#6]-[#6]
pethidine-intermediate-a: CN1CCC(CC1)(C#N)c2ccccc2
smiles_non_kekule: CN1CCC(C#N)(c2ccccc2)CC1
smiles_kekule: CN1CCC(C#N)(C2=CC=CC=C2)CC1
inchi: InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
inchiKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1CCC(C#N)(C2=CC=CC=C2)CC1
inchi: InChI=1S/C13H16N2/c1-15-9-7-13(11-14,8-10-15)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
inchiKey: ZLFQTZYFXYOGLS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pethidine-intermediate-b: O=C(OCC)C2(c1ccccc1)CCNCC2
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCNCC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCNCC1
inchi: InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
inchiKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]-[#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#8]-[#6]-[#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]-[#6]-[#6]-1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCNCC1
inchi: InChI=1S/C14H19NO2/c1-2-17-13(16)14(8-10-15-11-9-14)12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
inchiKey: QKHMFBKXTNQCTM-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]-[#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]-[#6]-[#6]-1
smarts_isomeric: [#8]=[#6](-[#8]-[#6]-[#6])-[#6]1(-[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2)-[#6]-[#6]-[#7]-[#6]-[#6]-1
pethidine-intermediate-c: CN1CCC(CC1)(C2=CC=CC=C2)C(=O)O
smiles_non_kekule: CN1CCC(C(=O)O)(c2ccccc2)CC1
smiles_kekule: CN1CCC(C(=O)O)(C2=CC=CC=C2)CC1
inchi: InChI=1S/C13H17NO2/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
inchiKey: KHUPPYUUMRDAAX-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]
smiles_kekule: CN1CCC(C(=O)O)(C2=CC=CC=C2)CC1
inchi: InChI=1S/C13H17NO2/c1-14-9-7-13(8-10-14,12(15)16)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)
inchiKey: KHUPPYUUMRDAAX-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](=[#8])-[#8]
phenazocine: CC1C2CC3=C(C1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O
smiles_non_kekule: CC1C2Cc3ccc(O)cc3C1(C)CCN2CCc1ccccc1
smiles_kekule: CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CCC1=CC=CC=C1
inchi: InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
inchiKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smiles_kekule: CC1C2CC3=C(C=C(O)C=C3)C1(C)CCN2CCC1=CC=CC=C1
inchi: InChI=1S/C22H27NO/c1-16-21-14-18-8-9-19(24)15-20(18)22(16,2)11-13-23(21)12-10-17-6-4-3-5-7-17/h3-9,15-16,21,24H,10-14H2,1-2H3
inchiKey: ZQHYKVKNPWDQSL-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
piminodine: CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3
smiles_non_kekule: CCOC(=O)C1(c2ccccc2)CCN(CCCNc2ccccc2)CC1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCCNC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3
inchiKey: PXXKIYPSXYFATG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCOC(=O)C1(C2=CC=CC=C2)CCN(CCCNC2=CC=CC=C2)CC1
inchi: InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3
inchiKey: PXXKIYPSXYFATG-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
racemethorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)OC
smiles_non_kekule: COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3
smiles_kekule: COC1=CC2=C(C=C1)CC1C3CCCCC23CCN1C
inchi: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
inchiKey: MKXZASYAUGDDCJ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smiles_kekule: COC1=CC2=C(C=C1)CC1C3CCCCC23CCN1C
inchi: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
inchiKey: MKXZASYAUGDDCJ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]-[#6]
racemorphan: CN1CCC23CCCCC2C1CC4=C3C=C(C=C4)O
smiles_non_kekule: CN1CCC23CCCCC2C1Cc1ccc(O)cc13
smiles_kekule: CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1
inchi: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
inchiKey: JAQUASYNZVUNQP-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smiles_kekule: CN1CCC23CCCCC2C1CC1=C3C=C(O)C=C1
inchi: InChI=1S/C17H23NO/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17/h5-6,11,14,16,19H,2-4,7-10H2,1H3
inchiKey: JAQUASYNZVUNQP-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]-[#6]-[#6]-[#6]-[#6]-2-[#6]-1-[#6]-[#6]1:[#6]-3:[#6]:[#6](:[#6]:[#6]:1)-[#8]
remifentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
inchi: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
inchiKey: ZTVQQQVZCWLTDF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6](=[#8])-[#8]-[#6]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1
inchi: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
inchiKey: ZTVQQQVZCWLTDF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6](=[#8])-[#8]-[#6]
sufentanil: CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)COC
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
inchiKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]-[#8]-[#6]
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1(COC)CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
inchiKey: GGCSSNBKKAUURC-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6]-[#8]-[#6]
tapentadol: CCC(C1=CC(=CC=C1)O)C(C)CN(C)C
smiles_non_kekule: CCC(c1cccc(O)c1)C(C)CN(C)C
smiles_kekule: CCC(C1=CC(O)=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3
inchiKey: KWTWDQCKEHXFFR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCC(C1=CC(O)=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C14H23NO/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(16)9-12/h6-9,11,14,16H,5,10H2,1-4H3
inchiKey: KWTWDQCKEHXFFR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8])-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
thiafentanil: COCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC3=CC=CS3)C(=O)OC
smiles_non_kekule: COCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2cccs2)CC1
smiles_kekule: COCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C22H28N2O4S/c1-27-17-20(25)24(18-7-4-3-5-8-18)22(21(26)28-2)11-14-23(15-12-22)13-10-19-9-6-16-29-19/h3-9,16H,10-15,17H2,1-2H3
inchiKey: HFRKHTCPWUOGHM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6](=[#8])-[#8]-[#6]
smiles_kekule: COCC(=O)N(C1=CC=CC=C1)C1(C(=O)OC)CCN(CCC2=CC=CS2)CC1
inchi: InChI=1S/C22H28N2O4S/c1-27-17-20(25)24(18-7-4-3-5-8-18)22(21(26)28-2)11-14-23(15-12-22)13-10-19-9-6-16-29-19/h3-9,16H,10-15,17H2,1-2H3
inchiKey: HFRKHTCPWUOGHM-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6](=[#8])-[#8]-[#6]
smarts_isomeric: [#6]-[#8]-[#6]-[#6](=[#8])-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1(-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#16]:1)-[#6](=[#8])-[#8]-[#6]
amphetamine: CC(CC1=CC=CC=C1)N
smiles_non_kekule: CC(N)Cc1ccccc1
smiles_kekule: CC(N)CC1=CC=CC=C1
inchi: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
inchiKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smiles_kekule: CC(N)CC1=CC=CC=C1
inchi: InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
inchiKey: KWTSXDURSIMDCE-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
methamphetamine: CC(CC1=CC=CC=C1)NC
smiles_non_kekule: CNC(C)Cc1ccccc1
smiles_kekule: CNC(C)CC1=CC=CC=C1
inchi: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
inchiKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smiles_kekule: CNC(C)CC1=CC=CC=C1
inchi: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
inchiKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]
phenmetrazine: CC1C(OCCN1)C2=CC=CC=C2
smiles_non_kekule: CC1NCCOC1c1ccccc1
smiles_kekule: CC1NCCOC1C1=CC=CC=C1
inchi: InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
inchiKey: OOBHFESNSZDWIU-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1NCCOC1C1=CC=CC=C1
inchi: InChI=1S/C11H15NO/c1-9-11(13-8-7-12-9)10-5-3-2-4-6-10/h2-6,9,11-12H,7-8H2,1H3
inchiKey: OOBHFESNSZDWIU-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
methylphenidate: COC(=O)C(C1CCCCN1)C2=CC=CC=C2
smiles_non_kekule: COC(=O)C(c1ccccc1)C1CCCCN1
smiles_kekule: COC(=O)C(C1=CC=CC=C1)C1CCCCN1
inchi: InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
inchiKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COC(=O)C(C1=CC=CC=C1)C1CCCCN1
inchi: InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
inchiKey: DUGOZIWVEXMGBE-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
lisdexamfetamine: CC(CC1=CC=CC=C1)NC(=O)C(CCCCN)N
smiles_non_kekule: CC(Cc1ccccc1)NC(=O)C(N)CCCCN
smiles_kekule: CC(CC1=CC=CC=C1)NC(=O)C(N)CCCCN
inchi: InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)
inchiKey: VOBHXZCDAVEXEY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]
smiles_kekule: CC(CC1=CC=CC=C1)NC(=O)C(N)CCCCN
inchi: InChI=1S/C15H25N3O/c1-12(11-13-7-3-2-4-8-13)18-15(19)14(17)9-5-6-10-16/h2-4,7-8,12,14H,5-6,9-11,16-17H2,1H3,(H,18,19)
inchiKey: VOBHXZCDAVEXEY-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]
amobarbital: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
smiles_non_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
smiles_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: VIROVYVQCGLCII-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: VIROVYVQCGLCII-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
glutethimide: CCC1(CCC(=O)NC1=O)C2=CC=CC=C2
smiles_non_kekule: CCC1(c2ccccc2)CCC(=O)NC1=O
smiles_kekule: CCC1(C2=CC=CC=C2)CCC(=O)NC1=O
inchi: InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)
inchiKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC1(C2=CC=CC=C2)CCC(=O)NC1=O
inchi: InChI=1S/C13H15NO2/c1-2-13(10-6-4-3-5-7-10)9-8-11(15)14-12(13)16/h3-7H,2,8-9H2,1H3,(H,14,15,16)
inchiKey: JMBQKKAJIKAWKF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6]-[#6]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pentobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
smiles_non_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
smiles_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smiles_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
phencyclidine: C1CCC(CC1)(C2=CC=CC=C2)N3CCCCC3
smiles_non_kekule: c1ccc(C2(N3CCCCC3)CCCCC2)cc1
smiles_kekule: C1=CC=C(C2(N3CCCCC3)CCCCC2)C=C1
inchi: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
inchiKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: C1=CC=C(C2(N3CCCCC3)CCCCC2)C=C1
inchi: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
inchiKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
secobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
smiles_non_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
smiles_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
inchiKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smiles_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
inchiKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
nabilone: CCCCCCC(C)(C)C1=CC(=C2C3CC(=O)CCC3C(OC2=C1)(C)C)O
smiles_non_kekule: CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
smiles_kekule: CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(=O)CC21
inchi: InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3
inchiKey: GECBBEABIDMGGL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smiles_kekule: CCCCCCC(C)(C)C1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(=O)CC21
inchi: InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3
inchiKey: GECBBEABIDMGGL-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#6])(-[#6])-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]-[#6](=[#8])-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#8]
dronabinol: CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
smiles_non_kekule: CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smiles_kekule: CCCCCC1=CC(O)=C2C(=C1)OC(C)(C)C1CCC(C)=CC21
inchi: InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3
inchiKey: CYQFCXCEBYINGO-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]-[#6]-[#6]1:[#6]:[#6](:[#6]2-[#6]3-[#6]=[#6](-[#6]-[#6]-[#6]-3-[#6](-[#8]-[#6]:2:[#6]:1)(-[#6])-[#6])-[#6])-[#8]
phenylacetone: CC(=O)CC1=CC=CC=C1
smiles_non_kekule: CC(=O)Cc1ccccc1
smiles_kekule: CC(=O)CC1=CC=CC=C1
inchi: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
inchiKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(=O)CC1=CC=CC=C1
inchi: InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
inchiKey: QCCDLTOVEPVEJK-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
1-phenylcyclohexylamine: C1CCC(CC1)(C2=CC=CC=C2)N
smiles_non_kekule: NC1(c2ccccc2)CCCCC1
smiles_kekule: NC1(C2=CC=CC=C2)CCCCC1
inchi: InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
inchiKey: RGZGRPPQZUQUCR-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smiles_kekule: NC1(C2=CC=CC=C2)CCCCC1
inchi: InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
inchiKey: RGZGRPPQZUQUCR-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
1-piperidinocyclohexanecarbonitrile: C1CCC(CC1)(C#N)N2CCCCC2
smiles_non_kekule: N#CC1(N2CCCCC2)CCCCC1
smiles_kekule: N#CC1(N2CCCCC2)CCCCC1
inchi: InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
inchiKey: WWSAYKJWUZJLRT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: N#CC1(N2CCCCC2)CCCCC1
inchi: InChI=1S/C12H20N2/c13-11-12(7-3-1-4-8-12)14-9-5-2-6-10-14/h1-10H2
inchiKey: WWSAYKJWUZJLRT-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)(-[#6]#[#7])-[#7]1-[#6]-[#6]-[#6]-[#6]-[#6]-1
4-anilino-n-phenethylpiperidine: C1CN(CCC1NC2=CC=CC=C2)CCC3=CC=CC=C3
smiles_non_kekule: c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1
smiles_kekule: C1=CC=C(CCN2CCC(NC3=CC=CC=C3)CC2)C=C1
inchi: InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
inchiKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C1=CC=C(CCN2CCC(NC3=CC=CC=C3)CC2)C=C1
inchi: InChI=1S/C19H24N2/c1-3-7-17(8-4-1)11-14-21-15-12-19(13-16-21)20-18-9-5-2-6-10-18/h1-10,19-20H,11-16H2
inchiKey: ZCMDXDQUYIWEKB-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#7](-[#6]-[#6]-[#6]-1-[#7]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
problem_type: 23/25 (loop 0/0)
[15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo [15:24:00] WARNING: Omitted undefined stereo
Problem Template: _problem_schedule_three
Write structure of schedule three molecules.
