1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

C98H129ClF4N20O12S5 — CID 159523652

IUPAC1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.O=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(C(F)(F)F)c2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(Cl)c2)C1=O)N1CCCC1.O=C(NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C20H25F3N4O2S.C20H28N4O3S.C20H26N4O3S.C19H25ClN4O2S.C19H25FN4O2S/c21-20(22,23)14-6-5-7-15(12-14)24-19(30)25-16-8-1-2-11-27(18(16)29)13-17(28)26-9-3-4-10-26;1-27-17-10-3-2-8-15(17)21-20(28)22-16-9-4-5-13-24(19(16)26)14-18(25)23-11-6-7-12-23;25-17(23-11-6-7-12-23)14-24-13-5-4-10-16(19(24)27)21-20(28)22-18(26)15-8-2-1-3-9-15;20-14-6-5-7-15(12-14)21-19(27)22-16-8-1-2-11-24(18(16)26)13-17(25)23-9-3-4-10-23;20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h5-7,12,16H,1-4,8-11,13H2,(H2,24,25,30);2-3,8,10,16H,4-7,9,11-14H2,1H3,(H2,21,22,28);1-3,8-9,16H,4-7,10-14H2,(H2,21,22,26,28);5-7,12,16H,1-4,8-11,13H2,(H2,21,22,27);6-9,16H,1-5,10-13H2,(H2,21,22,27)/t5*16-/m00000/s1
InChIKeyMCCSUPJPVKSZLQ-UAWDCUFESA-N
MW2051.02 g/mol
LogP11.02
Rot. Bonds21

About 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 159523652) has the molecular formula C98H129ClF4N20O12S5 and a molecular weight of 2051.02 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID159523652
Molecular FormulaC98H129ClF4N20O12S5
Molecular Weight2051.02 g/mol
Exact Mass2048.83
IUPAC Name1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccccc1NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.O=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(C(F)(F)F)c2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(Cl)c2)C1=O)N1CCCC1.O=C(NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)c1ccccc1
InChIInChI=1S/C20H25F3N4O2S.C20H28N4O3S.C20H26N4O3S.C19H25ClN4O2S.C19H25FN4O2S/c21-20(22,23)14-6-5-7-15(12-14)24-19(30)25-16-8-1-2-11-27(18(16)29)13-17(28)26-9-3-4-10-26;1-27-17-10-3-2-8-15(17)21-20(28)22-16-9-4-5-13-24(19(16)26)14-18(25)23-11-6-7-12-23;25-17(23-11-6-7-12-23)14-24-13-5-4-10-16(19(24)27)21-20(28)22-18(26)15-8-2-1-3-9-15;20-14-6-5-7-15(12-14)21-19(27)22-16-8-1-2-11-24(18(16)26)13-17(25)23-9-3-4-10-23;20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h5-7,12,16H,1-4,8-11,13H2,(H2,24,25,30);2-3,8,10,16H,4-7,9,11-14H2,1H3,(H2,21,22,28);1-3,8-9,16H,4-7,10-14H2,(H2,21,22,26,28);5-7,12,16H,1-4,8-11,13H2,(H2,21,22,27);6-9,16H,1-5,10-13H2,(H2,21,22,27)/t5*16-/m00000/s1
InChIKeyMCCSUPJPVKSZLQ-UAWDCUFESA-N
XLogP11.02
TPSA349.70 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002051.02
LogP ≤ 511.02
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea with MolForge

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Related Compounds

1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59873473
1-(4-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945861
1-(2-chlorophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945833
1-(3-chloro-4-methylphenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945850
1-(3-iodophenyl)-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 22945856
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
1-(3-chlorophenyl)-3-(2-methoxyphenyl)thiourea
CID 976876
1-(2-methyl-1-benzofuran-5-yl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea
CID 59969976
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
N-(3-bromophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(4-bromophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(2-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(3-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;(3R)-N-(4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(2,4-difluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(4-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(2-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide;N-(3-methoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide;1-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;1-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 167672851
3-chloro-N-[4-[(4-fluorobenzoyl)carbamothioylamino]phenyl]benzamide
CID 4629756
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 159523652) is 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1ccccc1NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O.O=C(CN1CCCC[C@H](NC(=S)Nc2ccc(F)cc2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(C(F)(F)F)c2)C1=O)N1CCCC1.O=C(CN1CCCC[C@H](NC(=S)Nc2cccc(Cl)c2)C1=O)N1CCCC1.O=C(NC(=S)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)c1ccccc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MCCSUPJPVKSZLQ-UAWDCUFESA-N. The full InChI is InChI=1S/C20H25F3N4O2S.C20H28N4O3S.C20H26N4O3S.C19H25ClN4O2S.C19H25FN4O2S/c21-20(22,23)14-6-5-7-15(12-14)24-19(30)25-16-8-1-2-11-27(18(16)29)13-17(28)26-9-3-4-10-26;1-27-17-10-3-2-8-15(17)21-20(28)22-16-9-4-5-13-24(19(16)26)14-18(25)23-11-6-7-12-23;25-17(23-11-6-7-12-23)14-24-13-5-4-10-16(19(24)27)21-20(28)22-18(26)15-8-2-1-3-9-15;20-14-6-5-7-15(12-14)21-19(27)22-16-8-1-2-11-24(18(16)26)13-17(25)23-9-3-4-10-23;20-14-6-8-15(9-7-14)21-19(27)22-16-5-1-2-12-24(18(16)26)13-17(25)23-10-3-4-11-23/h5-7,12,16H,1-4,8-11,13H2,(H2,24,25,30);2-3,8,10,16H,4-7,9,11-14H2,1H3,(H2,21,22,28);1-3,8-9,16H,4-7,10-14H2,(H2,21,22,26,28);5-7,12,16H,1-4,8-11,13H2,(H2,21,22,27);6-9,16H,1-5,10-13H2,(H2,21,22,27)/t5*16-/m00000/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 2051.02 g/mol, XLogP of 11.02, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(4-fluorophenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;1-(2-methoxyphenyl)-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]thiourea;N-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamothioyl]benzamide;1-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 159523652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).