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    O HO HO CH 3 O
    068
    Name:(3S)-5-(4'-ACETYLBIPHENYL-4-YL)-3-HYDROXYPENTANOIC ACID
    Formula:C19 H20 O4
    SMILES:O=C(c2ccc(c1ccc(cc1)CCC(O)CC(=O)O)cc2)C
    InChi:InChI=1S/C19H20O4/c1-13(20)15-7-9-17(10-8-15)16-5-2-14(3-6-16)4-11-18(21)12-19(22)23/h2-3,5-10,18,21H,4,11-12H2,1H3,(H,22,23)/t18-/m0/s1
    Definition date:2009-07-22
    Last modified:2011-06-04
    Identifier:(3S)-5-(4'-acetylbiphenyl-4-yl)-3-hydroxypentanoic acid
    OH O N H OH
    069
    Name:N,3-DIHYDROXYBENZAMIDE
    Formula:C7 H7 N O3
    SMILES:O=C(c1cc(O)ccc1)NO
    InChi:InChI=1S/C7H7NO3/c9-6-3-1-2-5(4-6)7(10)8-11/h1-4,9,11H,(H,8,10)
    Definition date:2009-02-02
    Last modified:2011-06-04
    Identifier:N,3-dihydroxybenzamide
    Br O CH 3 OH O O H 3 C
    06B
    Name:3-bromo-2,6-dimethoxybenzoic acid
    Formula:C9 H9 Br O4
    SMILES:Brc1ccc(OC)c(c1OC)C(=O)O
    InChi:InChI=1S/C9H9BrO4/c1-13-6-4-3-5(10)8(14-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
    Definition date:2013-04-29
    Last modified:2013-09-13
    Release date:2013-09-18
    Identifier:3-bromo-2,6-dimethoxybenzoic acid
    H 3 C I
    06C
    Name:Iodomethane
    Formula:C H3 I
    SMILES:IC
    InChi:InChI=1S/CH3I/c1-2/h1H3
    Synonyms:Methyl iodine
    Definition date:2011-03-03
    Last modified:2011-06-04
    Identifier:iodomethane
    N N H NH N H N H 3 C CH 3 H 3 C O O CH 3
    06F
    Name:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
    Formula:C32 H35 N5 O2
    SMILES:O=C5c1c(cc(cc1)Nc2cccc(c2)NC(=O)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C)CCCC5
    InChi:InChI=1S/C32H35N5O2/c1-21-12-15-26(16-13-21)37-30(20-29(36-37)32(2,3)4)35-31(39)34-24-10-7-9-23(19-24)33-25-14-17-27-22(18-25)8-5-6-11-28(27)38/h7,9-10,12-20,33H,5-6,8,11H2,1-4H3,(H2,34,35,39)
    Definition date:2011-12-14
    Last modified:2012-12-14
    Release date:2012-12-14
    Identifier:1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{3-[(5-oxo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)amino]phenyl}urea
    H 2 N O H 3 C H 3 C N O HN CH 3 H 3 C CH 3 O N
    06H
    Name:(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
    Formula:C25 H32 N4 O3
    SMILES:C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
    InChi:InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
    Definition date:2011-04-01
    Last modified:2011-06-04
    H 2 N O N N H H 3 C CH 3 CH 3 O N
    06J
    Name:(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
    Formula:C26 H34 N4 O2
    SMILES:Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
    InChi:InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1
    Definition date:2011-04-01
    Last modified:2011-06-04
    H 3 C + N NH O NH 2 N O
    06P
    Name:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
    Formula:C21 H27 N4 O2
    SMILES:O=C(NCc1cc[n+](cc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
    InChi:InChI=1S/C21H26N4O2/c1-24-12-9-17(10-13-24)15-23-20(26)19-8-5-11-25(19)21(27)18(22)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18-19H,5,8,11,14-15,22H2,1H3/p+1/t18-,19+/m1/s1
    Definition date:2011-03-18
    Last modified:2012-02-24
    Identifier:D-phenylalanyl-N-[(1-methylpyridinium-4-yl)methyl]-L-prolinamide
    HN O N F F F
    06R
    Name:2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
    Formula:C15 H9 F3 N2 O
    SMILES:FC(F)(F)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
    InChi:InChI=1S/C15H9F3N2O/c16-15(17,18)10-7-5-9(6-8-10)13-19-12-4-2-1-3-11(12)14(21)20-13/h1-8H,(H,19,20,21)
    Definition date:2015-03-27
    Last modified:2016-04-08
    Release date:2016-04-13
    Identifier:2-[4-(trifluoromethyl)phenyl]-3H-quinazolin-4-one
    O O HS O O P HS OH O P OH N O N H O N N H 2 N HN N O OH O P HS O OH O O
    06S
    Name:O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate
    Formula:C19 H26 N7 O16 P3 S3
    SMILES:O=P(O)(S)OC1C(O)C(OC1COP(=O)(S)OC3C(OC(N2C(=O)NC(=O)C=C2)C3O)COP(=O)(O)S)n4c5NC(=NC(=O)c5nc4)N