Answer:
structure of schedule three molecules:
norfentanyl: CCC(=O)N(C1CCNCC1)C2=CC=CC=C2
benzphetamine: CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2
chlorphentermine: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
clortermine: CC(C)(CC1=CC=CC=C1Cl)N
phendimetrazine: CC1C(OCCN1C)C2=CC=CC=C2
amobarbital: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
secobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
pentobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
chlorhexadol: CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O
embutramide: CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC
ketamine: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
lysergicacid: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O
lysergicacidamide: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N
methyprylon: CCC1(C(=O)C(CNC1=O)C)CC
perampanel: C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4
sulfondiethylmethane: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC
sulfonethylmethane: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
sulfonmethane: O=S(=O)(C(C)(C)S(=O)(=O)CC)CC
tiletamine: CCNC1(CCCCC1=O)C2=CC=CS2
nalorphine_9400: C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
flupyrazapon: CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C
buprenorphine: CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
Solution:
structure of schedule three molecules:
norfentanyl: CCC(=O)N(C1CCNCC1)C2=CC=CC=C2
smiles_non_kekule: CCC(=O)N(c1ccccc1)C1CCNCC1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCNCC1
inchi: InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
inchiKey: PMCBDBWCQQBSRJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC(=O)N(C1=CC=CC=C1)C1CCNCC1
inchi: InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3
inchiKey: PMCBDBWCQQBSRJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#7](-[#6]1-[#6]-[#6]-[#7]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
benzphetamine: CC(CC1=CC=CC=C1)N(C)CC2=CC=CC=C2
smiles_non_kekule: CC(Cc1ccccc1)N(C)Cc1ccccc1
smiles_kekule: CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
inchi: InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
inchiKey: YXKTVDFXDRQTKV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC(CC1=CC=CC=C1)N(C)CC1=CC=CC=C1
inchi: InChI=1S/C17H21N/c1-15(13-16-9-5-3-6-10-16)18(2)14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
inchiKey: YXKTVDFXDRQTKV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7](-[#6])-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
chlorphentermine: CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2
smiles_non_kekule: CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
smiles_kekule: CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
inchi: InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
inchiKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: CN(C)CCC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1
inchi: InChI=1S/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3
inchiKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]-[#6](-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
clortermine: CC(C)(CC1=CC=CC=C1Cl)N
smiles_non_kekule: CC(C)(N)Cc1ccccc1Cl
smiles_kekule: CC(C)(N)CC1=CC=CC=C1Cl
inchi: InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
inchiKey: HXCXASJHZQXCKK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#7]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#7]
smiles_kekule: CC(C)(N)CC1=CC=CC=C1Cl
inchi: InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
inchiKey: HXCXASJHZQXCKK-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#7]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#7]
phendimetrazine: CC1C(OCCN1C)C2=CC=CC=C2
smiles_non_kekule: CC1C(c2ccccc2)OCCN1C
smiles_kekule: CC1C(C2=CC=CC=C2)OCCN1C
inchi: InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
inchiKey: MFOCDFTXLCYLKU-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1C(C2=CC=CC=C2)OCCN1C
inchi: InChI=1S/C12H17NO/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3
inchiKey: MFOCDFTXLCYLKU-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1-[#6](-[#8]-[#6]-[#6]-[#7]-1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
amobarbital: CCC1(C(=O)NC(=O)NC1=O)CCC(C)C
smiles_non_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
smiles_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: VIROVYVQCGLCII-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smiles_kekule: CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: VIROVYVQCGLCII-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]-[#6](-[#6])-[#6]
secobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
smiles_non_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
smiles_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
inchiKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smiles_kekule: C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
inchiKey: KQPKPCNLIDLUMF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]=[#6]
pentobarbital: CCCC(C)C1(C(=O)NC(=O)NC1=O)CC
smiles_non_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
smiles_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smiles_kekule: CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
inchiKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
chlorhexadol: CC(CC(C)(C)O)OC(C(Cl)(Cl)Cl)O
smiles_non_kekule: CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
smiles_kekule: CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3
inchiKey: QVFWZNCVPCJQOP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6](-[#6])(-[#6])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#6](-[#6])(-[#6])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smiles_kekule: CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C8H15Cl3O3/c1-5(4-7(2,3)13)14-6(12)8(9,10)11/h5-6,12-13H,4H2,1-3H3
inchiKey: QVFWZNCVPCJQOP-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6](-[#6])(-[#6])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smarts_isomeric: [#6]-[#6](-[#6]-[#6](-[#6])(-[#6])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
embutramide: CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC
smiles_non_kekule: CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1
smiles_kekule: CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1
inchi: InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
inchiKey: LMBMDLOSPKIWAP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])(-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])(-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]
smiles_kekule: CCC(CC)(CNC(=O)CCCO)C1=CC(OC)=CC=C1
inchi: InChI=1S/C17H27NO3/c1-4-17(5-2,13-18-16(20)10-7-11-19)14-8-6-9-15(12-14)21-3/h6,8-9,12,19H,4-5,7,10-11,13H2,1-3H3,(H,18,20)
inchiKey: LMBMDLOSPKIWAP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])(-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])(-[#6]-[#7]-[#6](=[#8])-[#6]-[#6]-[#6]-[#8])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6]
ketamine: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
smiles_non_kekule: CNC1(c2ccccc2Cl)CCCCC1=O
smiles_kekule: CNC1(C2=CC=CC=C2Cl)CCCCC1=O
inchi: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
inchiKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CNC1(C2=CC=CC=C2Cl)CCCCC1=O
inchi: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
inchiKey: YQEZLKZALYSWHR-UHFFFAOYSA-N
smarts: [#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
lysergicacid: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)O
smiles_non_kekule: CN1CC(C(=O)O)C=C2c3cccc4[nH]cc(c34)CC21
smiles_kekule: CN1CC(C(=O)O)C=C2C3=C4C(=CNC4=CC=C3)CC21
inchi: InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)
inchiKey: ZAGRKAFMISFKIO-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#8]
smiles_kekule: CN1CC(C(=O)O)C=C2C3=C4C(=CNC4=CC=C3)CC21
inchi: InChI=1S/C16H16N2O2/c1-18-8-10(16(19)20)5-12-11-3-2-4-13-15(11)9(7-17-13)6-14(12)18/h2-5,7,10,14,17H,6,8H2,1H3,(H,19,20)
inchiKey: ZAGRKAFMISFKIO-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#8]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#8]
lysergicacidamide: CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N
smiles_non_kekule: CN1CC(C(N)=O)C=C2c3cccc4[nH]cc(c34)CC21
smiles_kekule: CN1CC(C(N)=O)C=C2C3=C4C(=CNC4=CC=C3)CC21
inchi: InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)
inchiKey: GENAHGKEFJLNJB-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#7]
smiles_kekule: CN1CC(C(N)=O)C=C2C3=C4C(=CNC4=CC=C3)CC21
inchi: InChI=1S/C16H17N3O/c1-19-8-10(16(17)20)5-12-11-3-2-4-13-15(11)9(7-18-13)6-14(12)19/h2-5,7,10,14,18H,6,8H2,1H3,(H2,17,20)
inchiKey: GENAHGKEFJLNJB-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6](-[#6]=[#6]2-[#6]-1-[#6]-[#6]1:[#6]:[#7H]:[#6]3:[#6]:[#6]:[#6]:[#6]-2:[#6]:1:3)-[#6](=[#8])-[#7]
methyprylon: CCC1(C(=O)C(CNC1=O)C)CC
smiles_non_kekule: CCC1(CC)C(=O)NCC(C)C1=O
smiles_kekule: CCC1(CC)C(=O)NCC(C)C1=O
inchi: InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)
inchiKey: SIDLZWOQUZRBRU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#6](-[#6]-[#7]-[#6]-1=[#8])-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#6](-[#6]-[#7]-[#6]-1=[#8])-[#6])-[#6]-[#6]
smiles_kekule: CCC1(CC)C(=O)NCC(C)C1=O
inchi: InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)
inchiKey: SIDLZWOQUZRBRU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#6](-[#6]-[#7]-[#6]-1=[#8])-[#6])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#6](-[#6]-[#7]-[#6]-1=[#8])-[#6])-[#6]-[#6]
perampanel: C1=CC=C(C=C1)N2C=C(C=C(C2=O)C3=CC=CC=C3C#N)C4=CC=CC=N4
smiles_non_kekule: N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O
smiles_kekule: N#CC1=CC=CC=C1C1=CC(C2=CC=CC=N2)=CN(C2=CC=CC=C2)C1=O
inchi: InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
inchiKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](:[#6]:[#6](:[#6]:1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](:[#6]:[#6](:[#6]:1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: N#CC1=CC=CC=C1C1=CC(C2=CC=CC=N2)=CN(C2=CC=CC=C2)C1=O
inchi: InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H
inchiKey: PRMWGUBFXWROHD-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](:[#6]:[#6](:[#6]:1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#7]1:[#6]:[#6](:[#6]:[#6](:[#6]:1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]#[#7])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
sulfondiethylmethane: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC
smiles_non_kekule: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC
smiles_kekule: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC
inchi: InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3
inchiKey: VTZYVPLHCQBWSP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smiles_kekule: CCC(CC)(S(=O)(=O)CC)S(=O)(=O)CC
inchi: InChI=1S/C9H20O4S2/c1-5-9(6-2,14(10,11)7-3)15(12,13)8-4/h5-8H2,1-4H3
inchiKey: VTZYVPLHCQBWSP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
sulfonethylmethane: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
smiles_non_kekule: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
smiles_kekule: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
inchi: InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3
inchiKey: LKACJLUUJRMGFK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smiles_kekule: CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
inchi: InChI=1S/C8H18O4S2/c1-5-8(4,13(9,10)6-2)14(11,12)7-3/h5-7H2,1-4H3
inchiKey: LKACJLUUJRMGFK-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])(-[#16](=[#8])(=[#8])-[#6]-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6]
sulfonmethane: O=S(=O)(C(C)(C)S(=O)(=O)CC)CC
smiles_non_kekule: CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
smiles_kekule: CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
inchi: InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3
inchiKey: CESKLHVYGRFMFP-UHFFFAOYSA-N
