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4QO
4QO
表記:2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
組成式:C22 H26 Cl N3 O2
SMILES:c2c(NC(NC(C)(C)c1cc(ccc1)/C(C)=C)=O)cc(C(=O)N(C)C)c(c2)Cl
InChi:InChI=1S/C22H26ClN3O2/c1-14(2)15-8-7-9-16(12-15)22(3,4)25-21(28)24-17-10-11-19(23)18(13-17)20(27)26(5)6/h7-13H,1H2,2-6H3,(H2,24,25,28)
定義日:2015-05-12
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:2-chloro-N,N-dimethyl-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]benzamide
4T7
4T7
表記:(1R)-1-(naphthalen-2-yl)ethane-1,2-diol
組成式:C12 H12 O2
SMILES:c1c(ccc2c1cccc2)C(CO)O
InChi:InChI=1S/C12H12O2/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-14H,8H2/t12-/m0/s1
定義日:2015-05-21
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:(1R)-1-(naphthalen-2-yl)ethane-1,2-diol
4UE
4UE
表記:ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate
組成式:C15 H15 N3 O2
SMILES:c1(cc2cc(nc2cc1)C(OCC)=O)c3cncn3C
InChi:InChI=1S/C15H15N3O2/c1-3-20-15(19)13-7-11-6-10(4-5-12(11)17-13)14-8-16-9-18(14)2/h4-9,17H,3H2,1-2H3
定義日:2015-05-28
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:ethyl 5-(1-methyl-1H-imidazol-5-yl)-1H-indole-2-carboxylate
4UF
4UF
表記:4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
組成式:C24 H22 N4 O5
SMILES:c1c4cc(C(=O)OCC)nc4ccc1c3cc(C(=O)NCc2ccc(C(=O)O)cc2)nn3C
InChi:InChI=1S/C24H22N4O5/c1-3-33-24(32)20-11-17-10-16(8-9-18(17)26-20)21-12-19(27-28(21)2)22(29)25-13-14-4-6-15(7-5-14)23(30)31/h4-12,26H,3,13H2,1-2H3,(H,25,29)(H,30,31)
定義日:2015-05-28
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:4-{[({5-[2-(ethoxycarbonyl)-1H-indol-5-yl]-1-methyl-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
4UM
4UM
表記:ethyl 5-carbamoyl-1H-indole-2-carboxylate
組成式:C12 H12 N2 O3
SMILES:C(=O)(OCC)c1cc2c(n1)ccc(C(N)=O)c2
InChi:InChI=1S/C12H12N2O3/c1-2-17-12(16)10-6-8-5-7(11(13)15)3-4-9(8)14-10/h3-6,14H,2H2,1H3,(H2,13,15)
定義日:2015-05-29
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:ethyl 5-carbamoyl-1H-indole-2-carboxylate
4UT
4UT
表記:4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide
組成式:C27 H29 N5 O2
SMILES:c2(ccc(N1CCN(CC)CC1)cc2)C(=O)Nc3nnc5c3ccc(c4cccc(c4)OC)c5
InChi:InChI=1S/C27H29N5O2/c1-3-31-13-15-32(16-14-31)22-10-7-19(8-11-22)27(33)28-26-24-12-9-21(18-25(24)29-30-26)20-5-4-6-23(17-20)34-2/h4-12,17-18H,3,13-16H2,1-2H3,(H2,28,29,30,33)
定義日:2015-06-02
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:4-(4-ethylpiperazin-1-yl)-N-[6-(3-methoxyphenyl)-2H-indazol-3-yl]benzamide
4V3
4V3
表記:2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose
組成式:C16 H19 N O9 S
SMILES:C(O)C1OC(C(C(C1O)O)NC(=O)OCC3=Cc2c(cccc2)S3(=O)=O)O
InChi:InChI=1S/C16H19NO9S/c18-6-10-13(19)14(20)12(15(21)26-10)17-16(22)25-7-9-5-8-3-1-2-4-11(8)27(9,23)24/h1-5,10,12-15,18-21H,6-7H2,(H,17,22)/t10-,12-,13-,14-,15-/m1/s1
定義日:2015-06-04
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:2-deoxy-2-({[(1,1-dioxido-1-benzothiophen-2-yl)methoxy]carbonyl}amino)-beta-D-glucopyranose
Q67
Q67
表記:N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
組成式:C21 H16 Cl2 N4 O2
SMILES:O=C(Nc3cc1c(oc(n1)c2ccncc2)cc3)C(C)Nc4cccc(c4Cl)Cl
InChi:InChI=1S/C21H16Cl2N4O2/c1-12(25-16-4-2-3-15(22)19(16)23)20(28)26-14-5-6-18-17(11-14)27-21(29-18)13-7-9-24-10-8-13/h2-12,25H,1H3,(H,26,28)/t12-/m0/s1
定義日:2015-05-12
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:N~2~-(2,3-dichlorophenyl)-N-[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]-L-alaninamide
QZE
QZE
