 | | F7L | | 表記: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol | | 組成式: | C14 H20 F N O2 | | SMILES: | Fc1ccccc1COCC(O)CN2CCCC2 | | InChi: | InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1 | | 定義日: | 2010-11-18 | | 最終更新日: | 2011-10-28 | | 識別子（ID）: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol |
|
 | | TZG | | 表記: | (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid | | 組成式: | C12 H13 Cl N2 O6 | | SMILES: | O=[N+]([O-])c1cc(c(cc1Cl)CC(C(=O)O)N)CCC(=O)O | | InChi: | InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m0/s1 | | 定義日: | 2011-10-04 | | 最終更新日: | 2011-10-21 | | 識別子（ID）: | 2-(2-carboxyethyl)-5-chloro-4-nitro-L-phenylalanine |
|
 | | 03W | | 表記: | (2R)-propane-1,1,2,3-tetrol | | 組成式: | C3 H8 O4 | | SMILES: | OCC(O)C(O)O | | InChi: | InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1 | | 定義日: | 2011-10-11 | | 最終更新日: | 2011-10-21 | | 識別子（ID）: | (2R)-propane-1,1,2,3-tetrol |
|
 | | 07O | | 表記: | S-[(2S)-2-phenylpropanoyl]-L-cysteine | | 組成式: | C12 H15 N O3 S | | SMILES: | O=C(O)C(N)CSC(=O)C(c1ccccc1)C | | InChi: | InChI=1S/C12H15NO3S/c1-8(9-5-3-2-4-6-9)12(16)17-7-10(13)11(14)15/h2-6,8,10H,7,13H2,1H3,(H,14,15)/t8-,10-/m0/s1 | | 定義日: | 2011-09-30 | | 最終更新日: | 2011-10-21 | | 識別子（ID）: | S-[(2S)-2-phenylpropanoyl]-L-cysteine |
|
 | | CMC | | 表記: | CARBOXYMETHYL COENZYME *A | | 組成式: | C23 H38 N7 O18 P3 S | | SMILES: | O=C(O)CSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C23H38N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H,25,31)(H,26,36)(H,32,33)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2011-10-18 | | 識別子（ID）: | (3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphaicosan-20-oic acid 3,5-dioxide (non-preferred name) |
|
 | | AZB | | 表記: | 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol | | 組成式: | C15 H16 N2 O | | SMILES: | N(=N/c1ccc(O)cc1)c2ccc(cc2)C(C)C | | InChi: | InChI=1S/C15H16N2O/c1-11(2)12-3-5-13(6-4-12)16-17-14-7-9-15(18)10-8-14/h3-11,18H,1-2H3/b17-16+ | | 定義日: | 2011-03-14 | | 最終更新日: | 2011-10-14 | | 識別子（ID）: | 4-{(E)-[4-(propan-2-yl)phenyl]diazenyl}phenol |
|
 | | BFO | | 表記: | benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate | | 組成式: | C35 H43 N3 O8 | | SMILES: | O=CC(C(C)CC)C(O)C(=O)NCCCC(C(=O)OCc1ccccc1)NC(=O)C(NC(=O)OCc3cc2ccccc2cc3)C | | InChi: | InChI=1S/C35H43N3O8/c1-4-23(2)29(20-39)31(40)33(42)36-18-10-15-30(34(43)45-21-25-11-6-5-7-12-25)38-32(41)24(3)37-35(44)46-22-26-16-17-27-13-8-9-14-28(27)19-26/h5-9,11-14,16-17,19-20,23-24,29-31,40H,4,10,15,18,21-22H2,1-3H3,(H,36,42)(H,37,44)(H,38,41)/t23-,24-,29-,30-,31+/m0/s1 | | 定義日: | 2011-08-24 | | 最終更新日: | 2011-10-07 | | 識別子（ID）: | benzyl N-[(naphthalen-2-ylmethoxy)carbonyl]-L-alanyl-N~5~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-ornithinate |
|