smarts: [#8]=[#16](=[#8])(-[#6](-[#6])(-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#8]=[#16](=[#8])(-[#6](-[#6])(-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6])-[#6]-[#6]
smiles_kekule: CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
inchi: InChI=1S/C7H16O4S2/c1-5-12(8,9)7(3,4)13(10,11)6-2/h5-6H2,1-4H3
inchiKey: CESKLHVYGRFMFP-UHFFFAOYSA-N
smarts: [#8]=[#16](=[#8])(-[#6](-[#6])(-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6])-[#6]-[#6]
smarts_isomeric: [#8]=[#16](=[#8])(-[#6](-[#6])(-[#6])-[#16](=[#8])(=[#8])-[#6]-[#6])-[#6]-[#6]
tiletamine: CCNC1(CCCCC1=O)C2=CC=CS2
smiles_non_kekule: CCNC1(c2cccs2)CCCCC1=O
smiles_kekule: CCNC1(C2=CC=CS2)CCCCC1=O
inchi: InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3
inchiKey: QAXBVGVYDCAVLV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smiles_kekule: CCNC1(C2=CC=CS2)CCCCC1=O
inchi: InChI=1S/C12H17NOS/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14/h5,7,9,13H,2-4,6,8H2,1H3
inchiKey: QAXBVGVYDCAVLV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
smarts_isomeric: [#6]-[#6]-[#7]-[#6]1(-[#6]-[#6]-[#6]-[#6]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#16]:1
nalorphine_9400: C=CCN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O
smiles_non_kekule: C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
smiles_kekule: C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
inchiKey: UIQMVEYFGZJHCZ-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]=[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smiles_kekule: C=CCN1CCC23C4=C5C=CC(O)=C4OC2C(O)C=CC3C1C5
inchi: InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
inchiKey: UIQMVEYFGZJHCZ-UHFFFAOYSA-N
smarts: [#6]=[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
smarts_isomeric: [#6]=[#6]-[#6]-[#7]1-[#6]-[#6]-[#6]23-[#6]4-[#6]-1-[#6]-[#6]1:[#6]-2:[#6](:[#6](:[#6]:[#6]:1)-[#8])-[#8]-[#6]-3-[#6](-[#6]=[#6]-4)-[#8]
flupyrazapon: CC1=NN(C2=C1C(=NCC(=O)N2C)C3=CC=CC=C3F)C
smiles_non_kekule: Cc1nn(C)c2c1C(c1ccccc1F)=NCC(=O)N2C
smiles_kekule: CC1=NN(C)C2=C1C(C1=CC=CC=C1F)=NCC(=O)N2C
inchi: InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
inchiKey: GDSCFOSHSOWNDL-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7](:[#6]2:[#6]:1-[#6](=[#7]-[#6]-[#6](=[#8])-[#7]-2-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]
smarts_isomeric: [#6]-[#6]1:[#7]:[#7](:[#6]2:[#6]:1-[#6](=[#7]-[#6]-[#6](=[#8])-[#7]-2-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]
smiles_kekule: CC1=NN(C)C2=C1C(C1=CC=CC=C1F)=NCC(=O)N2C
inchi: InChI=1S/C15H15FN4O/c1-9-13-14(10-6-4-5-7-11(10)16)17-8-12(21)19(2)15(13)20(3)18-9/h4-7H,8H2,1-3H3
inchiKey: GDSCFOSHSOWNDL-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7](:[#6]2:[#6]:1-[#6](=[#7]-[#6]-[#6](=[#8])-[#7]-2-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]
smarts_isomeric: [#6]-[#6]1:[#7]:[#7](:[#6]2:[#6]:1-[#6](=[#7]-[#6]-[#6](=[#8])-[#7]-2-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]
buprenorphine: CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
smiles_non_kekule: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
smiles_kekule: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5
inchi: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
inchiKey: RMRJXGBAOAMLHD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smiles_kekule: COC12CCC3(CC1C(C)(O)C(C)(C)C)C1CC4=CC=C(O)C5=C4C3(CCN1CC1CC1)C2O5
inchi: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
inchiKey: RMRJXGBAOAMLHD-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6])-[#6](-[#6])(-[#6]1-[#6]-[#6]23-[#6]-[#6]-[#6]-1(-[#6]1-[#6]-24-[#6]-[#6]-[#7](-[#6]-3-[#6]-[#6]2:[#6]-4:[#6](:[#6](:[#6]:[#6]:2)-[#8])-[#8]-1)-[#6]-[#6]1-[#6]-[#6]-1)-[#8]-[#6])-[#8]
problem_type: 24/25 (loop 0/0)
Problem Template: _problem_schedule_five
[15:24:04] WARNING: Omitted undefined stereo [15:24:04] WARNING: Omitted undefined stereo [15:24:04] WARNING: Omitted undefined stereo [15:24:04] WARNING: Omitted undefined stereo [15:24:04] WARNING: Omitted undefined stereo [15:24:04] WARNING: Omitted undefined stereo
Write structure of schedule five molecules.
Answer:
structure of schedule five molecules:
eluxadoline: CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N
pyrovalerone: CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2
brivaracetam: CCCC1CC(=O)N(C1)C(CC)C(=O)N
cenobamate: C1=CC=C(C(=C1)C(CN2N=CN=N2)OC(=O)N)Cl
ezogabine: CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N
lacosamide: CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1
lasmiditan: CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F
pregabalin: CC(C)CC(CC(=O)O)CN
Solution:
structure of schedule five molecules:
eluxadoline: CC1=CC(=CC(=C1CC(C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)C(C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N
smiles_non_kekule: COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
smiles_kekule: COC1=C(C(=O)O)C=C(CN(C(=O)C(N)CC2=C(C)C=C(C(N)=O)C=C2C)C(C)C2=NC=C(C3=CC=CC=C3)N2)C=C1
inchi: InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
inchiKey: QFNHIDANIVGXPE-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#6]-[#6](-[#6](=[#8])-[#7](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#6](=[#8])-[#8])-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6](:[#7H]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#6]-[#6](-[#6](=[#8])-[#7](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#6](=[#8])-[#8])-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6](:[#7H]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6])-[#6](=[#8])-[#7]
smiles_kekule: COC1=C(C(=O)O)C=C(CN(C(=O)C(N)CC2=C(C)C=C(C(N)=O)C=C2C)C(C)C2=NC=C(C3=CC=CC=C3)N2)C=C1
inchi: InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)
inchiKey: QFNHIDANIVGXPE-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#6]-[#6](-[#6](=[#8])-[#7](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#6](=[#8])-[#8])-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6](:[#7H]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](:[#6]:[#6](:[#6]:1-[#6]-[#6](-[#6](=[#8])-[#7](-[#6]-[#6]1:[#6]:[#6](:[#6](:[#6]:[#6]:1)-[#8]-[#6])-[#6](=[#8])-[#8])-[#6](-[#6])-[#6]1:[#7]:[#6]:[#6](:[#7H]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7])-[#6])-[#6](=[#8])-[#7]
pyrovalerone: CCCC(C(=O)C1=CC=C(C=C1)C)N2CCCC2
smiles_non_kekule: CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
smiles_kekule: CCCC(C(=O)C1=CC=C(C)C=C1)N1CCCC1
inchi: InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
inchiKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CCCC(C(=O)C1=CC=C(C)C=C1)N1CCCC1
inchi: InChI=1S/C16H23NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h7-10,15H,3-6,11-12H2,1-2H3
inchiKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6])-[#7]1-[#6]-[#6]-[#6]-[#6]-1
brivaracetam: CCCC1CC(=O)N(C1)C(CC)C(=O)N
smiles_non_kekule: CCCC1CC(=O)N(C(CC)C(N)=O)C1
smiles_kekule: CCCC1CC(=O)N(C(CC)C(N)=O)C1
inchi: InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)
inchiKey: MSYKRHVOOPPJKU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]1-[#6]-[#6](=[#8])-[#7](-[#6]-1)-[#6](-[#6]-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1-[#6]-[#6](=[#8])-[#7](-[#6]-1)-[#6](-[#6]-[#6])-[#6](=[#8])-[#7]
smiles_kekule: CCCC1CC(=O)N(C(CC)C(N)=O)C1
inchi: InChI=1S/C11H20N2O2/c1-3-5-8-6-10(14)13(7-8)9(4-2)11(12)15/h8-9H,3-7H2,1-2H3,(H2,12,15)
inchiKey: MSYKRHVOOPPJKU-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6]1-[#6]-[#6](=[#8])-[#7](-[#6]-1)-[#6](-[#6]-[#6])-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6]1-[#6]-[#6](=[#8])-[#7](-[#6]-1)-[#6](-[#6]-[#6])-[#6](=[#8])-[#7]
cenobamate: C1=CC=C(C(=C1)C(CN2N=CN=N2)OC(=O)N)Cl
smiles_non_kekule: NC(=O)OC(Cn1ncnn1)c1ccccc1Cl
smiles_kekule: NC(=O)OC(CN1N=CN=N1)C1=CC=CC=C1Cl
inchi: InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)
inchiKey: GFHAXPJGXSQLPT-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#6]-[#7]1:[#7]:[#6]:[#7]:[#7]:1)-[#8]-[#6](=[#8])-[#7])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#6]-[#7]1:[#7]:[#6]:[#7]:[#7]:1)-[#8]-[#6](=[#8])-[#7])-[#17]
smiles_kekule: NC(=O)OC(CN1N=CN=N1)C1=CC=CC=C1Cl
inchi: InChI=1S/C10H10ClN5O2/c11-8-4-2-1-3-7(8)9(18-10(12)17)5-16-14-6-13-15-16/h1-4,6,9H,5H2,(H2,12,17)
inchiKey: GFHAXPJGXSQLPT-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#6]-[#7]1:[#7]:[#6]:[#7]:[#7]:1)-[#8]-[#6](=[#8])-[#7])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6](-[#6]-[#7]1:[#7]:[#6]:[#7]:[#7]:1)-[#8]-[#6](=[#8])-[#7])-[#17]
ezogabine: CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N
smiles_non_kekule: CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N
smiles_kekule: CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
inchi: InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
inchiKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]
smiles_kekule: CCOC(=O)NC1=C(N)C=C(NCC2=CC=C(F)C=C2)C=C1
inchi: InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)
inchiKey: PCOBBVZJEWWZFR-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#7]-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#7]
lacosamide: CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1
smiles_non_kekule: COCC(NC(C)=O)C(=O)NCc1ccccc1
smiles_kekule: COCC(NC(C)=O)C(=O)NCC1=CC=CC=C1
inchi: InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
inchiKey: VPPJLAIAVCUEMN-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7]-[#6](-[#6]-[#8]-[#6])-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#7]-[#6](-[#6]-[#8]-[#6])-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COCC(NC(C)=O)C(=O)NCC1=CC=CC=C1
inchi: InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
inchiKey: VPPJLAIAVCUEMN-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#7]-[#6](-[#6]-[#8]-[#6])-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6](=[#8])-[#7]-[#6](-[#6]-[#8]-[#6])-[#6](=[#8])-[#7]-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
lasmiditan: CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F
smiles_non_kekule: CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1
smiles_kekule: CN1CCC(C(=O)C2=NC(NC(=O)C3=C(F)C=C(F)C=C3F)=CC=C2)CC1
inchi: InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
inchiKey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#7]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9])-[#9]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#7]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9])-[#9]
smiles_kekule: CN1CCC(C(=O)C2=NC(NC(=O)C3=C(F)C=C(F)C=C3F)=CC=C2)CC1
inchi: InChI=1S/C19H18F3N3O2/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22/h2-4,9-11H,5-8H2,1H3,(H,23,24,27)
inchiKey: XEDHVZKDSYZQBF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#7]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9])-[#9]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#6](-[#6]-[#6]-1)-[#6](=[#8])-[#6]1:[#7]:[#6](:[#6]:[#6]:[#6]:1)-[#7]-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1-[#9])-[#9])-[#9]
pregabalin: CC(C)CC(CC(=O)O)CN
smiles_non_kekule: CC(C)CC(CN)CC(=O)O
smiles_kekule: CC(C)CC(CN)CC(=O)O
inchi: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
inchiKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#7]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#7]
smiles_kekule: CC(C)CC(CN)CC(=O)O
inchi: InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
inchiKey: AYXYPKUFHZROOJ-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#7]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]-[#6](=[#8])-[#8])-[#6]-[#7]
problem_type: 25/25 (loop 0/0)
[15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Charges were rearranged [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Charges were rearranged [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Charges were rearranged; Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Charges were rearranged [15:24:06] WARNING: Charges were rearranged [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:06] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo [15:24:07] WARNING: Omitted undefined stereo
Problem Template: _problem_schedule_four
Write structure of schedule four molecules.
