3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C136H141F4N33O13S2 — CID 161013686

About 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 161013686) has the molecular formula C136H141F4N33O13S2 and a molecular weight of 2585.97 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• PubChem CID: 161013686
• Molecular Formula: C136H141F4N33O13S2
• Molecular Weight: 2585.97 g/mol
• Exact Mass: 2584.08
• IUPAC Name: 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
• SMILES: CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(=O)[nH]c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-n4nc(C)ccc4=O)s3)CC2)C1.NCC1(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
• InChI: InChI=1S/C37H40N8O4S2.C36H34FN9O2.C34H35N9O4.C29H32F3N7O3/c1-23(2)49-31-10-6-26(20-38-31)35-28-19-27(7-8-29(28)40-41-35)39-36(48)37(50-4)15-18-43(22-37)21-33(47)44-16-13-25(14-17-44)30-9-12-34(51-30)45-32(46)11-5-24(3)42-45;1-48-36(35-40-21-26-19-31-29(20-30(26)41-35)33(43-42-31)24-3-7-27(37)8-4-24)11-14-44(23-36)22-32(47)46-17-15-45(16-18-46)28-9-5-25(6-10-28)34-38-12-2-13-39-34;1-41-21-36-32(40-41)24-5-3-22(4-6-24)23-11-14-43(15-12-23)30(45)19-42-16-13-34(20-42,47-2)33(46)37-26-8-9-28-27(17-26)31(39-38-28)25-7-10-29(44)35-18-25;30-29(31,32)23-16-21(4-7-24(23)40)36-27(42)28(18-33)8-11-37(19-28)17-25(41)39-14-12-38(13-15-39)22-5-2-20(3-6-22)26-34-9-1-10-35-26/h5-13,19-20,23H,14-18,21-22H2,1-4H3,(H,39,48)(H,40,41);2-10,12-13,19-21H,11,14-18,22-23H2,1H3,(H,42,43);3-11,17-18,21H,12-16,19-20H2,1-2H3,(H,35,44)(H,37,46)(H,38,39);1-7,9-10,16,40H,8,11-15,17-19,33H2,(H,36,42)/t37-;36-;34-;/m000./s1
• InChIKey: TXLFQVWUGWZYAZ-BEQSSOLMSA-N
• XLogP: 15.92
• TPSA: 536.65 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2585.97
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 161013686) is 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(=O)[nH]c4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1.CO[C@@]1(c2ncc3cc4[nH]nc(-c5ccc(F)cc5)c4cc3n2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-n4nc(C)ccc4=O)s3)CC2)C1.NCC1(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1.

What is the InChIKey of 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

The InChIKey is TXLFQVWUGWZYAZ-BEQSSOLMSA-N. The full InChI is InChI=1S/C37H40N8O4S2.C36H34FN9O2.C34H35N9O4.C29H32F3N7O3/c1-23(2)49-31-10-6-26(20-38-31)35-28-19-27(7-8-29(28)40-41-35)39-36(48)37(50-4)15-18-43(22-37)21-33(47)44-16-13-25(14-17-44)30-9-12-34(51-30)45-32(46)11-5-24(3)42-45;1-48-36(35-40-21-26-19-31-29(20-30(26)41-35)33(43-42-31)24-3-7-27(37)8-4-24)11-14-44(23-36)22-32(47)46-17-15-45(16-18-46)28-9-5-25(6-10-28)34-38-12-2-13-39-34;1-41-21-36-32(40-41)24-5-3-22(4-6-24)23-11-14-43(15-12-23)30(45)19-42-16-13-34(20-42,47-2)33(46)37-26-8-9-28-27(17-26)31(39-38-28)25-7-10-29(44)35-18-25;30-29(31,32)23-16-21(4-7-24(23)40)36-27(42)28(18-33)8-11-37(19-28)17-25(41)39-14-12-38(13-15-39)22-5-2-20(3-6-22)26-34-9-1-10-35-26/h5-13,19-20,23H,14-18,21-22H2,1-4H3,(H,39,48)(H,40,41);2-10,12-13,19-21H,11,14-18,22-23H2,1H3,(H,42,43);3-11,17-18,21H,12-16,19-20H2,1-2H3,(H,35,44)(H,37,46)(H,38,39);1-7,9-10,16,40H,8,11-15,17-19,33H2,(H,36,42)/t37-;36-;34-;/m000./s1.

What are the key properties of 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?

3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 2585.97 g/mol, XLogP of 15.92, 32 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(aminomethyl)-N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxamide;2-[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]-3-methoxypyrrolidin-1-yl]-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;(3S)-3-methoxy-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-oxo-1H-pyridin-3-yl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[2-[4-[5-(3-methyl-6-oxopyridazin-1-yl)thiophen-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161013686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).