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8XZ
8XZ
表記:[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
組成式:C13 H19 O4 P S
SMILES:CC(=O)SC[CH](CCCc1ccccc1)[P](O)(O)=O
InChi:InChI=1S/C13H19O4PS/c1-11(14)19-10-13(18(15,16)17)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-10H2,1H3,(H2,15,16,17)/t13-/m1/s1
定義日:2017-03-22
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:[(2~{R})-1-ethanoylsulfanyl-5-phenyl-pentan-2-yl]phosphonic acid
8YP
8YP
表記:decanal
組成式:C10 H20 O
SMILES:CCCCCCCCCC=O
InChi:InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
定義日:2017-03-21
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:decanal
6QV
6QV
表記:(4-nitrophenoxy)-phenyl-phosphinic acid
組成式:C12 H10 N O5 P
SMILES:O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2
InChi:InChI=1S/C12H10NO5P/c14-13(15)10-6-8-11(9-7-10)18-19(16,17)12-4-2-1-3-5-12/h1-9H,(H,16,17)
定義日:2016-05-26
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:(4-nitrophenoxy)-phenyl-phosphinic acid
8HM
8HM
表記:6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
組成式:C24 H27 N5 O3 S
SMILES:N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC
InChi:InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3
定義日:2017-02-07
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
8HP
8HP
表記:6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
組成式:C18 H15 Cl N4 O S
SMILES:c5c(CN3C(n4c(c2c1CCCCc1sc23)ncn4)=O)ccc(c5)Cl
InChi:InChI=1S/C18H15ClN4OS/c19-12-7-5-11(6-8-12)9-22-17-15(13-3-1-2-4-14(13)25-17)16-20-10-21-23(16)18(22)24/h5-8,10H,1-4,9H2
定義日:2017-02-07
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:6-[(4-chlorophenyl)methyl]-8,9,10,11-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
8Q7
8Q7
表記:9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
組成式:C22 H19 F2 N5 O3 S
SMILES:N3(Cc1ccc(OC)cc1)c5c(c2ncnn2C3=O)c4CCN(Cc4s5)C(C6C(C6)(F)F)=O
InChi:InChI=1S/C22H19F2N5O3S/c1-32-13-4-2-12(3-5-13)9-28-20-17(18-25-11-26-29(18)21(28)31)14-6-7-27(10-16(14)33-20)19(30)15-8-22(15,23)24/h2-5,11,15H,6-10H2,1H3/t15-/m0/s1
定義日:2017-02-28
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:9-[(1S)-2,2-difluorocyclopropane-1-carbonyl]-6-[(4-methoxyphenyl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
8R7
8R7
表記:2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
組成式:C22 H21 N O3
SMILES:c2cc(c(C1CCCC1)cc2c3ccnc4cc(OC)ccc34)C(O)=O
InChi:InChI=1S/C22H21NO3/c1-26-16-7-9-18-17(10-11-23-21(18)13-16)15-6-8-19(22(24)25)20(12-15)14-4-2-3-5-14/h6-14H,2-5H2,1H3,(H,24,25)
定義日:2017-03-03
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-cyclopentyl-4-(7-methoxyquinolin-4-yl)benzoic acid
G3Z
G3Z
表記:1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
組成式:C22 H20 N6 O
SMILES:CCNC(=O)Nc1cc2c(ccc(Nc3cccnc3)c2cn1)c4ccncc4
InChi:InChI=1S/C22H20N6O/c1-2-25-22(29)28-21-12-18-17(15-7-10-23-11-8-15)5-6-20(19(18)14-26-21)27-16-4-3-9-24-13-16/h3-14,27H,2H2,1H3,(H2,25,26,28,29)
定義日:2016-12-12
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:1-ethyl-3-[5-pyridin-4-yl-8-(pyridin-3-ylamino)isoquinolin-3-yl]urea
128
128
表記:SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE-ADENINE-TRIPHOSPHATE
組成式:C16 H17 N8 O19 P3
SMILES:P(=O)(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(C2C1OC3(O2)C(=C/C(C=C3[N+](=O)[O-])=[N+](/O)[O-])[N+](=O)[O-])n4cnc5c(N)ncnc45
InChi:InChI=1S/C16H17N8O19P3/c17-13-10-14(19-4-18-13)21(5-20-10)15-12-11(7(39-15)3-38-45(34,35)43-46(36,37)42-44(31,32)33)40-16(41-12)8(23(27)28)1-6(22(25)26)2-9(16)24(29)30/h1-2,4-5,7,11-12,15H,3H2,(H,25,26)(H,34,35)(H,36,37)(H2,17,18,19)(H2,31,32,33)/t7-,11-,12-,15-/m1/s1
定義日:2001-02-28
最終更新日:2017-04-18
識別子（ID）:2',3'-O-{(1R)-4-[hydroxy(oxo)-lambda~5~-azanylidene]-2,6-dinitrocyclohexa-2,5-diene-1,1-diyl}adenosine 5'-(tetrahydrogen triphosphate)
UC9
UC9
表記:4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid
組成式:C24 H22 N4 O4
SMILES:c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N
InChi:InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1
定義日:2016-04-20
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid
QPR
QPR
表記:1-(1-methylindol-3-yl)ethanone
組成式:C11 H11 N O
SMILES:Cn1cc(C(C)=O)c2ccccc12
InChi:InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3
定義日:2016-12-20
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:1-(1-methylindol-3-yl)ethanone
N42
N42
表記:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
組成式:C38 H41 N5 O5
SMILES:C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
定義日:2016-04-20
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
PKU
PKU
表記:4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide
組成式:C6 H7 Br N2 O
SMILES:CNC(=O)c1[nH]cc(Br)c1
InChi:InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)
