(2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid

C129H150N20O23S5 — CID 159779569

About (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid

(2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid (PubChem CID 159779569) has the molecular formula C129H150N20O23S5 and a molecular weight of 2509.07 g/mol. Its IUPAC name is (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid
• PubChem CID: 159779569
• Molecular Formula: C129H150N20O23S5
• Molecular Weight: 2509.07 g/mol
• Exact Mass: 2506.98
• IUPAC Name: (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid
• SMILES: CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.CC(=O)N1CCOC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.COc1cccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCC(=O)O)CC(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cc3ccccc3n2CC#N)cc1
• InChI: InChI=1S/C30H40N4O7S.C27H25N5O3S.C25H27N3O4S.C24H30N4O4S.C23H28N4O5S/c1-17(2)11-22(12-23(35)9-10-26(37)38)28(39)33-19(4)30(41)34-15-24(36)13-25(34)29(40)31-14-20-5-7-21(8-6-20)27-18(3)32-16-42-27;1-17-25(36-16-30-17)19-8-6-18(7-9-19)14-29-26(34)23-13-21(33)15-32(23)27(35)24-12-20-4-2-3-5-22(20)31(24)11-10-28;1-15-20(5-4-6-22(15)32-3)25(31)28-13-19(29)11-21(28)24(30)26-12-17-7-9-18(10-8-17)23-16(2)27-14-33-23;1-15-22(33-14-26-15)18-8-6-17(7-9-18)12-25-23(31)21-11-19(30)13-28(21)24(32)20-5-3-4-10-27(20)16(2)29;1-14-21(33-13-25-14)17-5-3-16(4-6-17)10-24-22(30)19-9-18(29)11-27(19)23(31)20-12-32-8-7-26(20)15(2)28/h5-8,16-17,19,22,24-25,36H,9-15H2,1-4H3,(H,31,40)(H,33,39)(H,37,38);2-9,12,16,21,23,33H,11,13-15H2,1H3,(H,29,34);4-10,14,19,21,29H,11-13H2,1-3H3,(H,26,30);6-9,14,19-21,30H,3-5,10-13H2,1-2H3,(H,25,31);3-6,13,18-20,29H,7-12H2,1-2H3,(H,24,30)/t19-,22+,24+,25-;21-,23+;19-,21+;19-,20+,21+;18-,19+,20+/m01111/s1
• InChIKey: NHEJSBDYUVZSKB-GHSDMIODSA-N
• XLogP: 12.54
• TPSA: 583.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 36
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2509.07
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid?

The IUPAC name of (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid (CID 159779569) is (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid.

What is the SMILES notation for (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid?

The canonical SMILES for (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid is CC(=O)N1CCCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.CC(=O)N1CCOC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1.COc1cccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)c1C.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CCC(=O)O)CC(C)C)cc1.Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cc3ccccc3n2CC#N)cc1.

What is the InChIKey of (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid?

The InChIKey is NHEJSBDYUVZSKB-GHSDMIODSA-N. The full InChI is InChI=1S/C30H40N4O7S.C27H25N5O3S.C25H27N3O4S.C24H30N4O4S.C23H28N4O5S/c1-17(2)11-22(12-23(35)9-10-26(37)38)28(39)33-19(4)30(41)34-15-24(36)13-25(34)29(40)31-14-20-5-7-21(8-6-20)27-18(3)32-16-42-27;1-17-25(36-16-30-17)19-8-6-18(7-9-19)14-29-26(34)23-13-21(33)15-32(23)27(35)24-12-20-4-2-3-5-22(20)31(24)11-10-28;1-15-20(5-4-6-22(15)32-3)25(31)28-13-19(29)11-21(28)24(30)26-12-17-7-9-18(10-8-17)23-16(2)27-14-33-23;1-15-22(33-14-26-15)18-8-6-17(7-9-18)12-25-23(31)21-11-19(30)13-28(21)24(32)20-5-3-4-10-27(20)16(2)29;1-14-21(33-13-25-14)17-5-3-16(4-6-17)10-24-22(30)19-9-18(29)11-27(19)23(31)20-12-32-8-7-26(20)15(2)28/h5-8,16-17,19,22,24-25,36H,9-15H2,1-4H3,(H,31,40)(H,33,39)(H,37,38);2-9,12,16,21,23,33H,11,13-15H2,1H3,(H,29,34);4-10,14,19,21,29H,11-13H2,1-3H3,(H,26,30);6-9,14,19-21,30H,3-5,10-13H2,1-2H3,(H,25,31);3-6,13,18-20,29H,7-12H2,1-2H3,(H,24,30)/t19-,22+,24+,25-;21-,23+;19-,21+;19-,20+,21+;18-,19+,20+/m01111/s1.

What are the key properties of (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid?

(2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid has a molecular weight of 2509.07 g/mol, XLogP of 12.54, 36 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(3S)-4-acetylmorpholine-3-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-1-acetylpiperidine-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[1-(cyanomethyl)indole-2-carbonyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-(3-methoxy-2-methylbenzoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(6R)-6-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]-8-methyl-4-oxononanoic acid is sourced from PubChem (CID 159779569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).