(2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide

C125H171N9O29 — CID 158907523

About (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide

(2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 158907523) has the molecular formula C125H171N9O29 and a molecular weight of 2263.78 g/mol. Its IUPAC name is (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 158907523
• Molecular Formula: C125H171N9O29
• Molecular Weight: 2263.78 g/mol
• Exact Mass: 2262.22
• IUPAC Name: (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)[C@@H]2CNC(=O)C2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)[C@H]2CNC(=O)C2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)[C@@H](C)CC(=O)C2CCC(O)CC2)C(=O)C[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC2CC=CC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C33H45NO8.C32H44N2O7.2C30H41N3O7/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-22(16-26(35)20-34-12-14-40-15-13-34)31(38)33-28(18-24-8-10-27(39-3)11-9-24)29(36)19-25(17-23-6-4-5-7-23)30(37)32(2)21-41-32;2*1-18(32-29(38)22-15-26(35)31-16-22)25(34)14-21(12-20-8-10-23(39-3)11-9-20)28(37)33-24(13-19-6-4-5-7-19)27(36)30(2)17-40-30/h6,8,13,17,20,23-26,35,38H,4-5,7,9-12,14-16,18-19H2,1-3H3,(H,34,40);4-5,8-11,22-23,25,28H,6-7,12-21H2,1-3H3,(H,33,38);2*8-11,18-19,21-22,24H,4-7,12-17H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t20-,23?,24+,25?,26-,33+;22-,25-,28+,32-;18-,21-,22+,24+,30-;18-,21-,22-,24+,30-/m0111/s1
• InChIKey: JGFQZQYCRSZEFC-FFMZAEHHSA-N
• XLogP: 10.70
• TPSA: 543.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 59
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2263.78
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 158907523) is (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)[C@@H]2CNC(=O)C2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](CC(=O)[C@@H](C)NC(=O)[C@H]2CNC(=O)C2)C(=O)N[C@@H](CC2CCCC2)C(=O)[C@@]2(C)CO2)cc1.COc1ccc(C[C@H](NC(=O)[C@@H](C)CC(=O)C2CCC(O)CC2)C(=O)C[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1O.COc1ccc(C[C@H](NC(=O)[C@H](C)CC(=O)CN2CCOCC2)C(=O)C[C@@H](CC2CC=CC2)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is JGFQZQYCRSZEFC-FFMZAEHHSA-N. The full InChI is InChI=1S/C33H45NO8.C32H44N2O7.2C30H41N3O7/c1-20(14-27(36)23-9-11-25(35)12-10-23)32(40)34-26(16-22-8-13-30(41-3)29(38)17-22)28(37)18-24(15-21-6-4-5-7-21)31(39)33(2)19-42-33;1-22(16-26(35)20-34-12-14-40-15-13-34)31(38)33-28(18-24-8-10-27(39-3)11-9-24)29(36)19-25(17-23-6-4-5-7-23)30(37)32(2)21-41-32;2*1-18(32-29(38)22-15-26(35)31-16-22)25(34)14-21(12-20-8-10-23(39-3)11-9-20)28(37)33-24(13-19-6-4-5-7-19)27(36)30(2)17-40-30/h6,8,13,17,20,23-26,35,38H,4-5,7,9-12,14-16,18-19H2,1-3H3,(H,34,40);4-5,8-11,22-23,25,28H,6-7,12-21H2,1-3H3,(H,33,38);2*8-11,18-19,21-22,24H,4-7,12-17H2,1-3H3,(H,31,35)(H,32,38)(H,33,37)/t20-,23?,24+,25?,26-,33+;22-,25-,28+,32-;18-,21-,22+,24+,30-;18-,21-,22-,24+,30-/m0111/s1.

What are the key properties of (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide?

(2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 2263.78 g/mol, XLogP of 10.70, 59 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,5R)-5-(cyclopenten-1-ylmethyl)-1-(3-hydroxy-4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-4-(4-hydroxycyclohexyl)-2-methyl-4-oxobutanamide;(2R)-N-[(2S,5R)-5-(cyclopent-3-en-1-ylmethyl)-1-(4-methoxyphenyl)-6-[(2R)-2-methyloxiran-2-yl]-3,6-dioxohexan-2-yl]-2-methyl-5-morpholin-4-yl-4-oxopentanamide;(3S)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide;(3R)-N-[(2R,5R)-6-[[(2S)-3-cyclopentyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]amino]-5-[(4-methoxyphenyl)methyl]-3,6-dioxohexan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 158907523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).