定義日:2016-12-20
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide
OK1
OK1
表記:3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
組成式:C15 H16 Cl N O5
SMILES:OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12
InChi:InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)
定義日:2017-01-31
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:3-[5-chloranyl-6-(cyclobutylmethoxy)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid
78L
78L
表記:~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
組成式:C33 H30 F2 N4 O4 S
SMILES:Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6
InChi:InChI=1S/C33H30F2N4O4S/c34-26-18-27(35)29(38-33(42)30-2-1-15-44-30)19-28(26)37-23-7-8-24-21(16-23)5-3-20-4-6-22(17-25(20)31(24)40)32(41)36-9-10-39-11-13-43-14-12-39/h1-2,4,6-8,15-19,37H,3,5,9-14H2,(H,36,41)(H,38,42)
定義日:2016-09-13
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
79Q
79Q
表記:3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
組成式:C35 H33 F N4 O4
SMILES:Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
InChi:InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
定義日:2016-09-19
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
7F4
7F4
表記:(3~{R})-3-azanylazepan-2-one
組成式:C6 H12 N2 O
SMILES:N[CH]1CCCCNC1=O
InChi:InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1
定義日:2016-10-18
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:(3~{R})-3-azanylazepan-2-one
7F7
7F7
表記:[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
組成式:C14 H20 N3 O6 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=N[CH]2CCCCNC2=O)c1O
InChi:InChI=1S/C14H20N3O6P/c1-9-13(18)11(10(6-16-9)8-23-24(20,21)22)7-17-12-4-2-3-5-15-14(12)19/h6-7,12,18H,2-5,8H2,1H3,(H,15,19)(H2,20,21,22)/b17-7+/t12-/m1/s1
定義日:2016-10-18
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:[6-methyl-5-oxidanyl-4-[(~{E})-[(3~{R})-2-oxidanylideneazepan-3-yl]iminomethyl]pyridin-3-yl]methyl dihydrogen phosphate
6Z6
6Z6
表記:2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
組成式:C27 H22 N2 O3
SMILES:COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N
InChi:InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1
定義日:2016-07-28
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:(7~{S})-2-azanyl-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxidanylidene-4,6,7,8-tetrahydrochromene-3-carbonitrile
74F
74F
表記:3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
組成式:C19 H22 N10 O
SMILES:C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
InChi:InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
定義日:2016-08-23
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
74H
74H
表記:1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
組成式:C20 H19 N9 O
SMILES:Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
InChi:InChI=1S/C20H19N9O/c1-28-19(20(8-9-20)12-5-3-2-4-6-12)25-17(27-28)14-11-23-15(21)18(24-14)29-10-7-13(26-29)16(22)30/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H2,22,30)
定義日:2016-08-24
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
74J
74J
表記:1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
組成式:C20 H19 N9 O
SMILES:Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5cc(cn5)C(N)=O
InChi:InChI=1S/C20H19N9O/c1-28-19(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-15(21)18(25-14)29-11-12(9-24-29)16(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
定義日:2016-08-24
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
74K
74K
表記:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
組成式:C20 H19 N9 O
SMILES:Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O
InChi:InChI=1S/C20H19N9O/c1-28-18(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-16(21)15(25-14)12-9-24-29(11-12)19(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
定義日:2016-08-24
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
74L
74L
表記:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide
組成式:C21 H23 N9 O2 S
SMILES:CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn(C)c(n3)C4(CC4)c5ccccc5
InChi:InChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23)
定義日:2016-08-24
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide
74N
74N
表記:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide
組成式:C23 H21 N7 O
SMILES:Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5ccc(cc5)C(N)=O
InChi:InChI=1S/C23H21N7O/c1-30-22(23(11-12-23)16-5-3-2-4-6-16)28-21(29-30)17-13-26-19(24)18(27-17)14-7-9-15(10-8-14)20(25)31/h2-10,13H,11-12H2,1H3,(H2,24,26)(H2,25,31)
定義日:2016-08-24
最終更新日:2017-04-14
公開日:2017-04-19
識別子（ID）:4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide

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件を2024-07-31に公開中

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