1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

C143H155Cl2F7N28O17S — CID 159882300

About 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone

1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 159882300) has the molecular formula C143H155Cl2F7N28O17S and a molecular weight of 2773.95 g/mol. Its IUPAC name is 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 159882300
• Molecular Formula: C143H155Cl2F7N28O17S
• Molecular Weight: 2773.95 g/mol
• Exact Mass: 2771.11
• IUPAC Name: 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc5ccc(C)cc5s4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CC5COCC5C4)cc3C(F)(F)F)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cc(C(F)(F)F)ccn4)c3)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(C)cn4)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(C)cn4)c3)C[C@H]2C)n1.CC(=O)c1nn(C(=O)N2CCN(Cc3cc(F)cc(Oc4ccc(Cl)cc4)c3)CC2)cc1Cl
• InChI: InChI=1S/C24H28F3N5O3.C24H24F3N5O3.2C24H27N5O3.C24H28N4O2S.C23H21Cl2FN4O3/c1-16(33)22-4-5-32(28-22)23(34)30-8-6-29(7-9-30)11-17-2-3-20(10-21(17)24(25,26)27)31-12-18-14-35-15-19(18)13-31;1-16-14-30(10-11-31(16)23(34)32-9-7-21(29-32)17(2)33)15-18-4-3-5-20(12-18)35-22-13-19(6-8-28-22)24(25,26)27;2*1-17-7-8-23(25-14-17)32-21-6-4-5-20(13-21)16-27-11-12-28(18(2)15-27)24(31)29-10-9-22(26-29)19(3)30;1-17-3-4-19-14-20(31-22(19)13-17)15-26-10-6-24(16-26)7-11-27(12-8-24)23(30)28-9-5-21(25-28)18(2)29;1-15(31)22-21(25)14-30(27-22)23(32)29-8-6-28(7-9-29)13-16-10-18(26)12-20(11-16)33-19-4-2-17(24)3-5-19/h2-5,10,18-19H,6-9,11-15H2,1H3;3-9,12-13,16H,10-11,14-15H2,1-2H3;2*4-10,13-14,18H,11-12,15-16H2,1-3H3;3-5,9,13-14H,6-8,10-12,15-16H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3/t;16-;2*18-;;/m.110../s1
• InChIKey: NTRGRVUSLWDYOC-NCBLVECLSA-N
• XLogP: 24.63
• TPSA: 438.70 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2773.95
LogP ≤ 5	24.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone (CID 159882300) is 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cc5ccc(C)cc5s4)C3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3ccc(N4CC5COCC5C4)cc3C(F)(F)F)CC2)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4cc(C(F)(F)F)ccn4)c3)C[C@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(C)cn4)c3)C[C@@H]2C)n1.CC(=O)c1ccn(C(=O)N2CCN(Cc3cccc(Oc4ccc(C)cn4)c3)C[C@H]2C)n1.CC(=O)c1nn(C(=O)N2CCN(Cc3cc(F)cc(Oc4ccc(Cl)cc4)c3)CC2)cc1Cl.

What is the InChIKey of 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is NTRGRVUSLWDYOC-NCBLVECLSA-N. The full InChI is InChI=1S/C24H28F3N5O3.C24H24F3N5O3.2C24H27N5O3.C24H28N4O2S.C23H21Cl2FN4O3/c1-16(33)22-4-5-32(28-22)23(34)30-8-6-29(7-9-30)11-17-2-3-20(10-21(17)24(25,26)27)31-12-18-14-35-15-19(18)13-31;1-16-14-30(10-11-31(16)23(34)32-9-7-21(29-32)17(2)33)15-18-4-3-5-20(12-18)35-22-13-19(6-8-28-22)24(25,26)27;2*1-17-7-8-23(25-14-17)32-21-6-4-5-20(13-21)16-27-11-12-28(18(2)15-27)24(31)29-10-9-22(26-29)19(3)30;1-17-3-4-19-14-20(31-22(19)13-17)15-26-10-6-24(16-26)7-11-27(12-8-24)23(30)28-9-5-21(25-28)18(2)29;1-15(31)22-21(25)14-30(27-22)23(32)29-8-6-28(7-9-29)13-16-10-18(26)12-20(11-16)33-19-4-2-17(24)3-5-19/h2-5,10,18-19H,6-9,11-15H2,1H3;3-9,12-13,16H,10-11,14-15H2,1-2H3;2*4-10,13-14,18H,11-12,15-16H2,1-3H3;3-5,9,13-14H,6-8,10-12,15-16H2,1-2H3;2-5,10-12,14H,6-9,13H2,1H3/t;16-;2*18-;;/m.110../s1.

What are the key properties of 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2773.95 g/mol, XLogP of 24.63, 27 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[4-[[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)-5-fluorophenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[2-[(6-methyl-1-benzothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[(5-methyl-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R)-2-methyl-4-[[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 159882300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).