(4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C156H157Cl8N21O24 — CID 157166182

About (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157166182) has the molecular formula C156H157Cl8N21O24 and a molecular weight of 2993.72 g/mol. Its IUPAC name is (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

• Compound Name: (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• PubChem CID: 157166182
• Molecular Formula: C156H157Cl8N21O24
• Molecular Weight: 2993.72 g/mol
• Exact Mass: 2987.92
• IUPAC Name: (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• SMILES: Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CN(CCO)CCO)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)Cn3ccnn3)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)CN(CCO)CCO)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)Cn2ccnn2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)Cn2cncn2)cc1
• InChI: InChI=1S/C33H38ClN3O6.C32H35Cl2N3O6.C31H30ClN5O4.2C30H27Cl2N5O4/c1-22-2-7-27(8-3-22)43-33(41)37-14-12-28-29-20-24(34)6-11-30(29)35-31(28)32(37)23-4-9-26(10-5-23)42-19-13-25(40)21-36(15-17-38)16-18-39;33-22-3-8-26(9-4-22)43-32(41)37-13-11-27-28-19-23(34)5-10-29(28)35-30(27)31(37)21-1-6-25(7-2-21)42-18-12-24(40)20-36(14-16-38)15-17-39;1-20-2-7-25(8-3-20)41-31(39)37-15-12-26-27-18-22(32)6-11-28(27)34-29(26)30(37)21-4-9-24(10-5-21)40-17-13-23(38)19-36-16-14-33-35-36;31-20-3-8-24(9-4-20)41-30(39)37-14-11-25-26-17-21(32)5-10-27(26)34-28(25)29(37)19-1-6-23(7-2-19)40-16-12-22(38)18-36-15-13-33-35-36;31-20-3-8-24(9-4-20)41-30(39)37-13-11-25-26-15-21(32)5-10-27(26)35-28(25)29(37)19-1-6-23(7-2-19)40-14-12-22(38)16-36-18-33-17-34-36/h2-11,20,25,32,35,38-40H,12-19,21H2,1H3;1-10,19,24,31,35,38-40H,11-18,20H2;2-11,14,16,18,23,30,34,38H,12-13,15,17,19H2,1H3;1-10,13,15,17,22,29,34,38H,11-12,14,16,18H2;1-10,15,17-18,22,29,35,38H,11-14,16H2/t25?,32-;24?,31-;23?,30-;2*22?,29-/m00000/s1
• InChIKey: AMYBJBVXIFNVPK-PGTCFPOOSA-N
• XLogP: 27.51
• TPSA: 553.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 35
• Rotatable Bonds: 48
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2993.72
LogP ≤ 5	27.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The IUPAC name of (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157166182) is (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

What is the SMILES notation for (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The canonical SMILES for (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)CN(CCO)CCO)cc2)cc1.Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)[C@@H]2c2ccc(OCCC(O)Cn3ccnn3)cc2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)CN(CCO)CCO)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)Cn2ccnn2)cc1.O=C(Oc1ccc(Cl)cc1)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1ccc(OCCC(O)Cn2cncn2)cc1.

What is the InChIKey of (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

The InChIKey is AMYBJBVXIFNVPK-PGTCFPOOSA-N. The full InChI is InChI=1S/C33H38ClN3O6.C32H35Cl2N3O6.C31H30ClN5O4.2C30H27Cl2N5O4/c1-22-2-7-27(8-3-22)43-33(41)37-14-12-28-29-20-24(34)6-11-30(29)35-31(28)32(37)23-4-9-26(10-5-23)42-19-13-25(40)21-36(15-17-38)16-18-39;33-22-3-8-26(9-4-22)43-32(41)37-13-11-27-28-19-23(34)5-10-29(28)35-30(27)31(37)21-1-6-25(7-2-21)42-18-12-24(40)20-36(14-16-38)15-17-39;1-20-2-7-25(8-3-20)41-31(39)37-15-12-26-27-18-22(32)6-11-28(27)34-29(26)30(37)21-4-9-24(10-5-21)40-17-13-23(38)19-36-16-14-33-35-36;31-20-3-8-24(9-4-20)41-30(39)37-14-11-25-26-17-21(32)5-10-27(26)34-28(25)29(37)19-1-6-23(7-2-19)40-16-12-22(38)18-36-15-13-33-35-36;31-20-3-8-24(9-4-20)41-30(39)37-13-11-25-26-15-21(32)5-10-27(26)35-28(25)29(37)19-1-6-23(7-2-19)40-14-12-22(38)16-36-18-33-17-34-36/h2-11,20,25,32,35,38-40H,12-19,21H2,1H3;1-10,19,24,31,35,38-40H,11-18,20H2;2-11,14,16,18,23,30,34,38H,12-13,15,17,19H2,1H3;1-10,13,15,17,22,29,34,38H,11-12,14,16,18H2;1-10,15,17-18,22,29,35,38H,11-14,16H2/t25?,32-;24?,31-;23?,30-;2*22?,29-/m00000/s1.

What are the key properties of (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?

(4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 2993.72 g/mol, XLogP of 27.51, 48 rotatable bonds, 14 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chlorophenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-chlorophenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(1,2,4-triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-1-[4-[4-[bis(2-hydroxyethyl)amino]-3-hydroxybutoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;(4-methylphenyl) (1S)-6-chloro-1-[4-[3-hydroxy-4-(triazol-1-yl)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157166182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).