    InChi:InChI=1S/C19H26N7O16P3S3/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-10(28)12(41-44(34,35)47)7(40-17)4-38-45(36,48)42-13-6(3-37-43(32,33)46)39-16(11(13)29)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,36,48)(H,22,27,31)(H2,32,33,46)(H2,34,35,47)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-,45+/m1/s1
    Definition date:2014-10-17
    Last modified:2015-01-09
    Release date:2015-01-14
    Identifier:O-[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-2-({[(S)-({(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-[(thiophosphonooxy)methyl]tetrahydrofuran-3-yl}oxy)(sulfanyl)phosphoryl]oxy}methyl)-4-hydroxytetrahydrofuran-3-yl] dihydrogen (S)-phosphorothioate (non-preferred name)
    O HN N H 3 C NH 2 H 3 C H 3 C O H 2 N N O CH 3 CH 3 H 3 C
    06T
    Name:(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide
    Formula:C28 H39 N5 O3
    SMILES:O=C2c1c(c3n(c1CC(C)(C)C2)c4ccc(c(NC(C(C)CN(C(=O)C(N)C)CC3)C)c4)C(=O)N)C
    InChi:InChI=1S/C28H39N5O3/c1-15-14-32(27(36)17(3)29)10-9-22-16(2)25-23(12-28(5,6)13-24(25)34)33(22)19-7-8-20(26(30)35)21(11-19)31-18(15)4/h7-8,11,15,17-18,31H,9-10,12-14,29H2,1-6H3,(H2,30,35)/t15-,17+,18+/m1/s1
    Definition date:2011-04-25
    Last modified:2011-07-08
    Identifier:(5R,6S)-3-(L-alanyl)-5,6,15,15,18-pentamethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,5,9]triazacyclotetradecino[1,2-a]indole-9-carboxamide
    H 3 C O CH 3 N N CH 3 NH 2 NH 2 N
    06U
    Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    Formula:C22 H23 N5 O
    SMILES:n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
    InChi:InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1
    Definition date:2011-05-03
    Last modified:2012-05-04
    Identifier:6-ethyl-5-{(3R)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    H 3 C O CH 3 O N N CH 3 NH 2 NH 2 N
    06V
    Name:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    Formula:C21 H27 N5 O2
    SMILES:n3c(c(C#CC(c1cc(cc(OC)c1)N2CCOCC2)C)c(nc3N)N)CC
    InChi:InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)/t14-/m0/s1
    Definition date:2011-05-03
    Last modified:2012-05-04
    Identifier:6-ethyl-5-{(3R)-3-[3-methoxy-5-(morpholin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    CH 3 O CH 3 N N CH 3 NH 2 H 2 N N
    06W
    Name:6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    Formula:C22 H23 N5 O
    SMILES:n3c(c(C#CC(c2cc(c1ccncc1)cc(OC)c2)C)c(nc3N)N)CC
    InChi:InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m1/s1
    Definition date:2011-07-23
    Last modified:2012-03-02
    Identifier:6-ethyl-5-{(3S)-3-[3-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
    NH 2 O HN CH 3 CH 3 O O Cl CH 3 O O
    06X
    Name:Amlodipine
    Formula:C20 H25 Cl N2 O5
    SMILES:CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
    InChi:InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1
    Synonyms:O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
    Definition date:2011-09-15
    Last modified:2020-06-17
    Release date:2012-09-07
    Identifier:O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
    O O OH
    06Y
    Name:2-phenoxyethanoic acid
    Formula:C8 H8 O3
    SMILES:O=C(O)COc1ccccc1
    InChi:InChI=1S/C8H8O3/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
    Definition date:2011-09-19
    Last modified:2012-08-10
    Identifier:phenoxyacetic acid
    HN S O F NH 2 N
    06Z
    Name:{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
    Formula:C16 H12 F N3 O S
    SMILES:Fc3cc(Nc1nc(c(s1)C(=O)c2ccccc2)N)ccc3
    InChi:InChI=1S/C16H12FN3OS/c17-11-7-4-8-12(9-11)19-16-20-15(18)14(22-16)13(21)10-5-2-1-3-6-10/h1-9H,18H2,(H,19,20)
    Definition date:2011-04-18
    Last modified:2012-10-26
    Release date:2012-10-26
    Identifier:{4-amino-2-[(3-fluorophenyl)amino]-1,3-thiazol-5-yl}(phenyl)methanone
    NH 2 OH O
    070
    Name:(1R,2S)-2-azanyl-3-phenyl-1-[(2R,3R)-3-(phenylmethyl)oxiran-2-yl]propan-1-ol
    Formula:C18 H21 N O2
    SMILES:OC(C2OC2Cc1ccccc1)C(N)Cc3ccccc3