表記:4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-5,6-dihydro-1H-benzo[h]quinolin-4-yl]benzoic acid
組成式:C24 H16 N4 O3
SMILES:O=C(O)c1ccc(cc1)C4=C(C#N)C(=O)NC=5c3c(c(c2cnnc2)ccc3)CCC4=5
InChi:InChI=1S/C24H16N4O3/c25-10-20-21(13-4-6-14(7-5-13)24(30)31)19-9-8-17-16(15-11-26-27-12-15)2-1-3-18(17)22(19)28-23(20)29/h1-7,11-12H,8-9H2,(H,26,27)(H,28,29)(H,30,31)
定義日:2014-05-30
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:4-[3-cyano-2-oxo-7-(1H-pyrazol-4-yl)-1,2,5,6-tetrahydrobenzo[h]quinolin-4-yl]benzoic acid
QZK
QZK
表記:{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
組成式:C13 H15 N O8 P2 S
SMILES:O=S(=O)(NC(P(=O)(O)O)P(=O)(O)O)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C13H15NO8P2S/c15-23(16,17)13(24(18,19)20)14-25(21,22)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13-14H,(H2,15,16,17)(H2,18,19,20)
定義日:2014-06-24
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:{[(biphenyl-4-ylsulfonyl)amino]methanediyl}bis(phosphonic acid)
R30
R30
表記:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
組成式:C22 H21 N5 O2 S
SMILES:O=C(N(c1ccc(NC(CC)=O)cc1)Cc2cscc2)Cn3nnc4c3cccc4
InChi:InChI=1S/C22H21N5O2S/c1-2-21(28)23-17-7-9-18(10-8-17)26(13-16-11-12-30-15-16)22(29)14-27-20-6-4-3-5-19(20)24-25-27/h3-12,15H,2,13-14H2,1H3,(H,23,28)
定義日:2015-03-06
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:N-{4-[(1H-benzotriazol-1-ylacetyl)(thiophen-3-ylmethyl)amino]phenyl}propanamide
R8J
R8J
表記:6-(5-oxo-4-(1H-1,2,3-triazol-1-yl)-2,5-dihydro-1H-pyrazol-1-yl)nicotinic acid
組成式:C11 H8 N6 O3
SMILES:OC(=O)c1ccc(nc1)N2NC=C(n3ccnn3)C2=O
InChi:InChI=1S/C11H8N6O3/c18-10-8(16-4-3-13-15-16)6-14-17(10)9-2-1-7(5-12-9)11(19)20/h1-6,14H,(H,19,20)
定義日:2015-06-04
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:6-[3-oxidanylidene-4-(1,2,3-triazol-1-yl)-1H-pyrazol-2-yl]pyridine-3-carboxylic acid
S2I
S2I
表記:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
組成式:C22 H25 N5 O
SMILES:OCCCNc1cc(nc(n1)c2ccccn2)N3CCc4ccccc4CC3
InChi:InChI=1S/C22H25N5O/c28-15-5-12-24-20-16-21(26-22(25-20)19-8-3-4-11-23-19)27-13-9-17-6-1-2-7-18(17)10-14-27/h1-4,6-8,11,16,28H,5,9-10,12-15H2,(H,24,25,26)
定義日:2015-05-01
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propan-1-ol
F5C
F5C
表記:penta-fluorocinnamic acid
組成式:C9 H3 F5 O2
SMILES:[C@H](=Cc1c(F)c(F)c(c(c1F)F)F)C(O)=O
InChi:InChI=1S/C9H3F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H,(H,15,16)/b2-1+
定義日:2015-04-14
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:(2E)-3-(pentafluorophenyl)prop-2-enoic acid
FZZ
FZZ
表記:1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol
組成式:C22 H29 N4 O9 P
SMILES:O=C1NC(=O)N=C4C1N=C2CC(c3c2c(cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)C
InChi:InChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1
定義日:2015-04-14
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol
5M1
5M1
表記:5-methyl-1H-pyrrole-2-carboxylic acid
組成式:C6 H7 N O2
SMILES:C(c1ccc(C)n1)(=O)O
InChi:InChI=1S/C6H7NO2/c1-4-2-3-5(7-4)6(8)9/h2-3,7H,1H3,(H,8,9)
定義日:2015-03-04
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:5-methyl-1H-pyrrole-2-carboxylic acid
4EL
4EL
表記:3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
組成式:C23 H21 N5 O5 S2
SMILES:c2c(c1ccc(OC)nc1)cc(cc2CNc4ccc(S(=O)(Nc3nnc(C)s3)=O)cc4)C(O)=O
InChi:InChI=1S/C23H21N5O5S2/c1-14-26-27-23(34-14)28-35(31,32)20-6-4-19(5-7-20)24-12-15-9-17(11-18(10-15)22(29)30)16-3-8-21(33-2)25-13-16/h3-11,13,24H,12H2,1-2H3,(H,27,28)(H,29,30)
定義日:2015-03-10