Answer:
structure of schedule four molecules:
dextropropoxyphene: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol: CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O
alfaxalone: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C
alprazolam: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
barbital: CCC1(C(=O)NC(=O)NC1=O)CC
brexanolone: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
bromazepam: C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
camazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3
carisoprodol: CCCC(C)(COC(=O)N)COC(=O)NC(C)C
chloralbetaine: C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O
chloralhydrate: C(C(Cl)(Cl)Cl)(O)O
chlordiazepoxide: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
clobazam: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
clonazepam: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
clorazepate: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O
clotiazepam: CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
cloxazolam: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
delorazepam: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl
diazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
dichloralphenazone: CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O
estazolam: C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
ethchlorvynol: CCC(C=CCl)(C#C)O
ethinamate: O=C(OC1(C#C)CCCCC1)N
ethyl loflazepate: CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
fludiazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
flunitrazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
flurazepam: CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
fospropofol: CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)(O)O
halazepam: C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F
haloxazolam: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
ketazolam: CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C
lemborexant: CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
loprazolam: CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl
lorazepam: C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
lormetazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl
mebutamate: CCC(C)C(C)(COC(=O)N)COC(=O)N
medazepam: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
meprobamate: CCCC(C)(COC(=O)N)COC(=O)N
methohexital: CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C
methylphenobarbital: CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2
midazolam: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
nimetazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
nitrazepam: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
nordiazepam: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
oxazepam: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
oxazolam: CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl
paraldehyde: CC1OC(OC(O1)C)C
petrichloral: C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O
phenobarbital: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
pinazepam: C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
prazepam: C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
quazepam: C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
remimazolam: CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=NC2CCC(=O)OC)C4=CC=CC=N4
suvorexant: CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl
temazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
tetrazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3
triazolam: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
zaleplon: CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
zolpidem: CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C
zopiclone: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
fenfluramine: CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
lorcaserin: CC1CNCCC2=C1C=C(C=C2)Cl
(+)-norpseudoephedrine: CC(C(C1=CC=CC=C1)O)N
diethylpropion: CCN(CC)C(C)C(=O)C1=CC=CC=C1
fencamfamin: CCNC1C2CCC(C2)C1C3=CC=CC=C3
fenproporex: CC(CC1=CC=CC=C1)NCCC#N
mazindol: C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O
mefenorex: CC(CC1=CC=CC=C1)NCCCCl
pemoline: C1=CC=C(C=C1)C2C(=O)N=C(O2)N
phentermine: CC(C)(CC1=CC=CC=C1)N
pipradrol: C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
serdexmethylphenidate: COC(=O)C(C1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)NC(CO)C(=O)[O-])C3=CC=CC=C3
sibutramine: CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C
solriamfetol: C1=CC=C(C=C1)CC(COC(=O)N)N
spa((-)-1-dimethylamino-1,2-diphenylethane): CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2
pentazocine: CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O
butorphanol: C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O
Solution:
structure of schedule four molecules:
dextropropoxyphene: CCC(=O)OC(CC1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C
smiles_non_kekule: CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C
smiles_kekule: CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
inchiKey: XLMALTXPSGQGBX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smiles_kekule: CCC(=O)OC(CC1=CC=CC=C1)(C1=CC=CC=C1)C(C)CN(C)C
inchi: InChI=1S/C22H29NO2/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,18H,5,16-17H2,1-4H3
inchiKey: XLMALTXPSGQGBX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6](=[#8])-[#8]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6]-[#7](-[#6])-[#6]
2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexanol: CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O
smiles_non_kekule: COc1cccc(C2(O)CCCCC2CN(C)C)c1
smiles_kekule: COC1=CC=CC(C2(O)CCCCC2CN(C)C)=C1
inchi: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
inchiKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6])-[#8]
smiles_kekule: COC1=CC=CC(C2(O)CCCCC2CN(C)C)=C1
inchi: InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3
inchiKey: TVYLLZQTGLZFBW-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6])-[#8]
smarts_isomeric: [#6]-[#7](-[#6])-[#6]-[#6]1-[#6]-[#6]-[#6]-[#6]-[#6]-1(-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#8]-[#6])-[#8]
alfaxalone: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CCC(C4)O)C)C
smiles_non_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
smiles_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
inchi: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3
inchiKey: DUHUCHOQIDJXAT-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](=[#8])-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](=[#8])-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smiles_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C
inchi: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3
inchiKey: DUHUCHOQIDJXAT-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](=[#8])-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6](=[#8])-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
alprazolam: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
smiles_non_kekule: Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
smiles_kekule: CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
inchi: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
inchiKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CC1=NN=C2CN=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N12
inchi: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
inchiKey: VREFGVBLTWBCJP-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
barbital: CCC1(C(=O)NC(=O)NC1=O)CC
smiles_non_kekule: CCC1(CC)C(=O)NC(=O)NC1=O
smiles_kekule: CCC1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
inchiKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smiles_kekule: CCC1(CC)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
inchiKey: FTOAOBMCPZCFFF-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]-[#6]
brexanolone: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
smiles_non_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
smiles_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
inchi: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3
inchiKey: AURFZBICLPNKBZ-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smiles_kekule: CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
inchi: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3
inchiKey: AURFZBICLPNKBZ-UHFFFAOYSA-N
smarts: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
smarts_isomeric: [#6]-[#6](=[#8])-[#6]1-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6]1-[#6]-2-[#6]-[#6]-[#6]2-[#6]-1(-[#6]-[#6]-[#6](-[#6]-2)-[#8])-[#6])-[#6]
bromazepam: C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3
smiles_non_kekule: O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N1
inchi: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
inchiKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#35])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#35])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: O=C1CN=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N1
inchi: InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19)
inchiKey: VMIYHDSEFNYJSL-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#35])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#35])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
camazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3
smiles_non_kekule: CN(C)C(=O)OC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
smiles_kekule: CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O
inchi: InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3
inchiKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8]-[#6](=[#8])-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8]-[#6](=[#8])-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O
inchi: InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3
inchiKey: PXBVEXGRHZFEOF-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8]-[#6](=[#8])-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8]-[#6](=[#8])-[#7](-[#6])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
carisoprodol: CCCC(C)(COC(=O)N)COC(=O)NC(C)C
smiles_non_kekule: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
smiles_kekule: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
inchi: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
inchiKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smiles_kekule: CCCC(C)(COC(N)=O)COC(=O)NC(C)C
inchi: InChI=1S/C12H24N2O4/c1-5-6-12(4,7-17-10(13)15)8-18-11(16)14-9(2)3/h9H,5-8H2,1-4H3,(H2,13,15)(H,14,16)
inchiKey: OFZCIYFFPZCNJE-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]-[#6](-[#6])-[#6]
chloralbetaine: C[N+](C)(C)CC(=O)[O-].C(C(Cl)(Cl)Cl)(O)O
smiles_non_kekule: C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl
smiles_kekule: C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
inchiKey: ONAOIDNSINNZOA-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#6])(-[#6])-[#6]-[#6](=[#8])-[#8-].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6]-[#7+](-[#6])(-[#6])-[#6]-[#6](=[#8])-[#8-].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smiles_kekule: C[N+](C)(C)CC(=O)[O-].OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C5H11NO2.C2H3Cl3O2/c1-6(2,3)4-5(7)8;3-2(4,5)1(6)7/h4H2,1-3H3;1,6-7H
inchiKey: ONAOIDNSINNZOA-UHFFFAOYSA-N
smarts: [#6]-[#7+](-[#6])(-[#6])-[#6]-[#6](=[#8])-[#8-].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6]-[#7+](-[#6])(-[#6])-[#6]-[#6](=[#8])-[#8-].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
chloralhydrate: C(C(Cl)(Cl)Cl)(O)O
smiles_non_kekule: OC(O)C(Cl)(Cl)Cl
smiles_kekule: OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
inchiKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smiles_kekule: OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C2H3Cl3O2/c3-2(4,5)1(6)7/h1,6-7H
inchiKey: RNFNDJAIBTYOQL-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
chlordiazepoxide: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
smiles_non_kekule: CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
smiles_kekule: CN=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1
