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38C
38C
表記:3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
組成式:C18 H14 F3 N3 O3
SMILES:FC(F)(F)c1cc2nc(c(nc2cc1)C(=O)O)NCc3ccc(OC)cc3
InChi:InChI=1S/C18H14F3N3O3/c1-27-12-5-2-10(3-6-12)9-22-16-15(17(25)26)23-13-7-4-11(18(19,20)21)8-14(13)24-16/h2-8H,9H2,1H3,(H,22,24)(H,25,26)
定義日:2014-04-04
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:3-[(4-methoxybenzyl)amino]-6-(trifluoromethyl)quinoxaline-2-carboxylic acid
3F7
3F7
表記:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
組成式:C14 H8 N2 O4
SMILES:O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O
InChi:InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H
定義日:2014-08-06
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
3F8
3F8
表記:1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
組成式:C14 H16 N2 O6
SMILES:O=C1C=CC(=O)N1CCOCCOCCN2C(=O)C=CC2=O
InChi:InChI=1S/C14H16N2O6/c17-11-1-2-12(18)15(11)5-7-21-9-10-22-8-6-16-13(19)3-4-14(16)20/h1-4H,5-10H2
定義日:2014-08-07
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:1,1'-[ethane-1,2-diylbis(oxyethane-2,1-diyl)]bis(1H-pyrrole-2,5-dione)
3GQ
3GQ
表記:benzene-1,2,3-tricarboxylic acid
組成式:C9 H6 O6
SMILES:O=C(O)c1cccc(C(=O)O)c1C(=O)O
InChi:InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
定義日:2014-08-19
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:benzene-1,2,3-tricarboxylic acid
8H8
8H8
表記:2-fluoro-4-hydroxybenzonitrile
組成式:C7 H4 F N O
SMILES:Fc1c(C#N)ccc(O)c1
InChi:InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
定義日:2014-09-22
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:2-fluoro-4-hydroxybenzonitrile
2J3
2J3
表記:(2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
組成式:C9 H20 O4
SMILES:O(C(CO)C)CC(OCC(O)C)C
InChi:InChI=1S/C9H20O4/c1-7(11)5-12-9(3)6-13-8(2)4-10/h7-11H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
定義日:2014-04-02
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:(2R)-2-{[(2R)-2-{[(2R)-2-hydroxypropyl]oxy}propyl]oxy}propan-1-ol
4NO
4NO
表記:4-nitro-2-phosphonobenzoic acid
組成式:C7 H6 N O7 P
SMILES:[O-][N+](=O)c1cc(c(C(=O)O)cc1)P(=O)(O)O
InChi:InChI=1S/C7H6NO7P/c9-7(10)5-2-1-4(8(11)12)3-6(5)16(13,14)15/h1-3H,(H,9,10)(H2,13,14,15)
定義日:2014-08-27
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:4-nitro-2-phosphonobenzoic acid
4QE
4QE
表記:6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
組成式:C19 H23 N5 O
SMILES:n3c2c(nc(c1ccccc1C)n2)c(nc3N)OCC4CCCCC4
InChi:InChI=1S/C19H23N5O/c1-12-7-5-6-10-14(12)16-21-15-17(22-16)23-19(20)24-18(15)25-11-13-8-3-2-4-9-13/h5-7,10,13H,2-4,8-9,11H2,1H3,(H3,20,21,22,23,24)
定義日:2013-11-19
最終更新日:2014-12-05
公開日:2014-12-10
識別子（ID）:6-(cyclohexylmethoxy)-8-(2-methylphenyl)-9H-purin-2-amine
OWL
OWL
表記:N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
組成式:C18 H17 N7
SMILES:n1ccnc1Nc4ccc(Nc3ccc(Nc2nccn2)cc3)cc4
InChi:InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
定義日:2009-01-13
最終更新日:2014-12-03
識別子（ID）:N-(1H-imidazol-2-yl)-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
SZ6
SZ6
表記:N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
組成式:C28 H23 Cl F2 N4 O4
SMILES:Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)F)cc3)c(cn4)C
InChi:InChI=1S/C28H23ClF2N4O4/c1-16-13-33-28(29)34-24(16)19-6-8-20(9-7-19)35(27(39)22-11-10-21(36)12-23(22)37)15-18-4-2-17(3-5-18)14-32-26(38)25(30)31/h2-13,25,36-37H,14-15H2,1H3,(H,32,38)