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:3-(6-methoxypyridin-3-yl)-5-[({4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}amino)methyl]benzoic acid
4J7
4J7
表記:2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
組成式:C26 H25 F2 N7 O6 S2
SMILES:c2c(S(=O)(=O)Cc1cccc([N+]([O-])=O)c1F)cc(c(c2)Sc3nc(c(OC)c(n3)N4CCOCC4)Nc5cc(nn5)C)F
InChi:InChI=1S/C26H25F2N7O6S2/c1-15-12-21(33-32-15)29-24-23(40-2)25(34-8-10-41-11-9-34)31-26(30-24)42-20-7-6-17(13-18(20)27)43(38,39)14-16-4-3-5-19(22(16)28)35(36)37/h3-7,12-13H,8-11,14H2,1-2H3,(H2,29,30,31,32,33)
定義日:2015-03-20
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine
4LC
4LC
表記:3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
組成式:C29 H25 N5 O3
SMILES:c2(ccc1nc(n(C)c1c2)c3cnc4c3ccc(c4)C#N)C(N6CCOC(c5ccccc5)C6CO)=O
InChi:InChI=1S/C29H25N5O3/c1-33-25-14-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)8-10-23(25)32-28(33)22-16-31-24-13-18(15-30)7-9-21(22)24/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3/t26-,27-/m0/s1
定義日:2015-04-10
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:3-(6-{[(2S,3S)-3-(hydroxymethyl)-2-phenylmorpholin-4-yl]carbonyl}-1-methyl-1H-benzimidazol-2-yl)-1H-indole-6-carbonitrile
4LR
4LR
表記:Dimethylallyl monophosphate
組成式:C5 H11 O4 P
SMILES:OP(OCC=C(C)C)(O)=O
InChi:InChI=1S/C5H11O4P/c1-5(2)3-4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)
定義日:2015-04-13
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:3-methylbut-2-en-1-yl dihydrogen phosphate
4LV
4LV
表記:(2E)-2-methyl-3-phenylprop-2-enoic acid
組成式:C10 H10 O2
SMILES:C/C(C(O)=O)=Cc1ccccc1
InChi:InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
定義日:2015-04-14
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:(2E)-2-methyl-3-phenylprop-2-enoic acid
4LW
4LW
表記:(2Z)-2-fluoro-3-phenylprop-2-enoic acid
組成式:C9 H7 F O2
SMILES:FC(=C/c1ccccc1)C(O)=O
InChi:InChI=1S/C9H7FO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-6H,(H,11,12)/b8-6-
定義日:2015-04-14
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:(2Z)-2-fluoro-3-phenylprop-2-enoic acid
4N5
4N5
表記:1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
組成式:C16 H13 Cl N4 O3 S
SMILES:CC(c1cccc(c1)n2c(nnn2)S(Cc3cccc(c3)Cl)(=O)=O)=O
InChi:InChI=1S/C16H13ClN4O3S/c1-11(22)13-5-3-7-15(9-13)21-16(18-19-20-21)25(23,24)10-12-4-2-6-14(17)8-12/h2-9H,10H2,1H3
定義日:2015-04-19
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:1-(3-{5-[(3-chlorobenzyl)sulfonyl]-1H-tetrazol-1-yl}phenyl)ethanone
4P1
4P1
表記:4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
組成式:C24 H19 Cl2 F N2 O2
SMILES:C(=O)(c1c(cccc1Cl)F)N2c3c(CCC2)cc(cc3)c4cc(ccc4Cl)C(=O)NC
InChi:InChI=1S/C24H19Cl2FN2O2/c1-28-23(30)16-7-9-18(25)17(13-16)14-8-10-21-15(12-14)4-3-11-29(21)24(31)22-19(26)5-2-6-20(22)27/h2,5-10,12-13H,3-4,11H2,1H3,(H,28,30)
定義日:2015-04-30
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:4-chloro-3-[1-(2-chloro-6-fluorobenzoyl)-1,2,3,4-tetrahydroquinolin-6-yl]-N-methylbenzamide
4P3
4P3
表記:6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide
組成式:C23 H16 Cl2 F4 N2 O3
SMILES:O=C(c1ccc(Cl)c(c1)c2ccc(c(c2)OCC(F)(F)F)N(C(c3c(cccc3F)Cl)=O)C)N
InChi:InChI=1S/C23H16Cl2F4N2O3/c1-31(22(33)20-16(25)3-2-4-17(20)26)18-8-6-12(10-19(18)34-11-23(27,28)29)14-9-13(21(30)32)5-7-15(14)24/h2-10H,11H2,1H3,(H2,30,32)
定義日:2015-04-30
最終更新日:2015-06-12
公開日:2015-06-17
識別子（ID）:6-chloro-4'-[(2-chloro-6-fluorobenzoyl)(methyl)amino]-3'-(2,2,2-trifluoroethoxy)biphenyl-3-carboxamide

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