[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C114H144F3N9O31S3 — CID 162132437

About [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 162132437) has the molecular formula C114H144F3N9O31S3 and a molecular weight of 2289.63 g/mol. Its IUPAC name is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 162132437
• Molecular Formula: C114H144F3N9O31S3
• Molecular Weight: 2289.63 g/mol
• Exact Mass: 2287.91
• IUPAC Name: [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: C=CC(=O)OC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CCC(=O)C=C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)/C=C/C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H50FN3O10S.C38H48FN3O10S.C37H46FN3O11S/c1-7-26-18-39(26,36(48)41-54(50,51)29-13-14-29)19-33(45)32-17-28(52-37(49)42-20-25-9-8-10-31(40)30(25)22-42)21-43(32)35(47)24(11-12-27(44)15-23(2)3)16-34(46)53-38(4,5)6;1-6-9-26(43)13-12-23(16-33(45)52-37(3,4)5)34(46)42-21-27(51-36(48)41-20-24-10-8-11-30(39)29(24)22-41)17-31(42)32(44)19-38(18-25(38)7-2)35(47)40-53(49,50)28-14-15-28;1-7-23-16-37(23,34(46)39-53(48,49)25-12-13-25)17-30(42)29-14-24(51-35(47)40-18-22-10-9-11-28(38)27(22)20-40)19-41(29)33(45)26(21(3)50-31(43)8-2)15-32(44)52-36(4,5)6/h7-10,15,24,26,28-29,32H,1,11-14,16-22H2,2-6H3,(H,41,48);6-11,23,25,27-28,31H,2,12-22H2,1,3-5H3,(H,40,47);7-11,21,23-26,29H,1-2,12-20H2,3-6H3,(H,39,46)/b;9-6+;/t24?,26-,28-,32+,39-;23-,25-,27-,31+,38-;21?,23-,24-,26+,29+,37-/m111/s1
• InChIKey: ZIVLDOZWMUNVFP-AXZZXCAOSA-N
• XLogP: 12.42
• TPSA: 529.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.63
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 162132437) is [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is C=CC(=O)OC(C)[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)C[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)C(CCC(=O)C=C(C)C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@H](CCC(=O)/C=C/C)CC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ZIVLDOZWMUNVFP-AXZZXCAOSA-N. The full InChI is InChI=1S/C39H50FN3O10S.C38H48FN3O10S.C37H46FN3O11S/c1-7-26-18-39(26,36(48)41-54(50,51)29-13-14-29)19-33(45)32-17-28(52-37(49)42-20-25-9-8-10-31(40)30(25)22-42)21-43(32)35(47)24(11-12-27(44)15-23(2)3)16-34(46)53-38(4,5)6;1-6-9-26(43)13-12-23(16-33(45)52-37(3,4)5)34(46)42-21-27(51-36(48)41-20-24-10-8-11-30(39)29(24)22-41)17-31(42)32(44)19-38(18-25(38)7-2)35(47)40-53(49,50)28-14-15-28;1-7-23-16-37(23,34(46)39-53(48,49)25-12-13-25)17-30(42)29-14-24(51-35(47)40-18-22-10-9-11-28(38)27(22)20-40)19-41(29)33(45)26(21(3)50-31(43)8-2)15-32(44)52-36(4,5)6/h7-10,15,24,26,28-29,32H,1,11-14,16-22H2,2-6H3,(H,41,48);6-11,23,25,27-28,31H,2,12-22H2,1,3-5H3,(H,40,47);7-11,21,23-26,29H,1-2,12-20H2,3-6H3,(H,39,46)/b;9-6+;/t24?,26-,28-,32+,39-;23-,25-,27-,31+,38-;21?,23-,24-,26+,29+,37-/m111/s1.

What are the key properties of [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 2289.63 g/mol, XLogP of 12.42, 44 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2R)-7-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(E,2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxooct-6-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(1-prop-2-enoyloxyethyl)butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 162132437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).