2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C123H103F18N37O4 — CID 158411233

About 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 158411233) has the molecular formula C123H103F18N37O4 and a molecular weight of 2505.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• PubChem CID: 158411233
• Molecular Formula: C123H103F18N37O4
• Molecular Weight: 2505.40 g/mol
• Exact Mass: 2503.87
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
• SMILES: CC(C)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN(C)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCCCC1.Cc1ccc(C)c(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)c1.N#Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12
• InChI: InChI=1S/C22H18F3N7.C22H17F3N6.C21H13F3N6O2.C21H21F3N6.C19H17F3N6O.C18H17F3N6O/c1-32(2)16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(31-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-12-3-4-13(2)14(5-12)8-29-21-30-9-15(7-26)19(31-21)18-11-28-20-17(18)6-16(10-27-20)22(23,24)25;22-21(23,24)13-4-14-15(9-27-19(14)26-8-13)18-12(5-25)7-29-20(30-18)28-6-11-1-2-16-17(3-11)32-10-31-16;1-12(13-5-3-2-4-6-13)29-20-28-9-14(8-25)18(30-20)17-11-27-19-16(17)7-15(10-26-19)21(22,23)24;20-19(21,22)13-5-14-15(10-25-17(14)24-9-13)16-12(6-23)8-27-18(28-16)26-7-11-1-3-29-4-2-11;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h3-7,10-12H,9H2,1-2H3,(H,27,28)(H,29,30,31);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);1-4,7-9H,6,10H2,(H,26,27)(H,28,29,30);7,9-13H,2-6H2,1H3,(H,26,27)(H,28,29,30);5,8-11H,1-4,7H2,(H,24,25)(H,26,27,28);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;;;12-;;14-/m...1.1/s1
• InChIKey: GZIKXHKKSMLAOL-QUCQSTLTSA-N
• XLogP: 26.36
• TPSA: 592.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 26
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2505.40
LogP ≤ 5	26.36
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 158411233) is 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(C)[C@@H](CO)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.CN(C)c1ccc(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)cc1.C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCCCC1.Cc1ccc(C)c(CNc2ncc(C#N)c(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)c1.N#Cc1cnc(NCC2CCOCC2)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.N#Cc1cnc(NCc2ccc3c(c2)OCO3)nc1-c1c[nH]c2ncc(C(F)(F)F)cc12.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

The InChIKey is GZIKXHKKSMLAOL-QUCQSTLTSA-N. The full InChI is InChI=1S/C22H18F3N7.C22H17F3N6.C21H13F3N6O2.C21H21F3N6.C19H17F3N6O.C18H17F3N6O/c1-32(2)16-5-3-13(4-6-16)9-29-21-30-10-14(8-26)19(31-21)18-12-28-20-17(18)7-15(11-27-20)22(23,24)25;1-12-3-4-13(2)14(5-12)8-29-21-30-9-15(7-26)19(31-21)18-11-28-20-17(18)6-16(10-27-20)22(23,24)25;22-21(23,24)13-4-14-15(9-27-19(14)26-8-13)18-12(5-25)7-29-20(30-18)28-6-11-1-2-16-17(3-11)32-10-31-16;1-12(13-5-3-2-4-6-13)29-20-28-9-14(8-25)18(30-20)17-11-27-19-16(17)7-15(10-26-19)21(22,23)24;20-19(21,22)13-5-14-15(10-25-17(14)24-9-13)16-12(6-23)8-27-18(28-16)26-7-11-1-3-29-4-2-11;1-9(2)14(8-28)26-17-25-5-10(4-22)15(27-17)13-7-24-16-12(13)3-11(6-23-16)18(19,20)21/h3-7,10-12H,9H2,1-2H3,(H,27,28)(H,29,30,31);3-6,9-11H,8H2,1-2H3,(H,27,28)(H,29,30,31);1-4,7-9H,6,10H2,(H,26,27)(H,28,29,30);7,9-13H,2-6H2,1H3,(H,26,27)(H,28,29,30);5,8-11H,1-4,7H2,(H,24,25)(H,26,27,28);3,5-7,9,14,28H,8H2,1-2H3,(H,23,24)(H,25,26,27)/t;;;12-;;14-/m...1.1/s1.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?

2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 2505.40 g/mol, XLogP of 26.36, 26 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(1R)-1-cyclohexylethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[4-(dimethylamino)phenyl]methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[(2,5-dimethylphenyl)methylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile;2-(oxan-4-ylmethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 158411233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).