inchi: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
inchiKey: BUCORZSTKDOEKQ-UHFFFAOYSA-N
smarts: [#6]-[#7]=[#6]1-[#6]-[#7](-[#6](=[#6]2:[#6]:[#6](:[#6]:[#6]:[#6]:2=[#7]-1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]=[#6]1-[#6]-[#7](-[#6](=[#6]2:[#6]:[#6](:[#6]:[#6]:[#6]:2=[#7]-1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: CN=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1
inchi: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
inchiKey: BUCORZSTKDOEKQ-UHFFFAOYSA-N
smarts: [#6]-[#7]=[#6]1-[#6]-[#7](-[#6](=[#6]2:[#6]:[#6](:[#6]:[#6]:[#6]:2=[#7]-1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]-[#7]=[#6]1-[#6]-[#7](-[#6](=[#6]2:[#6]:[#6](:[#6]:[#6]:[#6]:2=[#7]-1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
clobazam: CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
smiles_non_kekule: CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)CC(=O)N(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
inchiKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#6](=[#8])-[#7](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#6](=[#8])-[#7](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1C(=O)CC(=O)N(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3
inchiKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#6](=[#8])-[#7](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#6](=[#8])-[#7](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
clonazepam: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
smiles_non_kekule: O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2Cl)C2=C(C=CC([N+](=O)[O-])=C2)N1
inchi: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
inchiKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: O=C1CN=C(C2=CC=CC=C2Cl)C2=C(C=CC([N+](=O)[O-])=C2)N1
inchi: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
inchiKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
clorazepate: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)O
smiles_non_kekule: O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
smiles_kekule: O=C(O)C1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)NC1=O
inchi: InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
inchiKey: XDDJGVMJFWAHJX-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#8])-[#8]
smiles_kekule: O=C(O)C1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)NC1=O
inchi: InChI=1S/C16H11ClN2O3/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12/h1-8,14H,(H,18,20)(H,21,22)
inchiKey: XDDJGVMJFWAHJX-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#8])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#8])-[#8]
clotiazepam: CCC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=CC=C3Cl)C
smiles_non_kekule: CCc1cc2c(s1)N(C)C(=O)CN=C2c1ccccc1Cl
smiles_kekule: CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
inchi: InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
inchiKey: CHBRHODLKOZEPZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#16]:1)-[#7](-[#6](=[#8])-[#6]-[#7]=[#6]-2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#16]:1)-[#7](-[#6](=[#8])-[#6]-[#7]=[#6]-2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#6]
smiles_kekule: CCC1=CC2=C(S1)N(C)C(=O)CN=C2C1=CC=CC=C1Cl
inchi: InChI=1S/C16H15ClN2OS/c1-3-10-8-12-15(11-6-4-5-7-13(11)17)18-9-14(20)19(2)16(12)21-10/h4-8H,3,9H2,1-2H3
inchiKey: CHBRHODLKOZEPZ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#16]:1)-[#7](-[#6](=[#8])-[#6]-[#7]=[#6]-2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#6]
smarts_isomeric: [#6]-[#6]-[#6]1:[#6]:[#6]2:[#6](:[#16]:1)-[#7](-[#6](=[#8])-[#6]-[#7]=[#6]-2-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17])-[#6]
cloxazolam: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
smiles_non_kekule: O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
smiles_kekule: O=C1CN2CCOC2(C2=CC=CC=C2Cl)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
inchiKey: ZIXNZOBDFKSQTC-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: O=C1CN2CCOC2(C2=CC=CC=C2Cl)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
inchiKey: ZIXNZOBDFKSQTC-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
delorazepam: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl
smiles_non_kekule: O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2Cl)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
inchiKey: CHIFCDOIPRCHCF-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: O=C1CN=C(C2=CC=CC=C2Cl)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
inchiKey: CHIFCDOIPRCHCF-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
diazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
smiles_non_kekule: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
inchiKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
inchiKey: AAOVKJBEBIDNHE-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
dichloralphenazone: CC1=CC(=O)N(N1C)C2=CC=CC=C2.C(C(Cl)(Cl)Cl)(O)O.C(C(Cl)(Cl)Cl)(O)O
smiles_non_kekule: Cc1cc(=O)n(-c2ccccc2)n1C.OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl
smiles_kekule: CC1=CC(=O)N(C2=CC=CC=C2)N1C.OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H
inchiKey: ATKXDQOHNICLQW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](=[#8]):[#7](:[#7]:1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1.[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](=[#8]):[#7](:[#7]:1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1.[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smiles_kekule: CC1=CC(=O)N(C2=CC=CC=C2)N1C.OC(O)C(Cl)(Cl)Cl.OC(O)C(Cl)(Cl)Cl
inchi: InChI=1S/C11H12N2O.2C2H3Cl3O2/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10;2*3-2(4,5)1(6)7/h3-8H,1-2H3;2*1,6-7H
inchiKey: ATKXDQOHNICLQW-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6](=[#8]):[#7](:[#7]:1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1.[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6](=[#8]):[#7](:[#7]:1-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1.[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8].[#6](-[#6](-[#17])(-[#17])-[#17])(-[#8])-[#8]
estazolam: C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
smiles_non_kekule: Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2
smiles_kekule: ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
inchi: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
inchiKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
smarts: [#6]1-[#6]2:[#7]:[#7]:[#6]:[#7]:2-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]2:[#7]:[#7]:[#6]:[#7]:2-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: ClC1=CC2=C(C=C1)N1C=NN=C1CN=C2C1=CC=CC=C1
inchi: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
inchiKey: CDCHDCWJMGXXRH-UHFFFAOYSA-N
smarts: [#6]1-[#6]2:[#7]:[#7]:[#6]:[#7]:2-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]2:[#7]:[#7]:[#6]:[#7]:2-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
ethchlorvynol: CCC(C=CCl)(C#C)O
smiles_non_kekule: C#CC(O)(C=CCl)CC
smiles_kekule: C#CC(O)(C=CCl)CC
inchi: InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
inchiKey: ZEHYJZXQEQOSON-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]=[#6]-[#17])(-[#6]#[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]=[#6]-[#17])(-[#6]#[#6])-[#8]
smiles_kekule: C#CC(O)(C=CCl)CC
inchi: InChI=1S/C7H9ClO/c1-3-7(9,4-2)5-6-8/h1,5-6,9H,4H2,2H3
inchiKey: ZEHYJZXQEQOSON-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6]=[#6]-[#17])(-[#6]#[#6])-[#8]
smarts_isomeric: [#6]-[#6]-[#6](-[#6]=[#6]-[#17])(-[#6]#[#6])-[#8]
ethinamate: O=C(OC1(C#C)CCCCC1)N
smiles_non_kekule: C#CC1(OC(N)=O)CCCCC1
smiles_kekule: C#CC1(OC(N)=O)CCCCC1
inchi: InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
inchiKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]1(-[#6]#[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]
smarts_isomeric: [#8]=[#6](-[#8]-[#6]1(-[#6]#[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]
smiles_kekule: C#CC1(OC(N)=O)CCCCC1
inchi: InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
inchiKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
smarts: [#8]=[#6](-[#8]-[#6]1(-[#6]#[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]
smarts_isomeric: [#8]=[#6](-[#8]-[#6]1(-[#6]#[#6])-[#6]-[#6]-[#6]-[#6]-[#6]-1)-[#7]
ethyl loflazepate: CCOC(=O)C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F
smiles_non_kekule: CCOC(=O)C1N=C(c2ccccc2F)c2cc(Cl)ccc2NC1=O
smiles_kekule: CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)NC1=O
inchi: InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
inchiKey: CUCHJCMWNFEYOM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CCOC(=O)C1N=C(C2=CC=CC=C2F)C2=C(C=CC(Cl)=C2)NC1=O
inchi: InChI=1S/C18H14ClFN2O3/c1-2-25-18(24)16-17(23)21-14-8-7-10(19)9-12(14)15(22-16)11-5-3-4-6-13(11)20/h3-9,16H,2H2,1H3,(H,21,23)
inchiKey: CUCHJCMWNFEYOM-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#8]-[#6](=[#8])-[#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
fludiazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
smiles_non_kekule: CN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
inchiKey: ROYOYTLGDLIGBX-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
inchiKey: ROYOYTLGDLIGBX-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
flunitrazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
smiles_non_kekule: CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
inchiKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
inchiKey: PPTYJKAXVCCBDU-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
flurazepam: CCN(CC)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
smiles_non_kekule: CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21
smiles_kekule: CCN(CC)CCN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
inchiKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CCN(CC)CCN1C(=O)CN=C(C2=CC=CC=C2F)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3
inchiKey: SAADBVWGJQAEFS-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
fospropofol: CC(C)C1=C(C(=CC=C1)C(C)C)OCOP(=O)(O)O
smiles_non_kekule: CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O
smiles_kekule: CC(C)C1=C(OCOP(=O)(O)O)C(C(C)C)=CC=C1
inchi: InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
inchiKey: QVNNONOFASOXQV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6])-[#8]-[#6]-[#8]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6])-[#8]-[#6]-[#8]-[#15](=[#8])(-[#8])-[#8]
smiles_kekule: CC(C)C1=C(OCOP(=O)(O)O)C(C(C)C)=CC=C1
inchi: InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)
inchiKey: QVNNONOFASOXQV-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6])-[#8]-[#6]-[#8]-[#15](=[#8])(-[#8])-[#8]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]1:[#6](:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#6])-[#6])-[#8]-[#6]-[#8]-[#15](=[#8])(-[#8])-[#8]
halazepam: C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CC(F)(F)F
smiles_non_kekule: O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1CC(F)(F)F
inchi: InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
inchiKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1CC(F)(F)F
inchi: InChI=1S/C17H12ClF3N2O/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)22-9-15(24)23(14)10-17(19,20)21/h1-8H,9-10H2
inchiKey: WYCLKVQLVUQKNZ-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1-[#6](=[#8])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]-[#6](-[#9])(-[#9])-[#9]
haloxazolam: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Br)C4=CC=CC=C4F
smiles_non_kekule: O=C1CN2CCOC2(c2ccccc2F)c2cc(Br)ccc2N1
smiles_kekule: O=C1CN2CCOC2(C2=CC=CC=C2F)C2=C(C=CC(Br)=C2)N1
inchi: InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
inchiKey: XDKCGKQHVBOOHC-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: O=C1CN2CCOC2(C2=CC=CC=C2F)C2=C(C=CC(Br)=C2)N1
inchi: InChI=1S/C17H14BrFN2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
inchiKey: XDKCGKQHVBOOHC-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]1-[#6]-[#8]-[#6]2(-[#7]-1-[#6]-[#6](=[#8])-[#7]-[#6]1:[#6]-2:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
ketazolam: CC1=CC(=O)N2CC(=O)N(C3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl)C