    InChi:InChI=1S/C18H21NO2/c19-15(11-13-7-3-1-4-8-13)17(20)18-16(21-18)12-14-9-5-2-6-10-14/h1-10,15-18,20H,11-12,19H2/t15-,16+,17+,18-/m0/s1
    Definition date:2011-09-19
    Last modified:2012-08-10
    Identifier:2-amino-4,5-anhydro-1,2,6-trideoxy-1,6-diphenyl-D-galactitol
    CH 3 N H O H 3 C N N H 3 C N O NH 2 N N N
    071
    Name:8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
    Formula:C23 H28 N8 O2
    SMILES:O=C(c2nn(c3c1nc(ncc1CCc23)Nc5cc(N4CCN(C)CC4)ccc5OC)C)N
    InChi:InChI=1S/C23H28N8O2/c1-29-8-10-31(11-9-29)15-5-7-18(33-3)17(12-15)26-23-25-13-14-4-6-16-20(22(24)32)28-30(2)21(16)19(14)27-23/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,24,32)(H,25,26,27)
    Definition date:2009-10-22
    Last modified:2011-06-04
    Identifier:8-{[2-methoxy-5-(4-methylpiperazin-1-yl)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
    OH O N O O S H 3 C N
    072
    Name:(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)BUTYL)-2-HEPTYL-4-OXO-5-THIAZOLIDINE
    Formula:C37 H46 N2 O4 S
    SMILES:O=C(O)c1ccc(cc1)CCCCN2C(=O)C(SC2CCCCCCC)CC(=O)N(Cc3ccccc3)Cc4ccccc4
    InChi:InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
    Synonyms:THIAZOLIDINONE
    Definition date:1999-07-08
    Last modified:2020-06-17
    Identifier:4-(4-{(2S,5S)-5-[2-(dibenzylamino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl}butyl)benzoic acid
    F P OH O OH F N O H 3 C O N N
    073
    Name:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
    Formula:C32 H28 F2 N3 O5 P
    SMILES:FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)C\C=C\c5ccccc5)P(=O)(O)O
    InChi:InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
    Definition date:2006-01-05
    Last modified:2011-06-04
    Identifier:[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
    OH O N CH 3 H 3 C O H 3 C N H O OH O HN
    074
    Name:[PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL-PROLINE
    Formula:C18 H31 N3 O6
    SMILES:O=C(N1C(C(=O)O)CCC1)C(NC(=O)CC(O)C(=O)NCCC)C(C)CC
    InChi:InChI=1S/C18H31N3O6/c1-4-8-19-16(24)13(22)10-14(23)20-15(11(3)5-2)17(25)21-9-6-7-12(21)18(26)27/h11-13,15,22H,4-10H2,1-3H3,(H,19,24)(H,20,23)(H,26,27)/t11-,12-,13-,15-/m0/s1
    Synonyms:CA-074
    Definition date:1999-07-12
    Last modified:2020-06-17
    Identifier:N-[(3S)-3-hydroxy-4-oxo-4-(propylamino)butanoyl]-L-isoleucyl-L-proline
    H 3 C HO N O H 3 C S HN HO N O O O S O H 3 C O N H N H O
    075
    Name:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
    Formula:C40 H45 N5 O9 S2
    SMILES:O=C(NC2c1ccccc1CC2O)C6N(C(=O)C(O)C(NC(=O)C(NC(=O)COc4c3ccncc3ccc4)CS(=O)(=O)C)Cc5ccccc5)CSC6(C)C
    InChi:InChI=1S/C40H45N5O9S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-55-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-56(3,52)53)42-33(47)21-54-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
    Synonyms:KNI-10075
    Definition date:2007-04-18
    Last modified:2020-06-17
    Identifier:(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
    O HO NH N H O O O CH 3 H 3 C
    076
    Name:(S)-N-((1R,2S)-1-((2R,3R)-3-benzyloxiran-2-yl)-1-hydroxy-3-phenylpropan-2-yl)-3-methyl-2-(2-phenoxyacetamido)butanamide
    Formula:C31 H36 N2 O5
    SMILES:O=C(NC(C(=O)NC(C(O)C2OC2Cc1ccccc1)Cc3ccccc3)C(C)C)COc4ccccc4
    InChi:InChI=1S/C31H36N2O5/c1-21(2)28(33-27(34)20-37-24-16-10-5-11-17-24)31(36)32-25(18-22-12-6-3-7-13-22)29(35)30-26(38-30)19-23-14-8-4-9-15-23/h3-17,21,25-26,28-30,35H,18-20H2,1-2H3,(H,32,36)(H,33,34)/t25-,26+,28-,29+,30-/m0/s1
    Definition date:2011-09-19
    Last modified:2012-08-10
    Identifier:4,5-anhydro-1,2,6-trideoxy-2-{[N-(phenoxyacetyl)-L-valyl]amino}-1,6-diphenyl-D-galactitol
    OH O OH
    077
    Name:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
    Formula:C17 H18 O3
    SMILES:O=C(O)CC(O)CCc1ccc(cc1)c2ccccc2
    InChi:InChI=1S/C17H18O3/c18-16(12-17(19)20)11-8-13-6-9-15(10-7-13)14-4-2-1-3-5-14/h1-7,9-10,16,18H,8,11-12H2,(H,19,20)/t16-/m0/s1
    Definition date:2009-07-22
    Last modified:2011-06-04
    Identifier:(3S)-5-biphenyl-4-yl-3-hydroxypentanoic acid
    169117
    PDB entries from 2020-09-23