 | | 0BM | | 表記: | N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide | | 組成式: | C22 H34 N6 O4 S | | SMILES: | O=C(NCC1CCN(C(=[N@H])N)CC1)C3N(C(=O)C(NS(=O)(=O)C)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C22H34N6O4S/c1-33(31,32)26-18(14-16-6-3-2-4-7-16)21(30)28-11-5-8-19(28)20(29)25-15-17-9-12-27(13-10-17)22(23)24/h2-4,6-7,17-19,26H,5,8-15H2,1H3,(H3,23,24)(H,25,29)/t18-,19+/m1/s1 | | 定義日: | 2011-09-30 | | 最終更新日: | 2011-10-07 | | 識別子（ID）: | N-(methylsulfonyl)-D-phenylalanyl-N-[(1-carbamimidoylpiperidin-4-yl)methyl]-L-prolinamide |
|
 | | P7B | | 表記: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea | | 組成式: | C25 H28 N4 O3 S | | SMILES: | O=C(Nc2sc(cc2C(=O)N1CCC(=O)NCC1)C(C)(C)C)Nc4c3ccccc3ccc4 | | InChi: | InChI=1S/C25H28N4O3S/c1-25(2,3)20-15-18(23(31)29-13-11-21(30)26-12-14-29)22(33-20)28-24(32)27-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H,26,30)(H2,27,28,32) | | 定義日: | 2010-10-13 | | 最終更新日: | 2011-10-07 | | 識別子（ID）: | 1-{5-tert-butyl-3-[(5-oxo-1,4-diazepan-1-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea |
|
 | | P7C | | 表記: | 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea | | 組成式: | C25 H33 Cl2 N5 O3 S | | SMILES: | O=C(Nc2sc(cc2C(=O)N1CCC(=O)N(CCN(C)C)CC1)C(C)(C)C)Nc3cccc(Cl)c3Cl | | InChi: | InChI=1S/C25H33Cl2N5O3S/c1-25(2,3)19-15-16(22(36-19)29-24(35)28-18-8-6-7-17(26)21(18)27)23(34)32-10-9-20(33)31(13-14-32)12-11-30(4)5/h6-8,15H,9-14H2,1-5H3,(H2,28,29,35) | | 定義日: | 2010-10-13 | | 最終更新日: | 2011-10-07 | | 識別子（ID）: | 1-[5-tert-butyl-3-({4-[2-(dimethylamino)ethyl]-5-oxo-1,4-diazepan-1-yl}carbonyl)thiophen-2-yl]-3-(2,3-dichlorophenyl)urea |
|
 | | ZYF | | 表記: | (9Z)-11-{hydroxy[(5S)-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid | | 組成式: | C37 H53 N5 O12 | | SMILES: | O=C(NC(C(=O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)CCCCN(O)C(=O)C=C/CCCCCCCC(=O)O)C2N=C(OC2)c3c(O)cccc3 | | InChi: | InChI=1S/C37H53N5O12/c1-25(23-31(44)38-27-16-11-14-22-42(52)36(27)49)54-37(50)28(39-34(48)29-24-53-35(40-29)26-15-9-10-18-30(26)43)17-12-13-21-41(51)32(45)19-7-5-3-2-4-6-8-20-33(46)47/h7,9-10,15,18-19,25,27-29,43,51-52H,2-6,8,11-14,16-17,20-24H2,1H3,(H,38,44)(H,39,48)(H,46,47)/b19-7-/t25-,27-,28-,29-/m0/s1 | | 定義日: | 2010-10-26 | | 最終更新日: | 2011-09-30 | | 識別子（ID）: | (9Z)-11-{hydroxy[(5S)-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)-6-oxohexyl]amino}-11-oxoundec-9-enoic acid |
|
 | | ZYG | | 表記: | 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(1S)-3-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-1-methyl-3-oxopropyl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoic acid | | 組成式: | C35 H53 N5 O12 | | SMILES: | O=C(NC(CCCCN(O)C(=O)CCCCCCCC(=O)O)C(O)OC(C)CC(=O)NC1C(=O)N(O)CCCC1)C2N=C(OC2)c3c(O)cccc3 | | InChi: | InChI=1S/C35H53N5O12/c1-23(21-29(42)36-25-14-9-12-20-40(50)34(25)47)52-35(48)26(37-32(46)27-22-51-33(38-27)24-13-7-8-16-28(24)41)15-10-11-19-39(49)30(43)17-5-3-2-4-6-18-31(44)45/h7-8,13,16,23,25-27,35,41,48-50H,2-6,9-12,14-15,17-22H2,1H3,(H,36,42)(H,37,46)(H,44,45)/t23-,25-,26-,27-,35+/m0/s1 | | 定義日: | 2010-10-26 | | 最終更新日: | 2011-09-30 | | 識別子（ID）: | 9-{hydroxy[(5S,6R)-6-hydroxy-6-{[(2S)-4-{[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino}-4-oxobutan-2-yl]oxy}-5-({[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]carbonyl}amino)hexyl]amino}-9-oxononanoic acid |
