1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

C134H154Cl5F6N29O13 — CID 161093438

About 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone

1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 161093438) has the molecular formula C134H154Cl5F6N29O13 and a molecular weight of 2670.15 g/mol. Its IUPAC name is 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
• PubChem CID: 161093438
• Molecular Formula: C134H154Cl5F6N29O13
• Molecular Weight: 2670.15 g/mol
• Exact Mass: 2666.06
• IUPAC Name: 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone
• SMILES: CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3-c3nn[nH]n3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cnccc4C)C3)CC2)n1.CC(=O)c1nn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)cc1C.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)cc1C.CC(=O)c1nn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1C.CC(=O)c1nn(C(=O)N2C[C@H]3CC(N(C)Cc4ccccc4Cl)C[C@H]3C2)cc1Cl
• InChI: InChI=1S/C24H25ClN4O3.C23H26ClF3N4O2.C23H28N8O2.C22H24ClF3N4O2.C21H24Cl2N4O2.C21H27N5O2/c1-17-15-29(26-23(17)18(2)30)24(31)28-12-10-27(11-13-28)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-15-12-31(28-20(15)16(2)32)21(33)30-9-6-22(7-10-30)5-8-29(14-22)13-17-11-18(24)3-4-19(17)23(25,26)27;1-16-4-5-18(19(14-16)21-24-27-28-25-21)15-30-10-3-7-23(30)8-12-29(13-9-23)22(33)31-11-6-20(26-31)17(2)32;1-14-10-30(27-19(14)15(2)31)20(32)29-7-5-21(6-8-29)12-28(13-21)11-16-9-17(23)3-4-18(16)22(24,25)26;1-13(28)20-19(23)12-27(24-20)21(29)26-10-15-7-17(8-16(15)11-26)25(2)9-14-5-3-4-6-18(14)22;1-16-3-8-22-13-18(16)14-24-10-5-21(15-24)6-11-25(12-7-21)20(28)26-9-4-19(23-26)17(2)27/h3-9,14-15H,10-13,16H2,1-2H3;3-4,11-12H,5-10,13-14H2,1-2H3;4-6,11,14H,3,7-10,12-13,15H2,1-2H3,(H,24,25,27,28);3-4,9-10H,5-8,11-13H2,1-2H3;3-6,12,15-17H,7-11H2,1-2H3;3-4,8-9,13H,5-7,10-12,14-15H2,1-2H3/t;;;;15-,16+,17?
• InChIKey: UHMAPYZBFSVSRW-RJRNHHPSSA-N
• XLogP: 23.90
• TPSA: 427.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2670.15
LogP ≤ 5	23.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The IUPAC name of 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone (CID 161093438) is 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone.

What is the SMILES notation for 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The canonical SMILES for 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1ccn(C(=O)N2CCC3(CCCN3Cc3ccc(C)cc3-c3nn[nH]n3)CC2)n1.CC(=O)c1ccn(C(=O)N2CCC3(CCN(Cc4cnccc4C)C3)CC2)n1.CC(=O)c1nn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)cc1C.CC(=O)c1nn(C(=O)N2CCC3(CCN(Cc4cc(Cl)ccc4C(F)(F)F)C3)CC2)cc1C.CC(=O)c1nn(C(=O)N2CCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)CC2)cc1C.CC(=O)c1nn(C(=O)N2C[C@H]3CC(N(C)Cc4ccccc4Cl)C[C@H]3C2)cc1Cl.

What is the InChIKey of 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

The InChIKey is UHMAPYZBFSVSRW-RJRNHHPSSA-N. The full InChI is InChI=1S/C24H25ClN4O3.C23H26ClF3N4O2.C23H28N8O2.C22H24ClF3N4O2.C21H24Cl2N4O2.C21H27N5O2/c1-17-15-29(26-23(17)18(2)30)24(31)28-12-10-27(11-13-28)16-19-4-3-5-22(14-19)32-21-8-6-20(25)7-9-21;1-15-12-31(28-20(15)16(2)32)21(33)30-9-6-22(7-10-30)5-8-29(14-22)13-17-11-18(24)3-4-19(17)23(25,26)27;1-16-4-5-18(19(14-16)21-24-27-28-25-21)15-30-10-3-7-23(30)8-12-29(13-9-23)22(33)31-11-6-20(26-31)17(2)32;1-14-10-30(27-19(14)15(2)31)20(32)29-7-5-21(6-8-29)12-28(13-21)11-16-9-17(23)3-4-18(16)22(24,25)26;1-13(28)20-19(23)12-27(24-20)21(29)26-10-15-7-17(8-16(15)11-26)25(2)9-14-5-3-4-6-18(14)22;1-16-3-8-22-13-18(16)14-24-10-5-21(15-24)6-11-25(12-7-21)20(28)26-9-4-19(23-26)17(2)27/h3-9,14-15H,10-13,16H2,1-2H3;3-4,11-12H,5-10,13-14H2,1-2H3;4-6,11,14H,3,7-10,12-13,15H2,1-2H3,(H,24,25,27,28);3-4,9-10H,5-8,11-13H2,1-2H3;3-6,12,15-17H,7-11H2,1-2H3;3-4,8-9,13H,5-7,10-12,14-15H2,1-2H3/t;;;;15-,16+,17?;.

What are the key properties of 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone?

1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 2670.15 g/mol, XLogP of 23.90, 22 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3aR,6aS)-5-[(2-chlorophenyl)methyl-methylamino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-chloropyrazol-3-yl]ethanone;1-[1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazol-3-yl]ethanone;1-[1-[2-[(4-methyl-3-pyridinyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[1-[1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 161093438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).