3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)

C121H114Cl4F12N8O20 — CID 167605935

IUPAC3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1
InChIInChI=1S/C31H30ClF3N2O5.3C30H28ClF3N2O5/c1-17-9-20-7-8-37(27(20)15-26(17)31(33,34)35)29(38)28(19-3-5-22(32)6-4-19)36-23-12-24(41-2)14-25(13-23)42-16-18-10-21(11-18)30(39)40;2*1-16-9-18-7-8-36(26(18)14-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-11-22(40-2)13-23(12-21)41-15-19-10-24(19)29(38)39;1-16-9-18-7-8-36(26(18)15-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-12-22(40-2)14-24(13-21)41-23-10-19(11-23)29(38)39/h3-6,9,12-15,18,21,28,36H,7-8,10-11,16H2,1-2H3,(H,39,40);2*3-6,9,11-14,19,24,27,35H,7-8,10,15H2,1-2H3,(H,38,39);3-6,9,12-15,19,23,27,35H,7-8,10-11H2,1-2H3,(H,38,39)
InChIKeyKJODVHJDSOLONT-UHFFFAOYSA-N
MW2370.07 g/mol
LogP26.60
Rot. Bonds35

About 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)

3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) (PubChem CID 167605935) has the molecular formula C121H114Cl4F12N8O20 and a molecular weight of 2370.07 g/mol. Its IUPAC name is 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid).

Molecular Properties

Compound Name3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
PubChem CID167605935
Molecular FormulaC121H114Cl4F12N8O20
Molecular Weight2370.07 g/mol
Exact Mass2366.67
IUPAC Name3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)
SMILESCOc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1
InChIInChI=1S/C31H30ClF3N2O5.3C30H28ClF3N2O5/c1-17-9-20-7-8-37(27(20)15-26(17)31(33,34)35)29(38)28(19-3-5-22(32)6-4-19)36-23-12-24(41-2)14-25(13-23)42-16-18-10-21(11-18)30(39)40;2*1-16-9-18-7-8-36(26(18)14-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-11-22(40-2)13-23(12-21)41-15-19-10-24(19)29(38)39;1-16-9-18-7-8-36(26(18)15-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-12-22(40-2)14-24(13-21)41-23-10-19(11-23)29(38)39/h3-6,9,12-15,18,21,28,36H,7-8,10-11,16H2,1-2H3,(H,39,40);2*3-6,9,11-14,19,24,27,35H,7-8,10,15H2,1-2H3,(H,38,39);3-6,9,12-15,19,23,27,35H,7-8,10-11H2,1-2H3,(H,38,39)
InChIKeyKJODVHJDSOLONT-UHFFFAOYSA-N
XLogP26.60
TPSA352.40 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms165
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002370.07
LogP ≤ 526.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) with MolForge

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Related Compounds

cis-(1R,2R)-2-[[3-[[(1S)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 162370707
4-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]-2-methylbutanoic acid;molecular hydrogen
CID 167555586
lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;cis-(1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid;cis-methyl (1S,2S)-2-[(3-amino-5-methoxyphenoxy)methyl]cyclopropane-1-carboxylate;cis-methyl (1S,2S)-2-[[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide
CID 167680090
methyl 3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 142476869
methyl 3-[[3-[[(1R)-1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 175762934
methyl 3-[[3-[[1-(4-chlorophenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylate
CID 135385498
lithium;2-bromo-2-(4-chlorophenyl)-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone;3-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;ethyl 3-(3-amino-5-methoxyphenoxy)cyclobutane-1-carboxylate;ethyl 3-[3-[[1-(4-chlorophenyl)-2-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate;N-ethyl-N-propan-2-ylpropan-2-amine;hydroxide
CID 167651526
3-[[3-[[1-(4-chlorophenyl)-2-[5-fluoro-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]prop-2-enyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid
CID 142476835
2-(4-chlorophenyl)-1-[5-fluoro-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]ethanone
CID 131964289
ethyl 3-[3-[[2-(6-chloro-5-methoxy-2,3-dihydroindol-1-yl)-1-(4-chlorophenyl)-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylate
CID 142476900
2-(4-chlorophenyl)-2-[3-(2-hydroxyethoxy)-5-methoxyanilino]-1-[5-methyl-6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 158135044
cis-(1S,2S)-2-[[3-[[1-(4-chloro-2-methoxyphenyl)-2-oxo-2-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid
CID 150144185

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)?
The IUPAC name of 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) (CID 167605935) is 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid).
What is the SMILES notation for 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)?
The canonical SMILES for 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) is COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC(C(=O)O)C2)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1.COc1cc(NC(C(=O)N2CCc3cc(C)c(C(F)(F)F)cc32)c2ccc(Cl)cc2)cc(OCC2CC2C(=O)O)c1.
What is the InChIKey of 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)?
The InChIKey is KJODVHJDSOLONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N2O5.3C30H28ClF3N2O5/c1-17-9-20-7-8-37(27(20)15-26(17)31(33,34)35)29(38)28(19-3-5-22(32)6-4-19)36-23-12-24(41-2)14-25(13-23)42-16-18-10-21(11-18)30(39)40;2*1-16-9-18-7-8-36(26(18)14-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-11-22(40-2)13-23(12-21)41-15-19-10-24(19)29(38)39;1-16-9-18-7-8-36(26(18)15-25(16)30(32,33)34)28(37)27(17-3-5-20(31)6-4-17)35-21-12-22(40-2)14-24(13-21)41-23-10-19(11-23)29(38)39/h3-6,9,12-15,18,21,28,36H,7-8,10-11,16H2,1-2H3,(H,39,40);2*3-6,9,11-14,19,24,27,35H,7-8,10,15H2,1-2H3,(H,38,39);3-6,9,12-15,19,23,27,35H,7-8,10-11H2,1-2H3,(H,38,39).
What are the key properties of 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid)?
3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) has a molecular weight of 2370.07 g/mol, XLogP of 26.60, 35 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]cyclobutane-1-carboxylic acid;3-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclobutane-1-carboxylic acid;bis(2-[[3-[[1-(4-chlorophenyl)-2-[5-methyl-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]-5-methoxyphenoxy]methyl]cyclopropane-1-carboxylic acid) is sourced from PubChem (CID 167605935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).