|
 | | EEG | | 表記: | N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide | | 組成式: | C29 H31 N3 O7 S | | SMILES: | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O | | InChi: | InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1 | | 定義日: | 2010-03-18 | | 最終更新日: | 2011-09-29 | | 識別子（ID）: | N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine |
|
 | | MFM | | 表記: | (E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID | | 組成式: | C17 H12 Cl N O4 S2 | | SMILES: | S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3 | | InChi: | InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+ | | 定義日: | 2005-06-15 | | 最終更新日: | 2011-09-26 | | 識別子（ID）: | 3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid |
|
 | | BTJ | | 表記: | N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide | | 組成式: | C54 H67 N7 O11 | | SMILES: | O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C | | InChi: | InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1 | | 定義日: | 2011-08-29 | | 最終更新日: | 2011-09-23 | | 識別子（ID）: | N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide |
|
 | | DGZ | | 表記: | N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide | | 組成式: | C57 H67 N7 O10 | | SMILES: | O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C | | InChi: | InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1 | | 定義日: | 2011-08-29 | | 最終更新日: | 2011-09-23 | | 識別子（ID）: | (2S,5S,17S,20S,21R)-21-amino-5-(4-benzoylbenzyl)-2-[4-(hex-5-ynoylamino)butyl]-20-hydroxy-17-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name) |
|
 | | 37G | | 表記: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid | | 組成式: | C28 H22 Cl2 N2 O4 | | SMILES: | O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5 | | InChi: | InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34) | | 定義日: | 2011-05-10 | | 最終更新日: | 2011-09-16 | | 識別子（ID）: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid |
|
 | | 3TF | | 表記: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate | | 組成式: | C43 H80 O10 | | SMILES: | O=C(OCC(OC(=O)CCCCCCCCCC=C/CCCCCC)COC1OC(C(O)C(O)C1O)CO)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C43H80O10/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(46)52-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)34-50-38(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,36-37,40-44,47-49H,3-12,14,16-35H2,1-2H3/b15-13-/t36-,37-,40-,41+,42-,43+/m1/s1 | | 定義日: | 2011-08-02 | | 最終更新日: | 2011-09-16 | | 識別子（ID）: | (2S)-1-(alpha-D-glucopyranosyloxy)-3-(hexadecanoyloxy)propan-2-yl (11Z)-octadec-11-enoate |
|
 | | 59G | | 表記: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid | | 組成式: | C28 H21 Cl2 N O4 S | | SMILES: | Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4ccc3c(scc3C(=O)O)c4)cc5)C(C)C | | InChi: | InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33) | | 定義日: | 2011-05-10 | | 最終更新日: | 2011-09-16 | | 識別子（ID）: | 6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid |
|
 | | 034 | | 表記: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid | | 組成式: | C28 H22 Cl2 N2 O4 | | SMILES: | O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5 | | InChi: | InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34) | | 定義日: | 2011-05-10 | | 最終更新日: | 2011-09-16 | | 識別子（ID）: | 5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid |
|
 | | P61 | | 表記: | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid | | 組成式: | C17 H18 F N2 O8 P | | SMILES: | Fc1c(O)ccc(c1)CC(=N/C=C2C(O)=C(NC=C2COP(=O)(O)O)C)C(=O)O | | InChi: | InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+ | | 定義日: | 2011-03-17 | | 最終更新日: | 2011-09-09 | | 識別子（ID）: | (2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid |
|
 | | S89 | | 表記: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide | | 組成式: | C27 H28 N2 O3 | | SMILES: | O=C(C=Cc1ccccc1)NC(C(=O)NC(Cc2ccccc2)CO)Cc3ccccc3 | | InChi: | InChI=1S/C27H28N2O3/c30-20-24(18-22-12-6-2-7-13-22)28-27(32)25(19-23-14-8-3-9-15-23)29-26(31)17-16-21-10-4-1-5-11-21/h1-17,24-25,30H,18-20H2,(H,28,32)(H,29,31)/b17-16+/t24-,25-/m0/s1 | | 定義日: | 2011-07-18 | | 最終更新日: | 2011-09-02 | | 識別子（ID）: | N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-Nalpha-[(2E)-3-phenylprop-2-enoyl]-L-phenylalaninamide |
|
 | | PB8 | | 表記: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide | | 組成式: | C38 H46 F2 N4 O4 | | SMILES: | Fc1cc(cc(F)c1)CC(NC(=O)C(N2C(=O)C(NC(=O)C)(CC2)CC(C)C)CCc3ccccc3)C(O)C5NCc4ccccc4C5 | | InChi: | InChI=1S/C38H46F2N4O4/c1-24(2)22-38(43-25(3)45)15-16-44(37(38)48)34(14-13-26-9-5-4-6-10-26)36(47)42-33(19-27-17-30(39)21-31(40)18-27)35(46)32-20-28-11-7-8-12-29(28)23-41-32/h4-12,17-18,21,24,32-35,41,46H,13-16,19-20,22-23H2,1-3H3,(H,42,47)(H,43,45)/t32-,33+,34+,35-,38+/m1/s1 | | 定義日: | 2011-06-24 | | 最終更新日: | 2011-09-02 | | 識別子（ID）: | (2S)-2-[(3R)-3-(acetylamino)-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-{(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl}-4-phenylbutanamide |
|
 | | 3RS | | 表記: | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide | | 組成式: | C27 H33 N3 O2 | | SMILES: | O=C(NC1CC(OCC1)(C)C)C(C)Cc3cc4cc(c2ccccc2C)ccc4nc3N | | InChi: | InChI=1S/C27H33N3O2/c1-17-7-5-6-8-23(17)19-9-10-24-20(14-19)15-21(25(28)30-24)13-18(2)26(31)29-22-11-12-32-27(3,4)16-22/h5-10,14-15,18,22H,11-13,16H2,1-4H3,(H2,28,30)(H,29,31)/t18-,22-/m1/s1 | | 定義日: | 2011-05-04 | | 最終更新日: | 2011-08-26 | | 識別子（ID）: | (2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyltetrahydro-2H-pyran-4-yl]-2-methylpropanamide |
|
 | | 3RU | | 表記: | 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide | | 組成式: | C19 H25 N3 O | | SMILES: | O=C(NCC1CCCCC1)CCc2cc3ccccc3nc2N | | InChi: | InChI=1S/C19H25N3O/c20-19-16(12-15-8-4-5-9-17(15)22-19)10-11-18(23)21-13-14-6-2-1-3-7-14/h4-5,8-9,12,14H,1-3,6-7,10-11,13H2,(H2,20,22)(H,21,23) | | 定義日: | 2011-05-05 | | 最終更新日: | 2011-08-26 | | 識別子（ID）: | 3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide |
|