定義日:2014-10-06
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
T0T
T0T
表記:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
組成式:C19 H22 N O6 P
SMILES:O=P(O)(OCC3OC(c2ccc(C=Cc1ccccc1N)cc2)CC3O)O
InChi:InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
定義日:2014-06-24
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
QAC
QAC
表記:N-[4-(hydroxymethyl)benzoyl]-beta-alanine
組成式:C11 H13 N O4
SMILES:O=C(O)CCNC(=O)c1ccc(cc1)CO
InChi:InChI=1S/C11H13NO4/c13-7-8-1-3-9(4-2-8)11(16)12-6-5-10(14)15/h1-4,13H,5-7H2,(H,12,16)(H,14,15)
定義日:2014-10-01
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:N-[4-(hydroxymethyl)benzoyl]-beta-alanine
32V
32V
表記:2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one
組成式:C15 H17 N3 O S
SMILES:O=C1c3scc(C#C)c3N=C(N1CC)NC2CCCC2
InChi:InChI=1S/C15H17N3OS/c1-3-10-9-20-13-12(10)17-15(18(4-2)14(13)19)16-11-7-5-6-8-11/h1,9,11H,4-8H2,2H3,(H,16,17)
定義日:2014-05-30
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:2-(cyclopentylamino)-3-ethyl-7-ethynylthieno[3,2-d]pyrimidin-4(3H)-one
3LQ
3LQ
表記:5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
組成式:C23 H17 N3 O4
SMILES:N#Cc1ccc4c(c1)cccc4Oc3ccccc3OCCN2C=CC(=O)NC2=O
InChi:InChI=1S/C23H17N3O4/c24-15-16-8-9-18-17(14-16)4-3-7-19(18)30-21-6-2-1-5-20(21)29-13-12-26-11-10-22(27)25-23(26)28/h1-11,14H,12-13H2,(H,25,27,28)
定義日:2014-09-17
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:5-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
3UD
3UD
表記:4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
組成式:C37 H41 Cl2 F N2 O7 S
SMILES:O=C(O)c1ccc(cc1OC)NC(=O)CC5(C(=O)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C(c3ccc(Cl)c(F)c3)C(c4cccc(Cl)c4)C5)C
InChi:InChI=1S/C37H41Cl2FN2O7S/c1-36(2,3)50(47,48)20-30(21-9-10-21)42-33(23-11-14-28(39)29(40)16-23)27(22-7-6-8-24(38)15-22)18-37(4,35(42)46)19-32(43)41-25-12-13-26(34(44)45)31(17-25)49-5/h6-8,11-17,21,27,30,33H,9-10,18-20H2,1-5H3,(H,41,43)(H,44,45)/t27-,30-,33-,37-/m1/s1
定義日:2014-11-03
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:4-({[(3R,5R,6S)-1-[(1S)-2-(tert-butylsulfonyl)-1-cyclopropylethyl]-6-(4-chloro-3-fluorophenyl)-5-(3-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetyl}amino)-2-methoxybenzoic acid
3US
3US
表記:N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
組成式:C33 H51 N9 O5
SMILES:O=C(NCCCCNc4ncnc1c4ncn1C2OC(C(O)C2O)CN(C(C)C)CCCNC(=O)Nc3ccc(cc3)C(C)(C)C)C
InChi:InChI=1S/C33H51N9O5/c1-21(2)41(17-9-16-36-32(46)40-24-12-10-23(11-13-24)33(4,5)6)18-25-27(44)28(45)31(47-25)42-20-39-26-29(37-19-38-30(26)42)35-15-8-7-14-34-22(3)43/h10-13,19-21,25,27-28,31,44-45H,7-9,14-18H2,1-6H3,(H,34,43)(H,35,37,38)(H2,36,40,46)/t25-,27-,28-,31-/m1/s1
定義日:2014-11-06
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:N-[4-(acetylamino)butyl]-5'-[(3-{[(4-tert-butylphenyl)carbamoyl]amino}propyl)(propan-2-yl)amino]-5'-deoxyadenosine
3UW
3UW
表記:(4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
組成式:C20 H19 F N4 O3
SMILES:Fc1ncccc1c5cc3c(OC4CCCOC4C32N=C(N)N(C2=O)C)cc5
InChi:InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-10-11(12-4-2-8-23-17(12)21)6-7-14(13)28-15-5-3-9-27-16(15)20/h2,4,6-8,10,15-16H,3,5,9H2,1H3,(H2,22,24)/t15-,16-,20-/m0/s1
定義日:2014-11-07
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(4S,4a'S,10a'R)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
3UX
3UX
表記:(4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
