guojianz/MolReasoner huggingface dataset:
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C@@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][=C][Ring1][=Branch1]

The molecule is a sesquiterpene that is 1,2,3,3a,4,5,6,8a-octahydroazulene carrying methyl, methylidene and isopropyl substituents at positions 1, 4 and 7 respectively. It is a sesquiterpene, a polycyclic olefin and a carbobicyclic compound.

SMILES: C=C1CCC(C(C)C)=CC2C(C)CCC12
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C][=C][O][C][Branch1][C][O][C@H1][C@@H1][Ring1][#Branch1][C][C][C@@H1][Ring1][Branch1][C]

The molecule is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aS,7S,7aR-diastereomer) It is a cyclopentapyran and a lactol.

SMILES: CC1=COC(O)C2C(C)CCC12
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O-1]

The molecule is an anionic phospholipid obtained by deprotonation of the free carboxy group of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine; major species at pH 7.3. It is an anionic phospholipid and a monocarboxylic acid anion. It is a conjugate base of a 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine.

SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(=O)[O-]
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[O][=C][Branch2][Ring1][C][N][/N][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O]

The molecule is a carbohydrazide resulting from the formal condensation of the hydrazone moiety of 3,4-dihydroxybenzaldehyde hydrazone with the carboxy group of 3-hydroxy-2-naphthoic acid. It is a cell-permeable, reversible noncompetitive inhibitor of the GTPase activity of dynamin 1 and 2 and Drp1 (mitochondrial), while exhibiting no significant effect against two other small GTPases, MxA and Cdc42. It has a role as an EC 3.6.5.5 (dynamin GTPase) inhibitor. It is a member of catechols, a member of naphthols, a hydrazide and a hydrazone. It derives from a 3-Hydroxy-2-naphthoate.

SMILES: O=C(NN=Cc1ccc(O)c(O)c1)c1cc2ccccc2cc1O
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]

The molecule is a cysteine derivative that is the N-carbamoyl derivative of L-cysteine. It has a role as an antifungal agent and a cosmetic. It is a conjugate acid of a N-carbamoyl-L-cysteinate(1-).

SMILES: NC(=O)NC(CS)C(=O)O
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[N][C][Branch1][Branch2][/C][=C][\C][=Branch1][C][=O][O-1][=C][/C][=Branch1][C][=O][C][=Branch1][C][=O][O-1]

The molecule is a polyunsaturated dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid. The major species at pH 7.3. It is a polyunsaturated dicarboxylic acid dianion and an oxo dicarboxylic acid dianion. It is a conjugate base of a (2Z,4E)-4-amino-6-oxohepta-2,4-dienedioic acid.

SMILES: NC(C=CC(=O)[O-])=CC(=O)C(=O)[O-]
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

The molecule is a 2-hydroxy carboxylate that is the conjugate base of 3-(indol-3-yl)lactic acid. It has a role as a human metabolite. It derives from a lactate. It is a conjugate base of a 3-(indol-3-yl)lactic acid.

SMILES: O=C([O-])C(O)Cc1c[nH]c2ccccc12
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1]

The molecule is a L-serine derivative obtained by formal condensation between N-butyl-L-serinamide and 2-thienylacetic acid. It is a member of thiophenes, a monocarboxylic acid amide and a L-serine derivative.

SMILES: CCCCNC(=O)C(CO)NC(=O)Cc1cccs1
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][C][Branch1][P][N][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O]

The molecule is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid. It is a conjugate base of a 7-hydroxy-8-[(naphthalen-1-yl)diazenyl]naphthalene-1,3-disulfonic acid.

SMILES: O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2c(N=Nc3cccc4ccccc34)c(O)ccc2c1
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2]

The molecule is a methyl ester resulting from the formal condensation of the carboxy group of thifensulfuron with methanol. It is used as a post-emergence herbicide for the control of grass and broad-leaved weeds. It has a role as an environmental contaminant, a xenobiotic, a herbicide and an agrochemical. It is a N-sulfonylurea, a member of thiophenes, a member of 1,3,5-triazines and a methyl ester. It derives from a thifensulfuron.

SMILES: COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[N][C][=N][C][C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][=N][C][=Branch1][C][=O][N][=Ring1][=Branch2]

The molecule is an oxopurine that is guanine which is substituted by an oxo group at position 8. It is an oxopurine and a member of 2-aminopurines. It derives from a guanine.

SMILES: Nc1nc2c(c(=O)[nH]1)=NC(=O)N=2
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C][=C][C@H1][C@@H1][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch2][C@@H1][Branch1][C][C][C][=O]

The molecule is a sesquiterpenoid aldehyde, an intermedediate and reduction product from artemisinic aldehyde in the biosynthesis of artemisinin from artemisinic alcohol in Artemisia annua. It is a sesquiterpenoid, an aldehyde and a member of octahydronaphthalenes. It derives from an artemisinic aldehyde.

SMILES: CC1=CC2C(C(C)C=O)CCC(C)C2CC1
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C@@H1][O][C@@H1][Ring1][Ring1][P][=Branch1][C][=O][Branch1][C][O][O]

The molecule is a phosphonic acid having an (R,S)-1,2-epoxypropyl group attached to phosphorus. It has a role as an antimicrobial agent and an EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It is an epoxide and a member of phosphonic acids. It derives from a phosphonic acid. It is a conjugate acid of a (1R,2S)-epoxypropylphosphonate(1-).

SMILES: CC1OC1P(=O)(O)O
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[O][=C][O-1].[K+1]

The molecule is the potassium salt of formic acid. It has a role as a buffer. It is a potassium salt and a one-carbon compound. It derives from a formic acid.

SMILES: O=C[O-].[K+]
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][/C][=C][/C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O].[O]

The molecule is a hydrate that is the monohydrate form of calcipotriol. It is used in combination with betamethasone dipropionate, a corticosteroid, for the topical treatment of plaque psoriasis in adult patients. It has a role as an antipsoriatic. It contains a calcipotriol.

SMILES: C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O.O
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]

The molecule is a carbohydrate acid anion that is the conjugate base of L-rhamnonic acid; major species at pH 7.3. It is a carbohydrate acid anion and a monocarboxylic acid anion. It is a conjugate base of a L-rhamnonic acid.

SMILES: CC(O)C(O)C(O)C(O)C(=O)[O-]
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][O][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][C]

The molecule is a member of the class of pyrimidobenzodiazepines that is 5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one carrying at C-2 on the pyrimidine ring a 4-[(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methoxyanilino substituent. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a N-acylpiperidine, a N-alkylpiperazine, an aromatic ether, a pyrimidobenzodiazepine, an aromatic amine, a secondary amino compound and a tertiary amino compound.

SMILES: COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
You are a professional chemist. Your task is to generate a natural, concise, and chemically accurate description of a given molecule.

Please provide a step-by-step analysis explaining how you interpret the molecular structure, identify key features and functional groups, and summarize it into a clear and informative description.

Think step by step, and your final answer **must** be returned in the format: <answer> ... </answer>. For example:
<answer>The molecule is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an 11-hydroxy-(14R,15S)-epoxy-(5Z,8Z,12E)-icosatrienoic acid.</answer>

[C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C@@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]

The molecule is a cholanic acid anion that is the conjugate base of 3alpha,7beta-dihydroxy-12-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid.

SMILES: CC(CCC(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C