4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C180H205Cl5F8N16O28S4 — CID 161012136

IUPAC4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(Oc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C40H43ClFN3O6S.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O6S.C34H38ClF2N3O5S/c41-34-18-26(35(42)21-36(34)43-39(47)33-24-52-37-9-5-4-8-32(33)37)19-38(46)45-22-27(20-28(45)23-50-29-12-10-25(11-13-29)40(48)49)44-16-14-31(15-17-44)51-30-6-2-1-3-7-30;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-45-25-10-12-39(13-11-25)23-16-24(19-46-26-8-6-21(7-9-26)35(43)44)40(18-23)33(41)15-22-14-29(36)31(17-30(22)37)38-34(42)28-20-47-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h1-9,18,21,24-25,27-29,31H,10-17,19-20,22-23H2,(H,43,47)(H,48,49);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-21,23-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t25?,27-,28-,29?;23?,25-,26-,27?;21?,23-,24-,25?;21?,23-,24-,26?;20?,23-,24-,25?/m00000/s1
InChIKeyTXGKDWZFBNPHOV-MCTCBIMSSA-N
MW3498.22 g/mol
LogP33.05
Rot. Bonds50

About 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 161012136) has the molecular formula C180H205Cl5F8N16O28S4 and a molecular weight of 3498.22 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID161012136
Molecular FormulaC180H205Cl5F8N16O28S4
Molecular Weight3498.22 g/mol
Exact Mass3493.23
IUPAC Name4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCOC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(Oc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C40H43ClFN3O6S.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O6S.C34H38ClF2N3O5S/c41-34-18-26(35(42)21-36(34)43-39(47)33-24-52-37-9-5-4-8-32(33)37)19-38(46)45-22-27(20-28(45)23-50-29-12-10-25(11-13-29)40(48)49)44-16-14-31(15-17-44)51-30-6-2-1-3-7-30;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-45-25-10-12-39(13-11-25)23-16-24(19-46-26-8-6-21(7-9-26)35(43)44)40(18-23)33(41)15-22-14-29(36)31(17-30(22)37)38-34(42)28-20-47-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h1-9,18,21,24-25,27-29,31H,10-17,19-20,22-23H2,(H,43,47)(H,48,49);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-21,23-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t25?,27-,28-,29?;23?,25-,26-,27?;21?,23-,24-,25?;21?,23-,24-,26?;20?,23-,24-,25?/m00000/s1
InChIKeyTXGKDWZFBNPHOV-MCTCBIMSSA-N
XLogP33.05
TPSA528.52 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds50
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003498.22
LogP ≤ 533.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 157280575
CID 157280575
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-ethoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[2-[(2R,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 157294562
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-cyclopropylpiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-4-(4-cyclopropylpiperazin-1-yl)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 157496804
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 157560580
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-cyclopropylpiperazin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 157873396
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-methoxyphenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 158041781
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 158520288
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159203482
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159246353
4-[[(2S,4S)-1-[2-[4-(1-benzofuran-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;bis(4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid);4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159437365
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159445002
4-[[(2S,4S)-4-(5-azaspiro[2.4]heptan-5-yl)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(3,3-difluoropyrrolidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[(2S)-2-(dimethylcarbamoyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-[(2S)-2-(ethoxymethyl)pyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159783722

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 161012136) is 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is COC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.COCC1CCN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4csc5ccccc45)cc3F)C2)CC1.Cn1cc(C(=O)Nc2cc(F)c(CC(=O)N3C[C@@H](N4CCC(F)(F)CC4)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(F)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.O=C(Nc1cc(F)c(CC(=O)N2C[C@@H](N3CCC(Oc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is TXGKDWZFBNPHOV-MCTCBIMSSA-N. The full InChI is InChI=1S/C40H43ClFN3O6S.C36H43ClFN3O6S.C35H40ClF3N4O5.C35H41ClFN3O6S.C34H38ClF2N3O5S/c41-34-18-26(35(42)21-36(34)43-39(47)33-24-52-37-9-5-4-8-32(33)37)19-38(46)45-22-27(20-28(45)23-50-29-12-10-25(11-13-29)40(48)49)44-16-14-31(15-17-44)51-30-6-2-1-3-7-30;1-46-19-22-10-12-40(13-11-22)25-16-26(20-47-27-8-6-23(7-9-27)36(44)45)41(18-25)34(42)15-24-14-30(37)32(17-31(24)38)39-35(43)29-21-48-33-5-3-2-4-28(29)33;1-41-19-27(26-4-2-3-5-31(26)41)33(45)40-30-17-29(37)22(14-28(30)36)15-32(44)43-18-23(42-12-10-35(38,39)11-13-42)16-24(43)20-48-25-8-6-21(7-9-25)34(46)47;1-45-25-10-12-39(13-11-25)23-16-24(19-46-26-8-6-21(7-9-26)35(43)44)40(18-23)33(41)15-22-14-29(36)31(17-30(22)37)38-34(42)28-20-47-32-5-3-2-4-27(28)32;35-28-13-21(29(37)16-30(28)38-33(42)27-19-46-31-4-2-1-3-26(27)31)14-32(41)40-17-23(39-11-9-22(36)10-12-39)15-24(40)18-45-25-7-5-20(6-8-25)34(43)44/h1-9,18,21,24-25,27-29,31H,10-17,19-20,22-23H2,(H,43,47)(H,48,49);2-5,14,17,21-23,25-27H,6-13,15-16,18-20H2,1H3,(H,39,43)(H,44,45);2-5,14,17,19,21,23-25H,6-13,15-16,18,20H2,1H3,(H,40,45)(H,46,47);2-5,14,17,20-21,23-26H,6-13,15-16,18-19H2,1H3,(H,38,42)(H,43,44);1-4,13,16,19-20,22-25H,5-12,14-15,17-18H2,(H,38,42)(H,43,44)/t25?,27-,28-,29?;23?,25-,26-,27?;21?,23-,24-,25?;21?,23-,24-,26?;20?,23-,24-,25?/m00000/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 3498.22 g/mol, XLogP of 33.05, 50 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-fluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-[4-(methoxymethyl)piperidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-methoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-5-chloro-2-fluorophenyl]acetyl]-4-(4-phenoxypiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-(4,4-difluoropiperidin-1-yl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161012136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).