組成式:C21 H21 F N4 O3
SMILES:Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(N)N(C3=O)C)C)cc5
InChi:InChI=1S/C21H21FN4O3/c1-20-8-4-10-28-17(20)21(18(27)26(2)19(23)25-21)14-11-12(6-7-15(14)29-20)13-5-3-9-24-16(13)22/h3,5-7,9,11,17H,4,8,10H2,1-2H3,(H2,23,25)/t17-,20-,21+/m1/s1
定義日:2014-11-07
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(4S,4a'R,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1,4a'-dimethyl-3',4',4a',10a'-tetrahydro-2'H-spiro[imidazole-4,10'-pyrano[3,2-b]chromen]-5(1H)-one
3UY
3UY
表記:(4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
組成式:C20 H20 F N3 O3
SMILES:Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
InChi:InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20+/m1/s1
定義日:2014-11-07
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(4R,4a'R,10a'S)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
7TJ
7TJ
表記:N-[4-(2-CHLORO-5-METHYLPYRIMIDIN-4-YL)PHENYL]-2,4-DIHYDROXY-N-(4-{[(TRIFLUOROACETYL)AMINO]METHYL}BENZYL)BENZAMIDE
組成式:C28 H22 Cl F3 N4 O4
SMILES:Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(cc2)CNC(=O)C(F)(F)F)cc3)c(cn4)C
InChi:InChI=1S/C28H22ClF3N4O4/c1-16-13-34-27(29)35-24(16)19-6-8-20(9-7-19)36(25(39)22-11-10-21(37)12-23(22)38)15-18-4-2-17(3-5-18)14-33-26(40)28(30,31)32/h2-13,37-38H,14-15H2,1H3,(H,33,40)
定義日:2014-10-06
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-2,4-dihydroxy-N-(4-{[(trifluoroacetyl)amino]methyl}benzyl)benzamide
38K
38K
表記:3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
組成式:C22 H19 N5 O6 S
SMILES:O=C(O)c1cc(ccc1)Nc4c(cnc3cc(c2cnc(OC)nc2OC)ccc34)S(=O)(=O)N
InChi:InChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)
定義日:2014-07-07
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
38Q
38Q
表記:3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
組成式:C23 H19 N5 O5
SMILES:O=C(O)c1cc(ccc1)Nc4c(C(=O)N)cnc3cc(c2cnc(OC)nc2OC)ccc34
InChi:InChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)
定義日:2014-07-08
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
39D
39D
表記:4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
組成式:C26 H31 N5 O2
SMILES:O=C(NC(c1nc(cn1)c2ccc(C(=O)N)cc2)Cc3ccccc3)C4CCC(CN)CC4
InChi:InChI=1S/C26H31N5O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33)/t18-,21-,22-/m0/s1
定義日:2014-07-11
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:4-{2-[(1S)-1-({[trans-4-(aminomethyl)cyclohexyl]carbonyl}amino)-2-phenylethyl]-1H-imidazol-4-yl}benzamide
3G1
3G1
表記:2-[(S)-benzylsulfinyl]benzoic acid
組成式:C14 H12 O3 S
SMILES:O=S(c1ccccc1C(=O)O)Cc2ccccc2
InChi:InChI=1S/C14H12O3S/c15-14(16)12-8-4-5-9-13(12)18(17)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)/t18-/m0/s1
定義日:2014-08-12
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:2-[(S)-benzylsulfinyl]benzoic acid
3J9
3J9
表記:(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine
組成式:C20 H20 F N3 O3
SMILES:Fc1ncccc1c5cc4c(OC2(CCCOC2C43N=C(OC3)N)C)cc5
InChi:InChI=1S/C20H20FN3O3/c1-19-7-3-9-25-17(19)20(11-26-18(22)24-20)14-10-12(5-6-15(14)27-19)13-4-2-8-23-16(13)21/h2,4-6,8,10,17H,3,7,9,11H2,1H3,(H2,22,24)/t17-,19-,20-/m0/s1
定義日:2014-08-22
最終更新日:2014-11-28
公開日:2014-12-03
識別子（ID）:(4R,4a'S,10a'R)-8'-(2-fluoropyridin-3-yl)-4a'-methyl-3',4',4a',10a'-tetrahydro-2'H-spiro[1,3-oxazole-4,10'-pyrano[3,2-b]chromen]-2-amine

223532

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