(3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C114H132Cl6FN19O37 — CID 161480790

About (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 161480790) has the molecular formula C114H132Cl6FN19O37 and a molecular weight of 2592.12 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• PubChem CID: 161480790
• Molecular Formula: C114H132Cl6FN19O37
• Molecular Weight: 2592.12 g/mol
• Exact Mass: 2587.71
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
• SMILES: C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/2C19H21Cl2N3O6.C19H21ClFN3O6.C19H22ClN3O6.C19H24N4O6.C19H23N3O7/c1-10(22-17(28)11-4-5-13(20)14(21)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27;1-10(22-17(28)11-5-12(20)7-13(21)6-11)19(30)24-4-2-3-15(24)18(29)23-14(9-25)8-16(26)27;1-10(22-17(28)11-4-5-14(21)13(20)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27;1-11(21-17(27)12-4-2-5-13(20)8-12)19(29)23-7-3-6-15(23)18(28)22-14(10-24)9-16(25)26;1-12(20-19(29)22-13-6-3-2-4-7-13)18(28)23-9-5-8-15(23)17(27)21-14(11-24)10-16(25)26;1-12(20-19(28)29-14-6-3-2-4-7-14)18(27)22-9-5-8-15(22)17(26)21-13(11-23)10-16(24)25/h4-5,7,9-10,12,15H,2-3,6,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);5-7,9-10,14-15H,2-4,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);4-5,7,9-10,12,15H,2-3,6,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);2,4-5,8,10-11,14-15H,3,6-7,9H2,1H3,(H,21,27)(H,22,28)(H,25,26);2-4,6-7,11-12,14-15H,5,8-10H2,1H3,(H,21,27)(H,25,26)(H2,20,22,29);2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,20,28)(H,21,26)(H,24,25)/t10-,12-,15-;10-,14-,15-;10-,12-,15-;11-,14-,15-;12-,14-,15-;12-,13-,15-/m000000/s1
• InChIKey: WEICMMNFGBIGJV-DUBUSNHZSA-N
• XLogP: 4.54
• TPSA: 818.54 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 48
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2592.12
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 161480790) is (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)Oc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1ccc(F)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

The InChIKey is WEICMMNFGBIGJV-DUBUSNHZSA-N. The full InChI is InChI=1S/2C19H21Cl2N3O6.C19H21ClFN3O6.C19H22ClN3O6.C19H24N4O6.C19H23N3O7/c1-10(22-17(28)11-4-5-13(20)14(21)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27;1-10(22-17(28)11-5-12(20)7-13(21)6-11)19(30)24-4-2-3-15(24)18(29)23-14(9-25)8-16(26)27;1-10(22-17(28)11-4-5-14(21)13(20)7-11)19(30)24-6-2-3-15(24)18(29)23-12(9-25)8-16(26)27;1-11(21-17(27)12-4-2-5-13(20)8-12)19(29)23-7-3-6-15(23)18(28)22-14(10-24)9-16(25)26;1-12(20-19(29)22-13-6-3-2-4-7-13)18(28)23-9-5-8-15(23)17(27)21-14(11-24)10-16(25)26;1-12(20-19(28)29-14-6-3-2-4-7-14)18(27)22-9-5-8-15(22)17(26)21-13(11-23)10-16(24)25/h4-5,7,9-10,12,15H,2-3,6,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);5-7,9-10,14-15H,2-4,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);4-5,7,9-10,12,15H,2-3,6,8H2,1H3,(H,22,28)(H,23,29)(H,26,27);2,4-5,8,10-11,14-15H,3,6-7,9H2,1H3,(H,21,27)(H,22,28)(H,25,26);2-4,6-7,11-12,14-15H,5,8-10H2,1H3,(H,21,27)(H,25,26)(H2,20,22,29);2-4,6-7,11-13,15H,5,8-10H2,1H3,(H,20,28)(H,21,26)(H,24,25)/t10-,12-,15-;10-,14-,15-;10-,12-,15-;11-,14-,15-;12-,14-,15-;12-,13-,15-/m000000/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 2592.12 g/mol, XLogP of 4.54, 48 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[(3-chlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,4-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid;(3S)-4-oxo-3-[[(2S)-1-[(2S)-2-(phenylcarbamoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 161480790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).