2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

C119H144F4N42O9S — CID 159587276

About 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile

2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (PubChem CID 159587276) has the molecular formula C119H144F4N42O9S and a molecular weight of 2414.80 g/mol. Its IUPAC name is 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
• PubChem CID: 159587276
• Molecular Formula: C119H144F4N42O9S
• Molecular Weight: 2414.80 g/mol
• Exact Mass: 2413.18
• IUPAC Name: 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile
• SMILES: CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1)C1COC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccccc5F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccccc5C#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5)cccn4n3)cn2)CC1
• InChI: InChI=1S/C31H40F3N11O3.C30H35FN10O2.C30H35N11O.C28H34N10O3S/c1-39(25-18-48-19-25)22-6-9-40(10-7-22)27(46)17-43-14-21(11-35-43)36-29-37-28-26(3-2-8-44(28)38-29)41-15-23-4-5-24(16-41)45(23)30(47)42-12-20(13-42)31(32,33)34;1-36-11-13-37(14-12-36)28(43)20-39-17-22(16-32-39)33-30-34-29-26(7-4-10-40(29)35-30)38-18-23-8-9-24(19-38)41(23)27(42)15-21-5-2-3-6-25(21)31;1-36-11-13-37(14-12-36)28(42)21-39-18-24(16-32-39)33-30-34-29-27(7-4-10-41(29)35-30)38-19-25-8-9-26(20-38)40(25)17-23-6-3-2-5-22(23)15-31;1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24/h2-3,8,11,14,20,22-25H,4-7,9-10,12-13,15-19H2,1H3,(H,36,38);2-7,10,16-17,23-24H,8-9,11-15,18-20H2,1H3,(H,33,35);2-7,10,16,18,25-26H,8-9,11-14,17,19-21H2,1H3,(H,33,35);2-8,11,16-17,22-23H,9-10,12-15,18-20H2,1H3,(H,30,32)
• InChIKey: MJTXPJWYBKOLHO-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 464.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 43
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2414.80
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?

The IUPAC name of 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile (CID 159587276) is 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?

The canonical SMILES for 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is CN(C1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)N5CC(C(F)(F)F)C5)cccn4n3)cn2)CC1)C1COC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6C(=O)Cc5ccccc5F)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6Cc5ccccc5C#N)cccn4n3)cn2)CC1.CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC6CCC(C5)N6S(=O)(=O)c5ccccc5)cccn4n3)cn2)CC1.

What is the InChIKey of 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?

The InChIKey is MJTXPJWYBKOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N11O3.C30H35FN10O2.C30H35N11O.C28H34N10O3S/c1-39(25-18-48-19-25)22-6-9-40(10-7-22)27(46)17-43-14-21(11-35-43)36-29-37-28-26(3-2-8-44(28)38-29)41-15-23-4-5-24(16-41)45(23)30(47)42-12-20(13-42)31(32,33)34;1-36-11-13-37(14-12-36)28(43)20-39-17-22(16-32-39)33-30-34-29-26(7-4-10-40(29)35-30)38-18-23-8-9-24(19-38)41(23)27(42)15-21-5-2-3-6-25(21)31;1-36-11-13-37(14-12-36)28(42)21-39-18-24(16-32-39)33-30-34-29-27(7-4-10-41(29)35-30)38-19-25-8-9-26(20-38)40(25)17-23-6-3-2-5-22(23)15-31;1-33-12-14-34(15-13-33)26(39)20-36-17-21(16-29-36)30-28-31-27-25(8-5-11-37(27)32-28)35-18-22-9-10-23(19-35)38(22)42(40,41)24-6-3-2-4-7-24/h2-3,8,11,14,20,22-25H,4-7,9-10,12-13,15-19H2,1H3,(H,36,38);2-7,10,16-17,23-24H,8-9,11-15,18-20H2,1H3,(H,33,35);2-7,10,16,18,25-26H,8-9,11-14,17,19-21H2,1H3,(H,33,35);2-8,11,16-17,22-23H,9-10,12-15,18-20H2,1H3,(H,30,32).

What are the key properties of 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile?

2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile has a molecular weight of 2414.80 g/mol, XLogP of 7.92, 28 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[8-[8-(benzenesulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone;2-(2-fluorophenyl)-1-[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone;1-[4-[methyl(oxetan-3-yl)amino]piperidin-1-yl]-2-[4-[[8-[8-[3-(trifluoromethyl)azetidine-1-carbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]ethanone;2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]benzonitrile is sourced from PubChem (CID 159587276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).