smiles_non_kekule: CC1=CC(=O)N2CC(=O)N(C)c3ccc(Cl)cc3C2(c2ccccc2)O1
smiles_kekule: CC1=CC(=O)N2CC(=O)N(C)C3=C(C=C(Cl)C=C3)C2(C2=CC=CC=C2)O1
inchi: InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
inchiKey: PWAJCNITSBZRBL-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6](=[#8])-[#7]2-[#6]-[#6](=[#8])-[#7](-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6](=[#8])-[#7]2-[#6]-[#6](=[#8])-[#7](-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17])-[#6]
smiles_kekule: CC1=CC(=O)N2CC(=O)N(C)C3=C(C=C(Cl)C=C3)C2(C2=CC=CC=C2)O1
inchi: InChI=1S/C20H17ClN2O3/c1-13-10-18(24)23-12-19(25)22(2)17-9-8-15(21)11-16(17)20(23,26-13)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
inchiKey: PWAJCNITSBZRBL-UHFFFAOYSA-N
smarts: [#6]-[#6]1=[#6]-[#6](=[#8])-[#7]2-[#6]-[#6](=[#8])-[#7](-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17])-[#6]
smarts_isomeric: [#6]-[#6]1=[#6]-[#6](=[#8])-[#7]2-[#6]-[#6](=[#8])-[#7](-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17])-[#6]
lemborexant: CC1=NC(=NC=C1OCC2(CC2C(=O)NC3=NC=C(C=C3)F)C4=CC(=CC=C4)F)C
smiles_non_kekule: Cc1ncc(OCC2(c3cccc(F)c3)CC2C(=O)Nc2ccc(F)cn2)c(C)n1
smiles_kekule: CC1=NC=C(OCC2(C3=CC(F)=CC=C3)CC2C(=O)NC2=NC=C(F)C=C2)C(C)=N1
inchi: InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)
inchiKey: MUGXRYIUWFITCP-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6](:[#7]:[#6]:[#6]:1-[#8]-[#6]-[#6]1(-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#9])-[#6]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6](:[#7]:[#6]:[#6]:1-[#8]-[#6]-[#6]1(-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#9])-[#6]
smiles_kekule: CC1=NC=C(OCC2(C3=CC(F)=CC=C3)CC2C(=O)NC2=NC=C(F)C=C2)C(C)=N1
inchi: InChI=1S/C22H20F2N4O2/c1-13-19(11-25-14(2)27-13)30-12-22(15-4-3-5-16(23)8-15)9-18(22)21(29)28-20-7-6-17(24)10-26-20/h3-8,10-11,18H,9,12H2,1-2H3,(H,26,28,29)
inchiKey: MUGXRYIUWFITCP-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6](:[#7]:[#6]:[#6]:1-[#8]-[#6]-[#6]1(-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#9])-[#6]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6](:[#7]:[#6]:[#6]:1-[#8]-[#6]-[#6]1(-[#6]-[#6]-1-[#6](=[#8])-[#7]-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#9])-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#9])-[#6]
loprazolam: CN1CCN(CC1)C=C2C(=O)N3C(=N2)CN=C(C4=C3C=CC(=C4)[N+](=O)[O-])C5=CC=CC=C5Cl
smiles_non_kekule: CN1CCN(C=C2N=C3CN=C(c4ccccc4Cl)c4cc([N+](=O)[O-])ccc4N3C2=O)CC1
smiles_kekule: CN1CCN(C=C2N=C3CN=C(C4=CC=CC=C4Cl)C4=C(C=CC([N+](=O)[O-])=C4)N3C2=O)CC1
inchi: InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3
inchiKey: UTEFBSAVJNEPTR-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]=[#6]1-[#6](=[#8])-[#7]2-[#6](=[#7]-1)-[#6]-[#7]=[#6](-[#6]1:[#6]-2:[#6]:[#6]:[#6](:[#6]:1)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]=[#6]1-[#6](=[#8])-[#7]2-[#6](=[#7]-1)-[#6]-[#7]=[#6](-[#6]1:[#6]-2:[#6]:[#6]:[#6](:[#6]:1)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CN1CCN(C=C2N=C3CN=C(C4=CC=CC=C4Cl)C4=C(C=CC([N+](=O)[O-])=C4)N3C2=O)CC1
inchi: InChI=1S/C23H21ClN6O3/c1-27-8-10-28(11-9-27)14-19-23(31)29-20-7-6-15(30(32)33)12-17(20)22(25-13-21(29)26-19)16-4-2-3-5-18(16)24/h2-7,12,14H,8-11,13H2,1H3
inchiKey: UTEFBSAVJNEPTR-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]=[#6]1-[#6](=[#8])-[#7]2-[#6](=[#7]-1)-[#6]-[#7]=[#6](-[#6]1:[#6]-2:[#6]:[#6]:[#6](:[#6]:1)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6]=[#6]1-[#6](=[#8])-[#7]2-[#6](=[#7]-1)-[#6]-[#7]=[#6](-[#6]1:[#6]-2:[#6]:[#6]:[#6](:[#6]:1)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
lorazepam: C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl
smiles_non_kekule: O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O
smiles_kekule: O=C1NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2Cl)=NC1O
inchi: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
inchiKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8])-[#17]
smiles_kekule: O=C1NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2Cl)=NC1O
inchi: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20)
inchiKey: DIWRORZWFLOCLC-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8])-[#17]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6](:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8])-[#17]
lormetazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl
smiles_non_kekule: CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)C(O)N=C(C2=CC=CC=C2Cl)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
inchiKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CN1C(=O)C(O)N=C(C2=CC=CC=C2Cl)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
inchiKey: FJIKWRGCXUCUIG-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
mebutamate: CCC(C)C(C)(COC(=O)N)COC(=O)N
smiles_non_kekule: CCC(C)C(C)(COC(N)=O)COC(N)=O
smiles_kekule: CCC(C)C(C)(COC(N)=O)COC(N)=O
inchi: InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)
inchiKey: LEROTMJVBFSIMP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smiles_kekule: CCC(C)C(C)(COC(N)=O)COC(N)=O
inchi: InChI=1S/C10H20N2O4/c1-4-7(2)10(3,5-15-8(11)13)6-16-9(12)14/h7H,4-6H2,1-3H3,(H2,11,13)(H2,12,14)
inchiKey: LEROTMJVBFSIMP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6](-[#6])-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6](-[#6])-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
medazepam: CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
smiles_non_kekule: CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
smiles_kekule: CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
inchiKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1CCN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H15ClN2/c1-19-10-9-18-16(12-5-3-2-4-6-12)14-11-13(17)7-8-15(14)19/h2-8,11H,9-10H2,1H3
inchiKey: YLCXGBZIZBEVPZ-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
meprobamate: CCCC(C)(COC(=O)N)COC(=O)N
smiles_non_kekule: CCCC(C)(COC(N)=O)COC(N)=O
smiles_kekule: CCCC(C)(COC(N)=O)COC(N)=O
inchi: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
inchiKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smiles_kekule: CCCC(C)(COC(N)=O)COC(N)=O
inchi: InChI=1S/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)
inchiKey: NPPQSCRMBWNHMW-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
smarts_isomeric: [#6]-[#6]-[#6]-[#6](-[#6])(-[#6]-[#8]-[#6](=[#8])-[#7])-[#6]-[#8]-[#6](=[#8])-[#7]
methohexital: CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C
smiles_non_kekule: C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
smiles_kekule: C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
inchi: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
inchiKey: NZXKDOXHBHYTKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]#[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]#[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]-[#6]=[#6]
smiles_kekule: C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O
inchi: InChI=1S/C14H18N2O3/c1-5-7-8-10(3)14(9-6-2)11(17)15-13(19)16(4)12(14)18/h6,10H,2,5,9H2,1,3-4H3,(H,15,17,19)
inchiKey: NZXKDOXHBHYTKP-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]#[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]-[#6]=[#6]
smarts_isomeric: [#6]-[#6]-[#6]#[#6]-[#6](-[#6])-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]-[#6]=[#6]
methylphenobarbital: CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2
smiles_non_kekule: CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O
smiles_kekule: CCC1(C2=CC=CC=C2)C(=O)NC(=O)N(C)C1=O
inchi: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
inchiKey: ALARQZQTBTVLJV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC1(C2=CC=CC=C2)C(=O)NC(=O)N(C)C1=O
inchi: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
inchiKey: ALARQZQTBTVLJV-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7](-[#6]-1=[#8])-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
midazolam: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
smiles_non_kekule: Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
smiles_kekule: CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N21
inchi: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
inchiKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smiles_kekule: CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N21
inchi: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
inchiKey: DDLIGBOFAVUZHB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#6]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
smarts_isomeric: [#6]-[#6]1:[#7]:[#6]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9]
nimetazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3
smiles_non_kekule: CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
inchiKey: GWUSZQUVEVMBPI-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC([N+](=O)[O-])=C2
inchi: InChI=1S/C16H13N3O3/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
inchiKey: GWUSZQUVEVMBPI-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#7+](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
nitrazepam: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
smiles_non_kekule: O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC([N+](=O)[O-])=C2)N1
inchi: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
inchiKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC([N+](=O)[O-])=C2)N1
inchi: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
inchiKey: KJONHKAYOJNZEC-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#7+](=[#8])-[#8-])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
nordiazepam: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
smiles_non_kekule: O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
inchiKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1
inchi: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
inchiKey: AKPLHCDWDRPJGD-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6](=[#8])-[#7]-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
oxazepam: C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O
smiles_non_kekule: O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O
smiles_kekule: O=C1NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=NC1O
inchi: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
inchiKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8]
smiles_kekule: O=C1NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=NC1O
inchi: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)
inchiKey: ADIMAYPTOBDMTL-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1=[#7]-[#6](-[#6](=[#8])-[#7]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#8]
oxazolam: CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl
smiles_non_kekule: CC1CN2CC(=O)Nc3ccc(Cl)cc3C2(c2ccccc2)O1
smiles_kekule: CC1CN2CC(=O)NC3=C(C=C(Cl)C=C3)C2(C2=CC=CC=C2)O1
inchi: InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)
inchiKey: VCCZBYPHZRWKFY-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#7]2-[#6]-[#6](=[#8])-[#7]-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#7]2-[#6]-[#6](=[#8])-[#7]-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17]
smiles_kekule: CC1CN2CC(=O)NC3=C(C=C(Cl)C=C3)C2(C2=CC=CC=C2)O1
inchi: InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)
inchiKey: VCCZBYPHZRWKFY-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#7]2-[#6]-[#6](=[#8])-[#7]-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#7]2-[#6]-[#6](=[#8])-[#7]-[#6]3:[#6](-[#6]-2(-[#8]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1):[#6]:[#6](:[#6]:[#6]:3)-[#17]
paraldehyde: CC1OC(OC(O1)C)C
smiles_non_kekule: CC1OC(C)OC(C)O1
smiles_kekule: CC1OC(C)OC(C)O1
inchi: InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
inchiKey: SQYNKIJPMDEDEG-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6](-[#8]-[#6](-[#8]-1)-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1-[#8]-[#6](-[#8]-[#6](-[#8]-1)-[#6])-[#6]
smiles_kekule: CC1OC(C)OC(C)O1
inchi: InChI=1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
inchiKey: SQYNKIJPMDEDEG-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#8]-[#6](-[#8]-[#6](-[#8]-1)-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1-[#8]-[#6](-[#8]-[#6](-[#8]-1)-[#6])-[#6]
