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VT2
VT2
表記:(R)-4-((4-((6-(2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(1H-tetrazol-1-yl)propyl)pyridin-3-yl)ethynyl)phenoxy)methyl)benzonitrile
組成式:C31 H22 F4 N6 O2
SMILES:O[C](Cn1cnnn1)(c2ccc(F)cc2F)C(F)(F)c3ccc(C=Cc4ccc(OCc5ccc(cc5)C#N)cc4)cn3
InChi:InChI=1S/C31H22F4N6O2/c32-25-10-13-27(28(33)15-25)30(42,19-41-20-38-39-40-41)31(34,35)29-14-9-23(17-37-29)4-1-21-7-11-26(12-8-21)43-18-24-5-2-22(16-36)3-6-24/h1-15,17,20,42H,18-19H2/t30-/m0/s1
定義日:2015-12-17
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:4-[[4-[2-[6-[(2R)-2-[2,4-bis(fluoranyl)phenyl]-1,1-bis(fluoranyl)-2-oxidanyl-3-(1,2,3,4-tetrazol-1-yl)propyl]pyridin-3-yl]ethenyl]phenoxy]methyl]benzenecarbonitrile
77T
77T
表記:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
組成式:C14 H17 F N2 O
SMILES:C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O
InChi:InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1
定義日:2016-09-08
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile
77U
77U
表記:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
組成式:C13 H15 Cl N2 O
SMILES:C1(O)C(C)N(CC1)c2c(c(c(cc2)C#N)Cl)C
InChi:InChI=1S/C13H15ClN2O/c1-8-11(4-3-10(7-15)13(8)14)16-6-5-12(17)9(16)2/h3-4,9,12,17H,5-6H2,1-2H3/t9-,12-/m0/s1
定義日:2016-09-08
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
7BE
7BE
表記:(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
組成式:C26 H30 O4
SMILES:CC1(C)CCC(C)(C)c2cc3O[C]4(CCc5cc(ccc5O4)C(O)=O)CCc3cc12
InChi:InChI=1S/C26H30O4/c1-24(2)11-12-25(3,4)20-15-22-17(14-19(20)24)8-10-26(30-22)9-7-16-13-18(23(27)28)5-6-21(16)29-26/h5-6,13-15H,7-12H2,1-4H3,(H,27,28)/t26-/m0/s1
定義日:2016-09-28
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:(2~{R})-6,6,9,9-tetramethylspiro[3,4,7,8-tetrahydrobenzo[g]chromene-2,2'-3,4-dihydrochromene]-6'-carboxylic acid
7CZ
7CZ
表記:2-hydroxycyclohepta-2,4,6-triene-1-thione
組成式:C7 H6 O S
SMILES:S=C1C=CC=CC=C1O
InChi:InChI=1S/C7H6OS/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
定義日:2016-10-06
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:2-hydroxycyclohepta-2,4,6-triene-1-thione
7GQ
7GQ
表記:N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
組成式:C22 H20 Cl2 N8 O2
SMILES:Clc2c1c(N)noc1c(nc2)N3CC4C(C3CC4)NC(c5ccc(cc5Cl)n6nc(nc6)C)=O
InChi:InChI=1S/C22H20Cl2N8O2/c1-10-27-9-32(29-10)12-3-4-13(14(23)6-12)22(33)28-18-11-2-5-16(18)31(8-11)21-19-17(15(24)7-26-21)20(25)30-34-19/h3-4,6-7,9,11,16,18H,2,5,8H2,1H3,(H2,25,30)(H,28,33)/t11-,16-,18+/m0/s1
定義日:2016-10-21
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:N-[(1S,4S,7R)-2-(3-amino-4-chloro[1,2]oxazolo[5,4-c]pyridin-7-yl)-2-azabicyclo[2.2.1]heptan-7-yl]-2-chloro-4-(3-methyl-1H-1,2,4-triazol-1-yl)benzamide
9JG
9JG
表記:prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
組成式:C22 H21 N5 O3
SMILES:CCNC(=O)Nc1cc2c(ccc(CNC(=O)OCC#C)c2cn1)c3ccncc3
InChi:InChI=1S/C22H21N5O3/c1-3-11-30-22(29)26-13-16-5-6-17(15-7-9-23-10-8-15)18-12-20(25-14-19(16)18)27-21(28)24-4-2/h1,5-10,12,14H,4,11,13H2,2H3,(H,26,29)(H2,24,25,27,28)
