1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one

C117H153Cl5F5N13O6 — CID 160632943

IUPAC1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
SMILESCC1(F)CCC(CCC(=O)c2cn(C3CN(C4CC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(C3CC4(CNC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1.CN1CCCC1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CN1CCC[C@H]1Cn1cc(C(=O)NCC2(O)CCC(C)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H30ClFN2O.C24H32ClFN2O.C23H31ClFN3O2.C23H29ClFN3O.C23H31ClFN3O/c1-24(26)11-9-16(10-12-24)5-8-22(29)19-15-28(18-13-27(14-18)17-6-7-17)21-4-2-3-20(25)23(19)21;1-24(26)12-10-17(11-13-24)8-9-22(29)19-16-28(15-18-5-4-14-27(18)2)21-7-3-6-20(25)23(19)21;1-22(25)8-10-23(30,11-9-22)15-26-21(29)17-14-28(13-16-5-4-12-27(16)2)19-7-3-6-18(24)20(17)19;1-22(25)7-5-15(6-8-22)11-27-21(29)17-12-28(16-9-23(10-16)13-26-14-23)19-4-2-3-18(24)20(17)19;1-23(25)10-8-16(9-11-23)13-27-22(29)18-15-28(14-17-5-2-3-12-26-17)20-7-4-6-19(24)21(18)20/h2-4,15-18H,5-14H2,1H3;3,6-7,16-18H,4-5,8-15H2,1-2H3;3,6-7,14,16,30H,4-5,8-13,15H2,1-2H3,(H,26,29);2-4,12,15-16,26H,5-11,13-14H2,1H3,(H,27,29);4,6-7,15-17,26H,2-3,5,8-14H2,1H3,(H,27,29)/t;;16-,22?,23?;;/m..0../s1
InChIKeyRIDRCJICBOIAOK-JCULCOAWSA-N
MW2109.85 g/mol
LogP26.57
Rot. Bonds26

About 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one

1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one (PubChem CID 160632943) has the molecular formula C117H153Cl5F5N13O6 and a molecular weight of 2109.85 g/mol. Its IUPAC name is 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one.

Molecular Properties

Compound Name1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
PubChem CID160632943
Molecular FormulaC117H153Cl5F5N13O6
Molecular Weight2109.85 g/mol
Exact Mass2106.04
IUPAC Name1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one
SMILESCC1(F)CCC(CCC(=O)c2cn(C3CN(C4CC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(C3CC4(CNC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1.CN1CCCC1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CN1CCC[C@H]1Cn1cc(C(=O)NCC2(O)CCC(C)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H30ClFN2O.C24H32ClFN2O.C23H31ClFN3O2.C23H29ClFN3O.C23H31ClFN3O/c1-24(26)11-9-16(10-12-24)5-8-22(29)19-15-28(18-13-27(14-18)17-6-7-17)21-4-2-3-20(25)23(19)21;1-24(26)12-10-17(11-13-24)8-9-22(29)19-16-28(15-18-5-4-14-27(18)2)21-7-3-6-20(25)23(19)21;1-22(25)8-10-23(30,11-9-22)15-26-21(29)17-14-28(13-16-5-4-12-27(16)2)19-7-3-6-18(24)20(17)19;1-22(25)7-5-15(6-8-22)11-27-21(29)17-12-28(16-9-23(10-16)13-26-14-23)19-4-2-3-18(24)20(17)19;1-23(25)10-8-16(9-11-23)13-27-22(29)18-15-28(14-17-5-2-3-12-26-17)20-7-4-6-19(24)21(18)20/h2-4,15-18H,5-14H2,1H3;3,6-7,16-18H,4-5,8-15H2,1-2H3;3,6-7,14,16,30H,4-5,8-13,15H2,1-2H3,(H,26,29);2-4,12,15-16,26H,5-11,13-14H2,1H3,(H,27,29);4,6-7,15-17,26H,2-3,5,8-14H2,1H3,(H,27,29)/t;;16-,22?,23?;;/m..0../s1
InChIKeyRIDRCJICBOIAOK-JCULCOAWSA-N
XLogP26.57
TPSA200.10 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002109.85
LogP ≤ 526.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one with MolForge