petrichloral: C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O
smiles_non_kekule: OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
smiles_kekule: OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
inchi: InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2
inchiKey: OKACKALPXHBEMA-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])(-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smarts_isomeric: [#6](-[#6](-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])(-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smiles_kekule: OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
inchi: InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)11(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2
inchiKey: OKACKALPXHBEMA-UHFFFAOYSA-N
smarts: [#6](-[#6](-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])(-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
smarts_isomeric: [#6](-[#6](-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])(-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#6]-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8])-[#8]-[#6](-[#6](-[#17])(-[#17])-[#17])-[#8]
phenobarbital: CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2
smiles_non_kekule: CCC1(c2ccccc2)C(=O)NC(=O)NC1=O
smiles_kekule: CCC1(C2=CC=CC=C2)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
inchiKey: DDBREPKUVSBGFI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCC1(C2=CC=CC=C2)C(=O)NC(=O)NC1=O
inchi: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
inchiKey: DDBREPKUVSBGFI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#6]1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pinazepam: C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
smiles_non_kekule: C#CCN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
smiles_kekule: C#CCN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
inchiKey: MFZOSKPPVCIFMT-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: C#CCN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
inchiKey: MFZOSKPPVCIFMT-UHFFFAOYSA-N
smarts: [#6]#[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]#[#6]-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
prazepam: C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4
smiles_non_kekule: O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1CC1CC1
inchi: InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
inchiKey: MWQCHHACWWAQLJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: O=C1CN=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N1CC1CC1
inchi: InChI=1S/C19H17ClN2O/c20-15-8-9-17-16(10-15)19(14-4-2-1-3-5-14)21-11-18(23)22(17)12-13-6-7-13/h1-5,8-10,13H,6-7,11-12H2
inchiKey: MWQCHHACWWAQLJ-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-1-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]1-[#6]-[#6]-1-[#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
quazepam: C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
smiles_non_kekule: Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21
smiles_kekule: FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
inchi: InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
inchiKey: IKMPWMZBZSAONZ-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#16])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1-[#6](=[#16])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: FC1=CC=CC=C1C1=NCC(=S)N(CC(F)(F)F)C2=C1C=C(Cl)C=C2
inchi: InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
inchiKey: IKMPWMZBZSAONZ-UHFFFAOYSA-N
smarts: [#6]1-[#6](=[#16])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]1-[#6](=[#16])-[#7](-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#9])-[#6]-[#6](-[#9])(-[#9])-[#9]
remimazolam: CC1=CN=C2N1C3=C(C=C(C=C3)Br)C(=NC2CCC(=O)OC)C4=CC=CC=N4
smiles_non_kekule: COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
smiles_kekule: COC(=O)CCC1N=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N2C(C)=CN=C12
inchi: InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
inchiKey: CYHWMBVXXDIZNZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6](=[#7]-[#6]-2-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6](=[#7]-[#6]-2-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smiles_kekule: COC(=O)CCC1N=C(C2=CC=CC=N2)C2=C(C=CC(Br)=C2)N2C(C)=CN=C12
inchi: InChI=1S/C21H19BrN4O2/c1-13-12-24-21-17(7-9-19(27)28-2)25-20(16-5-3-4-10-23-16)15-11-14(22)6-8-18(15)26(13)21/h3-6,8,10-12,17H,7,9H2,1-2H3
inchiKey: CYHWMBVXXDIZNZ-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6](=[#7]-[#6]-2-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
smarts_isomeric: [#6]-[#6]1:[#6]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#35])-[#6](=[#7]-[#6]-2-[#6]-[#6]-[#6](=[#8])-[#8]-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#7]:1
suvorexant: CC1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl
smiles_non_kekule: Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1
smiles_kekule: CC1=CC=C(N2N=CC=N2)C(C(=O)N2CCN(C3=NC4=C(C=CC(Cl)=C4)O3)CCC2C)=C1
inchi: InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
inchiKey: JYTNQNCOQXFQPK-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#6])-[#7]1:[#7]:[#6]:[#6]:[#7]:1)-[#6]1:[#7]:[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6](:[#6]:2)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#6])-[#7]1:[#7]:[#6]:[#6]:[#7]:1)-[#6]1:[#7]:[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6](:[#6]:2)-[#17]
smiles_kekule: CC1=CC=C(N2N=CC=N2)C(C(=O)N2CCN(C3=NC4=C(C=CC(Cl)=C4)O3)CCC2C)=C1
inchi: InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3
inchiKey: JYTNQNCOQXFQPK-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#6])-[#7]1:[#7]:[#6]:[#6]:[#7]:1)-[#6]1:[#7]:[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6](:[#6]:2)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#6]1:[#6](:[#6]:[#6]:[#6](:[#6]:1)-[#6])-[#7]1:[#7]:[#6]:[#6]:[#7]:1)-[#6]1:[#7]:[#6]2:[#6](:[#8]:1):[#6]:[#6]:[#6](:[#6]:2)-[#17]
temazepam: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3
smiles_non_kekule: CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)C(O)N=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
inchiKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN1C(=O)C(O)N=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3
inchiKey: SEQDDYPDSLOBDC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7]1-[#6]2:[#6](:[#6]:[#6](:[#6]:[#6]:2)-[#17])-[#6](=[#7]-[#6](-[#6]-1=[#8])-[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
tetrazepam: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3
smiles_non_kekule: CN1C(=O)CN=C(C2=CCCCC2)c2cc(Cl)ccc21
smiles_kekule: CN1C(=O)CN=C(C2=CCCCC2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
inchiKey: IQWYAQCHYZHJOS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smiles_kekule: CN1C(=O)CN=C(C2=CCCCC2)C2=C1C=CC(Cl)=C2
inchi: InChI=1S/C16H17ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h5,7-9H,2-4,6,10H2,1H3
inchiKey: IQWYAQCHYZHJOS-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
smarts_isomeric: [#6]-[#7]1-[#6](=[#8])-[#6]-[#7]=[#6](-[#6]2:[#6]-1:[#6]:[#6]:[#6](:[#6]:2)-[#17])-[#6]1=[#6]-[#6]-[#6]-[#6]-[#6]-1
triazolam: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
smiles_non_kekule: Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2
smiles_kekule: CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
inchi: InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
inchiKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smiles_kekule: CC1=NN=C2CN=C(C3=CC=CC=C3Cl)C3=C(C=CC(Cl)=C3)N12
inchi: InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
inchiKey: JOFWLTCLBGQGBO-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
smarts_isomeric: [#6]-[#6]1:[#7]:[#7]:[#6]2:[#7]:1-[#6]1:[#6](:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#6](=[#7]-[#6]-2)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#17]
zaleplon: CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
smiles_non_kekule: CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
smiles_kekule: CCN(C(C)=O)C1=CC=CC(C2=CC=NC3=C(C#N)C=NN23)=C1
inchi: InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
inchiKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6]:[#7]:[#6]2:[#6](:[#6]:[#7]:[#7]:1:2)-[#6]#[#7])-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6]:[#7]:[#6]2:[#6](:[#6]:[#7]:[#7]:1:2)-[#6]#[#7])-[#6](=[#8])-[#6]
smiles_kekule: CCN(C(C)=O)C1=CC=CC(C2=CC=NC3=C(C#N)C=NN23)=C1
inchi: InChI=1S/C17H15N5O/c1-3-21(12(2)23)15-6-4-5-13(9-15)16-7-8-19-17-14(10-18)11-20-22(16)17/h4-9,11H,3H2,1-2H3
inchiKey: HUNXMJYCHXQEGX-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6]:[#7]:[#6]2:[#6](:[#6]:[#7]:[#7]:1:2)-[#6]#[#7])-[#6](=[#8])-[#6]
smarts_isomeric: [#6]-[#6]-[#7](-[#6]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6]1:[#6]:[#6]:[#7]:[#6]2:[#6](:[#6]:[#7]:[#7]:1:2)-[#6]#[#7])-[#6](=[#8])-[#6]
zolpidem: CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C
smiles_non_kekule: Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
smiles_kekule: CC1=CC=C(C2=C(CC(=O)N(C)C)N3C=C(C)C=CC3=N2)C=C1
inchi: InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
inchiKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6](:[#7]2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1)-[#6])-[#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6](:[#7]2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1)-[#6])-[#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smiles_kekule: CC1=CC=C(C2=C(CC(=O)N(C)C)N3C=C(C)C=CC3=N2)C=C1
inchi: InChI=1S/C19H21N3O/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19/h5-10,12H,11H2,1-4H3
inchiKey: ZAFYATHCZYHLPB-UHFFFAOYSA-N
smarts: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6](:[#7]2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1)-[#6])-[#6]-[#6](=[#8])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1:[#6](:[#7]2:[#6]:[#6](:[#6]:[#6]:[#6]:2:[#7]:1)-[#6])-[#6]-[#6](=[#8])-[#7](-[#6])-[#6]
zopiclone: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl
smiles_non_kekule: CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
smiles_kekule: CN1CCN(C(=O)OC2C3=NC=CN=C3C(=O)N2C2=NC=C(Cl)C=C2)CC1
inchi: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
inchiKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#8]-[#6]1-[#6]2:[#7]:[#6]:[#6]:[#7]:[#6]:2-[#6](=[#8])-[#7]-1-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#8]-[#6]1-[#6]2:[#7]:[#6]:[#6]:[#7]:[#6]:2-[#6](=[#8])-[#7]-1-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smiles_kekule: CN1CCN(C(=O)OC2C3=NC=CN=C3C(=O)N2C2=NC=C(Cl)C=C2)CC1
inchi: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3
inchiKey: GBBSUAFBMRNDJC-UHFFFAOYSA-N
smarts: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#8]-[#6]1-[#6]2:[#7]:[#6]:[#6]:[#7]:[#6]:2-[#6](=[#8])-[#7]-1-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
smarts_isomeric: [#6]-[#7]1-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](=[#8])-[#8]-[#6]1-[#6]2:[#7]:[#6]:[#6]:[#7]:[#6]:2-[#6](=[#8])-[#7]-1-[#6]1:[#7]:[#6]:[#6](:[#6]:[#6]:1)-[#17]
fenfluramine: CCNC(C)CC1=CC(=CC=C1)C(F)(F)F
smiles_non_kekule: CCNC(C)Cc1cccc(C(F)(F)F)c1
smiles_kekule: CCNC(C)CC1=CC(C(F)(F)F)=CC=C1
inchi: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
inchiKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9]
smiles_kekule: CCNC(C)CC1=CC(C(F)(F)F)=CC=C1
inchi: InChI=1S/C12H16F3N/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15/h4-6,8-9,16H,3,7H2,1-2H3
inchiKey: DBGIVFWFUFKIQN-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9]
smarts_isomeric: [#6]-[#6]-[#7]-[#6](-[#6])-[#6]-[#6]1:[#6]:[#6](:[#6]:[#6]:[#6]:1)-[#6](-[#9])(-[#9])-[#9]
lorcaserin: CC1CNCCC2=C1C=C(C=C2)Cl
smiles_non_kekule: CC1CNCCc2ccc(Cl)cc21
smiles_kekule: CC1CNCCC2=C1C=C(Cl)C=C2
inchi: InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3
inchiKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17]
smiles_kekule: CC1CNCCC2=C1C=C(Cl)C=C2
inchi: InChI=1S/C11H14ClN/c1-8-7-13-5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,13H,4-5,7H2,1H3
inchiKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17]
smarts_isomeric: [#6]-[#6]1-[#6]-[#7]-[#6]-[#6]-[#6]2:[#6]-1:[#6]:[#6](:[#6]:[#6]:2)-[#17]
(+)-norpseudoephedrine: CC(C(C1=CC=CC=C1)O)N
smiles_non_kekule: CC(N)C(O)c1ccccc1
smiles_kekule: CC(N)C(O)C1=CC=CC=C1
inchi: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
inchiKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#7]
smarts_isomeric: [#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#7]
smiles_kekule: CC(N)C(O)C1=CC=CC=C1
inchi: InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3
inchiKey: DLNKOYKMWOXYQA-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#7]
smarts_isomeric: [#6]-[#6](-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8])-[#7]
diethylpropion: CCN(CC)C(C)C(=O)C1=CC=CC=C1
smiles_non_kekule: CCN(CC)C(C)C(=O)c1ccccc1
smiles_kekule: CCN(CC)C(C)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
inchiKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCN(CC)C(C)C(=O)C1=CC=CC=C1
inchi: InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3
inchiKey: XXEPPPIWZFICOJ-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#7](-[#6]-[#6])-[#6](-[#6])-[#6](=[#8])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
fencamfamin: CCNC1C2CCC(C2)C1C3=CC=CC=C3
smiles_non_kekule: CCNC1C2CCC(C2)C1c1ccccc1
smiles_kekule: CCNC1C2CCC(C2)C1C1=CC=CC=C1
inchi: InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3
inchiKey: IKFBPFGUINLYQI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]1-[#6]2-[#6]-[#6]-[#6](-[#6]-2)-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#7]-[#6]1-[#6]2-[#6]-[#6]-[#6](-[#6]-2)-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CCNC1C2CCC(C2)C1C1=CC=CC=C1
inchi: InChI=1S/C15H21N/c1-2-16-15-13-9-8-12(10-13)14(15)11-6-4-3-5-7-11/h3-7,12-16H,2,8-10H2,1H3
inchiKey: IKFBPFGUINLYQI-UHFFFAOYSA-N
smarts: [#6]-[#6]-[#7]-[#6]1-[#6]2-[#6]-[#6]-[#6](-[#6]-2)-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#6]-[#7]-[#6]1-[#6]2-[#6]-[#6]-[#6](-[#6]-2)-[#6]-1-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
fenproporex: CC(CC1=CC=CC=C1)NCCC#N
smiles_non_kekule: CC(Cc1ccccc1)NCCC#N
smiles_kekule: CC(CC1=CC=CC=C1)NCCC#N
inchi: InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3
inchiKey: IQUFSXIQAFPIMR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]#[#7]
smiles_kekule: CC(CC1=CC=CC=C1)NCCC#N
inchi: InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3
inchiKey: IQUFSXIQAFPIMR-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]#[#7]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]#[#7]
mazindol: C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O
smiles_non_kekule: OC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCN21
smiles_kekule: OC1(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C2=NCCN21
inchi: InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
inchiKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]2-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-2(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#8]
smarts_isomeric: [#6]1-[#6]-[#7]2-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-2(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#8]
smiles_kekule: OC1(C2=CC=C(Cl)C=C2)C2=CC=CC=C2C2=NCCN21
inchi: InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
inchiKey: ZPXSCAKFGYXMGA-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#7]2-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-2(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#8]
smarts_isomeric: [#6]1-[#6]-[#7]2-[#6](=[#7]-1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1-[#6]-2(-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#8]
mefenorex: CC(CC1=CC=CC=C1)NCCCCl
smiles_non_kekule: CC(Cc1ccccc1)NCCCCl
smiles_kekule: CC(CC1=CC=CC=C1)NCCCCl
inchi: InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
inchiKey: XXVROGAVTTXONC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]-[#17]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]-[#17]
smiles_kekule: CC(CC1=CC=CC=C1)NCCCCl
inchi: InChI=1S/C12H18ClN/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,8-10H2,1H3
inchiKey: XXVROGAVTTXONC-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]-[#17]
smarts_isomeric: [#6]-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]-[#6]-[#6]-[#6]-[#17]
pemoline: C1=CC=C(C=C1)C2C(=O)N=C(O2)N
smiles_non_kekule: NC1=NC(=O)C(c2ccccc2)O1
smiles_kekule: NC1=NC(=O)C(C2=CC=CC=C2)O1
inchi: InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
inchiKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6](=[#8])-[#7]=[#6](-[#8]-1)-[#7]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6](=[#8])-[#7]=[#6](-[#8]-1)-[#7]
smiles_kekule: NC1=NC(=O)C(C2=CC=CC=C2)O1
inchi: InChI=1S/C9H8N2O2/c10-9-11-8(12)7(13-9)6-4-2-1-3-5-6/h1-5,7H,(H2,10,11,12)
inchiKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6](=[#8])-[#7]=[#6](-[#8]-1)-[#7]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]1-[#6](=[#8])-[#7]=[#6](-[#8]-1)-[#7]
phentermine: CC(C)(CC1=CC=CC=C1)N
smiles_non_kekule: CC(C)(N)Cc1ccccc1
smiles_kekule: CC(C)(N)CC1=CC=CC=C1
inchi: InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
inchiKey: DHHVAGZRUROJKS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smiles_kekule: CC(C)(N)CC1=CC=CC=C1
inchi: InChI=1S/C10H15N/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8,11H2,1-2H3
inchiKey: DHHVAGZRUROJKS-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
smarts_isomeric: [#6]-[#6](-[#6])(-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#7]
pipradrol: C1CCNC(C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O
smiles_non_kekule: OC(c1ccccc1)(c1ccccc1)C1CCCCN1
smiles_kekule: OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCCCN1
inchi: InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2
inchiKey: XSWHNYGMWWVAIE-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6](-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6](-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smiles_kekule: OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CCCCN1
inchi: InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2
inchiKey: XSWHNYGMWWVAIE-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#7]-[#6](-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#7]-[#6](-[#6]-1)-[#6](-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)(-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#8]
serdexmethylphenidate: COC(=O)C(C1CCCCN1C(=O)OC[N+]2=CC=CC(=C2)C(=O)NC(CO)C(=O)[O-])C3=CC=CC=C3
smiles_non_kekule: COC(=O)C(c1ccccc1)C1CCCCN1C(=O)OC[n+]1cccc(C(=O)NC(CO)C(=O)[O-])c1
smiles_kekule: COC(=O)C(C1=CC=CC=C1)C1CCCCN1C(=O)OC[N+]1=CC=CC(C(=O)NC(CO)C(=O)[O-])=C1
inchi: InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)
inchiKey: UBZPNQRBUOBBLN-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#8]-[#6]-[#7+]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#8])-[#6](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#8]-[#6]-[#7+]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#8])-[#6](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: COC(=O)C(C1=CC=CC=C1)C1CCCCN1C(=O)OC[N+]1=CC=CC(C(=O)NC(CO)C(=O)[O-])=C1
inchi: InChI=1S/C25H29N3O8/c1-35-24(33)21(17-8-3-2-4-9-17)20-11-5-6-13-28(20)25(34)36-16-27-12-7-10-18(14-27)22(30)26-19(15-29)23(31)32/h2-4,7-10,12,14,19-21,29H,5-6,11,13,15-16H2,1H3,(H-,26,30,31,32)
inchiKey: UBZPNQRBUOBBLN-UHFFFAOYSA-N
smarts: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#8]-[#6]-[#7+]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#8])-[#6](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#8]-[#6](=[#8])-[#6](-[#6]1-[#6]-[#6]-[#6]-[#6]-[#7]-1-[#6](=[#8])-[#8]-[#6]-[#7+]1:[#6]:[#6]:[#6]:[#6](:[#6]:1)-[#6](=[#8])-[#7]-[#6](-[#6]-[#8])-[#6](=[#8])-[#8-])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
sibutramine: CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C
smiles_non_kekule: CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
smiles_kekule: CC(C)CC(N(C)C)C1(C2=CC=C(Cl)C=C2)CCC1
inchi: InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
inchiKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]1(-[#6]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]1(-[#6]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7](-[#6])-[#6]
smiles_kekule: CC(C)CC(N(C)C)C1(C2=CC=C(Cl)C=C2)CCC1
inchi: InChI=1S/C17H26ClN/c1-13(2)12-16(19(3)4)17(10-5-11-17)14-6-8-15(18)9-7-14/h6-9,13,16H,5,10-12H2,1-4H3
inchiKey: UNAANXDKBXWMLN-UHFFFAOYSA-N
smarts: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]1(-[#6]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7](-[#6])-[#6]
smarts_isomeric: [#6]-[#6](-[#6])-[#6]-[#6](-[#6]1(-[#6]-[#6]-[#6]-1)-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#17])-[#7](-[#6])-[#6]
solriamfetol: C1=CC=C(C=C1)CC(COC(=O)N)N
smiles_non_kekule: NC(=O)OCC(N)Cc1ccccc1
smiles_kekule: NC(=O)OCC(N)CC1=CC=CC=C1
inchi: InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)
inchiKey: UCTRAOBQFUDCSR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6]-[#8]-[#6](=[#8])-[#7])-[#7]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6]-[#8]-[#6](=[#8])-[#7])-[#7]
smiles_kekule: NC(=O)OCC(N)CC1=CC=CC=C1
inchi: InChI=1S/C10H14N2O2/c11-9(7-14-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)
inchiKey: UCTRAOBQFUDCSR-UHFFFAOYSA-N
smarts: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6]-[#8]-[#6](=[#8])-[#7])-[#7]
smarts_isomeric: [#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6]-[#6](-[#6]-[#8]-[#6](=[#8])-[#7])-[#7]
spa((-)-1-dimethylamino-1,2-diphenylethane): CN(C)C(CC1=CC=CC=C1)C2=CC=CC=C2
smiles_non_kekule: CN(C)C(Cc1ccccc1)c1ccccc1
smiles_kekule: CN(C)C(CC1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3
inchiKey: YEJZJVJJPVZXGX-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smiles_kekule: CN(C)C(CC1=CC=CC=C1)C1=CC=CC=C1
inchi: InChI=1S/C16H19N/c1-17(2)16(15-11-7-4-8-12-15)13-14-9-5-3-6-10-14/h3-12,16H,13H2,1-2H3
inchiKey: YEJZJVJJPVZXGX-UHFFFAOYSA-N
smarts: [#6]-[#7](-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
smarts_isomeric: [#6]-[#7](-[#6])-[#6](-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1
pentazocine: CC1C2CC3=C(C1(CCN2CC=C(C)C)C)C=C(C=C3)O
smiles_non_kekule: CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C
smiles_kekule: CC(C)=CCN1CCC2(C)C3=C(C=CC(O)=C3)CC1C2C
inchi: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3
inchiKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]=[#6](-[#6])-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]=[#6](-[#6])-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smiles_kekule: CC(C)=CCN1CCC2(C)C3=C(C=CC(O)=C3)CC1C2C
inchi: InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3
inchiKey: VOKSWYLNZZRQPF-UHFFFAOYSA-N
smarts: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]=[#6](-[#6])-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
smarts_isomeric: [#6]-[#6]1-[#6]2-[#6]-[#6]3:[#6](-[#6]-1(-[#6]-[#6]-[#7]-2-[#6]-[#6]=[#6](-[#6])-[#6])-[#6]):[#6]:[#6](:[#6]:[#6]:3)-[#8]
butorphanol: C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O
smiles_non_kekule: Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3
smiles_kekule: OC1=CC2=C(C=C1)CC1N(CC3CCC3)CCC23CCCCC13O
inchi: InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2
inchiKey: IFKLAQQSCNILHL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6](-[#6]-2(-[#6]-1)-[#6]-[#6]-[#7]-3-[#6]-[#6]1-[#6]-[#6]-[#6]-1):[#6]:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6](-[#6]-2(-[#6]-1)-[#6]-[#6]-[#7]-3-[#6]-[#6]1-[#6]-[#6]-[#6]-1):[#6]:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smiles_kekule: OC1=CC2=C(C=C1)CC1N(CC3CCC3)CCC23CCCCC13O
inchi: InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2
inchiKey: IFKLAQQSCNILHL-UHFFFAOYSA-N
smarts: [#6]1-[#6]-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6](-[#6]-2(-[#6]-1)-[#6]-[#6]-[#7]-3-[#6]-[#6]1-[#6]-[#6]-[#6]-1):[#6]:[#6](:[#6]:[#6]:4)-[#8])-[#8]
smarts_isomeric: [#6]1-[#6]-[#6]-[#6]2(-[#6]3-[#6]-[#6]4:[#6](-[#6]-2(-[#6]-1)-[#6]-[#6]-[#7]-3-[#6]-[#6]1-[#6]-[#6]-[#6]-1):[#6]:[#6](:[#6]:[#6]:4)-[#8])-[#8]
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