定義日:2016-12-12
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:prop-2-ynyl ~{N}-[[3-(ethylcarbamoylamino)-5-pyridin-4-yl-isoquinolin-8-yl]methyl]carbamate
7K9
7K9
表記:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
組成式:C38 H42 N4 O12
SMILES:C(N(C(c1cccc(c1O)O)=O)CCCCN(C(c2cccc(c2O)O)=O)CCCNC(c3cccc(c3O)O)=O)CCNC(c4cccc(O)c4O)=O
InChi:InChI=1S/C38H42N4O12/c43-27-13-3-9-23(31(27)47)35(51)39-17-7-21-41(37(53)25-11-5-15-29(45)33(25)49)19-1-2-20-42(38(54)26-12-6-16-30(46)34(26)50)22-8-18-40-36(52)24-10-4-14-28(44)32(24)48/h3-6,9-16,43-50H,1-2,7-8,17-22H2,(H,39,51)(H,40,52)
定義日:2016-11-04
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:N,N'-(butane-1,4-diyl)bis(N-{3-[(2,3-dihydroxybenzene-1-carbonyl)amino]propyl}-2,3-dihydroxybenzamide)
O54
O54
表記:1-ethyl-3-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
組成式:C19 H20 N4 O
SMILES:CCNC(=O)Nc1cc2c(cn1)c(C)ccc2c3ccnc(C)c3
InChi:InChI=1S/C19H20N4O/c1-4-20-19(24)23-18-10-16-15(14-7-8-21-13(3)9-14)6-5-12(2)17(16)11-22-18/h5-11H,4H2,1-3H3,(H2,20,22,23,24)
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-[8-methyl-5-(2-methylpyridin-4-yl)isoquinolin-3-yl]urea
69Y
69Y
表記:4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
組成式:C17 H19 F3 N2 O2
SMILES:C2(=NOC1(CCN(C(=O)CCC(F)(F)F)CC1)C2)c3ccccc3
InChi:InChI=1S/C17H19F3N2O2/c18-17(19,20)7-6-15(23)22-10-8-16(9-11-22)12-14(21-24-16)13-4-2-1-3-5-13/h1-5H,6-12H2
定義日:2016-02-23
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:4,4,4-trifluoro-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)butan-1-one
RA0
RA0
表記:3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
組成式:C20 H20 N2 O2
SMILES:OC(CCc1cc(ccc1)N(CC)c3nc2ccccc2cc3)=O
InChi:InChI=1S/C20H20N2O2/c1-2-22(17-8-5-6-15(14-17)10-13-20(23)24)19-12-11-16-7-3-4-9-18(16)21-19/h3-9,11-12,14H,2,10,13H2,1H3,(H,23,24)
定義日:2016-04-27
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:3-{3-[ethyl(quinolin-2-yl)amino]phenyl}propanoic acid
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
8XW
8XW
表記:[(2~{R})-1-ethanoylsulfanyl-6-phenyl-hexan-2-yl]phosphonic acid
組成式:C14 H21 O4 P S
SMILES:CC(=O)SC[CH](CCCCc1ccccc1)[P](O)(O)=O
InChi:InChI=1S/C14H21O4PS/c1-12(15)20-11-14(19(16,17)18)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H2,16,17,18)/t14-/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-6-phenyl-hexan-2-yl]phosphonic acid
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
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
9CG
9CG
表記:1H,3H-naphtho[1,8-cd]pyran-1-one
組成式:C12 H8 O2
SMILES:c1ccc3C(=O)OCc2c3c1ccc2
InChi:InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2
定義日:2017-04-19
最終更新日:2017-04-21
公開日:2017-04-26
識別子（ID）:1H,3H-naphtho[1,8-cd]pyran-1-one
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
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
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

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