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Related Compounds

4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
CID 121393388
(5R)-5-[[4-chloro-3-[3-(4,4-difluorocyclohexyl)propanoyl]indol-1-yl]methyl]pyrrolidin-2-one
CID 146747545
4-chloro-N-[(4,4-difluoro-1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121393263
1-[4-chloro-1-[(4-methylmorpholin-2-yl)methyl]indol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 147183713
N-[[(1S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-4-chloro-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-(2-cyclopentyl-2-methylpropyl)-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-1-hydroxy-3,4-dimethylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-(oxolan-3-yl)indole-3-carboxamide
CID 159902782
1-[1-(2-aminoethyl)-4-chloroindol-3-yl]-3-(4,4-difluorocyclohexyl)propan-1-one
CID 148986421
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121407315
4-chloro-N-(cyclohexylmethyl)-1-(oxolan-3-yl)indole-3-carboxamide
CID 121393387
N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(2-hydroxyethyl)-4-(trifluoromethyl)indole-3-carboxamide
CID 145106803
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 121393286
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
CID 121393322
4-chloro-N-[[(1S,3S)-3-ethenyl-1-hydroxycyclohexyl]methyl]-1-(2-methoxyethyl)indole-3-carboxamide
CID 138752531

Frequently Asked Questions

What is the IUPAC name of 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one?
The IUPAC name of 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one (CID 160632943) is 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one.
What is the SMILES notation for 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one?
The canonical SMILES for 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one is CC1(F)CCC(CCC(=O)c2cn(C3CN(C4CC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(C3CC4(CNC4)C3)c3cccc(Cl)c23)CC1.CC1(F)CCC(CNC(=O)c2cn(CC3CCCCN3)c3cccc(Cl)c23)CC1.CN1CCCC1Cn1cc(C(=O)CCC2CCC(C)(F)CC2)c2c(Cl)cccc21.CN1CCC[C@H]1Cn1cc(C(=O)NCC2(O)CCC(C)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one?
The InChIKey is RIDRCJICBOIAOK-JCULCOAWSA-N. The full InChI is InChI=1S/C24H30ClFN2O.C24H32ClFN2O.C23H31ClFN3O2.C23H29ClFN3O.C23H31ClFN3O/c1-24(26)11-9-16(10-12-24)5-8-22(29)19-15-28(18-13-27(14-18)17-6-7-17)21-4-2-3-20(25)23(19)21;1-24(26)12-10-17(11-13-24)8-9-22(29)19-16-28(15-18-5-4-14-27(18)2)21-7-3-6-20(25)23(19)21;1-22(25)8-10-23(30,11-9-22)15-26-21(29)17-14-28(13-16-5-4-12-27(16)2)19-7-3-6-18(24)20(17)19;1-22(25)7-5-15(6-8-22)11-27-21(29)17-12-28(16-9-23(10-16)13-26-14-23)19-4-2-3-18(24)20(17)19;1-23(25)10-8-16(9-11-23)13-27-22(29)18-15-28(14-17-5-2-3-12-26-17)20-7-4-6-19(24)21(18)20/h2-4,15-18H,5-14H2,1H3;3,6-7,16-18H,4-5,8-15H2,1-2H3;3,6-7,14,16,30H,4-5,8-13,15H2,1-2H3,(H,26,29);2-4,12,15-16,26H,5-11,13-14H2,1H3,(H,27,29);4,6-7,15-17,26H,2-3,5,8-14H2,1H3,(H,27,29)/t;;16-,22?,23?;;/m..0../s1.
What are the key properties of 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one?
1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one has a molecular weight of 2109.85 g/mol, XLogP of 26.57, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azaspiro[3.3]heptan-6-yl)-4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]indole-3-carboxamide;1-[4-chloro-1-(1-cyclopropylazetidin-3-yl)indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one;4-chloro-N-[(4-fluoro-1-hydroxy-4-methylcyclohexyl)methyl]-1-[[(2S)-1-methylpyrrolidin-2-yl]methyl]indole-3-carboxamide;4-chloro-N-[(4-fluoro-4-methylcyclohexyl)methyl]-1-(piperidin-2-ylmethyl)indole-3-carboxamide;1-[4-chloro-1-[(1-methylpyrrolidin-2-yl)methyl]indol-3-yl]-3-(4-fluoro-4-methylcyclohexyl)propan-1-one is sourced from PubChem (CID 160632943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).