4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide

C138H155Cl3F5N29O18S11 — CID 162130237

About 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide

4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 162130237) has the molecular formula C138H155Cl3F5N29O18S11 and a molecular weight of 3062.03 g/mol. Its IUPAC name is 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide
• PubChem CID: 162130237
• Molecular Formula: C138H155Cl3F5N29O18S11
• Molecular Weight: 3062.03 g/mol
• Exact Mass: 3057.80
• IUPAC Name: 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide
• SMILES: C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccc(C(F)(F)F)cc21.C[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1)n1ccc2c(F)cccc21.Cc1cc2cc(Cl)ccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1[C@@H](N2CCc3cccc(F)c32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](n2cnc3cc(Cl)c(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@H](N2CCCc3ccccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C26H27ClN6O3S.C25H24F3N5O3S2.C24H24FN5O3S2.C22H22N4O3S2.C21H19FN4O3S2.C20H15Cl2N5O3S2.12H2/c1-18-15-20-16-21(27)3-8-24(20)33(18)19(2)26(34)32-13-11-31(12-14-32)22-4-6-23(7-5-22)37(35,36)30-25-9-10-28-17-29-25;1-17(33-10-8-18-2-3-19(16-22(18)33)25(26,27)28)23(34)32-13-11-31(12-14-32)20-4-6-21(7-5-20)38(35,36)30-24-29-9-15-37-24;1-16(30-13-10-20-21(25)3-2-4-22(20)30)23(31)27-17-9-12-29(15-17)18-5-7-19(8-6-18)35(32,33)28-24-26-11-14-34-24;27-21-20(26-13-3-5-16-4-1-2-6-19(16)26)11-14-25(21)17-7-9-18(10-8-17)31(28,29)24-22-23-12-15-30-22;22-17-3-1-2-14-8-11-26(19(14)17)18-9-12-25(20(18)27)15-4-6-16(7-5-15)31(28,29)24-21-23-10-13-30-21;21-14-9-16-18(10-15(14)22)27(11-24-16)17-5-7-26(19(17)28)12-1-3-13(4-2-12)32(29,30)25-20-23-6-8-31-20;;;;;;;;;;;;/h3-10,15-17,19H,11-14H2,1-2H3,(H,28,29,30);2-10,15-17H,11-14H2,1H3,(H,29,30);2-8,10-11,13-14,16-17H,9,12,15H2,1H3,(H,26,28)(H,27,31);1-2,4,6-10,12,15,20H,3,5,11,13-14H2,(H,23,24);1-7,10,13,18H,8-9,11-12H2,(H,23,24);1-4,6,8-11,17H,5,7H2,(H,23,25);12*1H/t;17-;16-,17+;20-;18-;17-;;;;;;;;;;;;/m.01100............/s1
• InChIKey: ZIOKEHZNSZDKKV-XDXBAPJJSA-N
• XLogP: 27.21
• TPSA: 546.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3062.03
LogP ≤ 5	27.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide?

The IUPAC name of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide (CID 162130237) is 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1)n1ccc2ccc(C(F)(F)F)cc21.C[C@H](C(=O)N[C@H]1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1)n1ccc2c(F)cccc21.Cc1cc2cc(Cl)ccc2n1C(C)C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.O=C1[C@@H](N2CCc3cccc(F)c32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@@H](n2cnc3cc(Cl)c(Cl)cc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.O=C1[C@H](N2CCCc3ccccc32)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide?

The InChIKey is ZIOKEHZNSZDKKV-XDXBAPJJSA-N. The full InChI is InChI=1S/C26H27ClN6O3S.C25H24F3N5O3S2.C24H24FN5O3S2.C22H22N4O3S2.C21H19FN4O3S2.C20H15Cl2N5O3S2.12H2/c1-18-15-20-16-21(27)3-8-24(20)33(18)19(2)26(34)32-13-11-31(12-14-32)22-4-6-23(7-5-22)37(35,36)30-25-9-10-28-17-29-25;1-17(33-10-8-18-2-3-19(16-22(18)33)25(26,27)28)23(34)32-13-11-31(12-14-32)20-4-6-21(7-5-20)38(35,36)30-24-29-9-15-37-24;1-16(30-13-10-20-21(25)3-2-4-22(20)30)23(31)27-17-9-12-29(15-17)18-5-7-19(8-6-18)35(32,33)28-24-26-11-14-34-24;27-21-20(26-13-3-5-16-4-1-2-6-19(16)26)11-14-25(21)17-7-9-18(10-8-17)31(28,29)24-22-23-12-15-30-22;22-17-3-1-2-14-8-11-26(19(14)17)18-9-12-25(20(18)27)15-4-6-16(7-5-15)31(28,29)24-21-23-10-13-30-21;21-14-9-16-18(10-15(14)22)27(11-24-16)17-5-7-26(19(17)28)12-1-3-13(4-2-12)32(29,30)25-20-23-6-8-31-20;;;;;;;;;;;;/h3-10,15-17,19H,11-14H2,1-2H3,(H,28,29,30);2-10,15-17H,11-14H2,1H3,(H,29,30);2-8,10-11,13-14,16-17H,9,12,15H2,1H3,(H,26,28)(H,27,31);1-2,4,6-10,12,15,20H,3,5,11,13-14H2,(H,23,24);1-7,10,13,18H,8-9,11-12H2,(H,23,24);1-4,6,8-11,17H,5,7H2,(H,23,25);12*1H/t;17-;16-,17+;20-;18-;17-;;;;;;;;;;;;/m.01100............/s1.

What are the key properties of 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide?

4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 3062.03 g/mol, XLogP of 27.21, 34 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-chloro-2-methylindol-1-yl)propanoyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;4-[(3S)-3-(5,6-dichlorobenzimidazol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3R)-3-(3,4-dihydro-2H-quinolin-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[(3S)-3-(7-fluoro-2,3-dihydroindol-1-yl)-2-oxopyrrolidin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;(2R)-2-(4-fluoroindol-1-yl)-N-[(3S)-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidin-3-yl]propanamide;molecular hydrogen;N-(1,3-thiazol-2-yl)-4-[4-[(2S)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 162130237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).