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908
908
表記:4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
組成式:C27 H30 N4 O4
SMILES:COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
InChi:InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1
定義日:2016-06-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
92H
92H
表記:~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
組成式:C30 H37 N3 O
SMILES:CN(C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
InChi:InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3/t23-/m1/s1
定義日:2017-04-07
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CVA
CVA
表記:2-[(4-{5-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2-methoxyphenyl}phenyl)formamido]-N-(2-hydroxyethyl)acetamide
組成式:C33 H40 N4 O5
SMILES:COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)NCCO)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35
InChi:InChI=1S/C33H40N4O5/c1-42-29-17-16-24(20-28(29)22-12-14-23(15-13-22)32(40)35-21-30(39)34-18-19-38)31-26-10-6-7-11-27(26)33(41)37(36-31)25-8-4-2-3-5-9-25/h6-7,12-17,20,25-27,38H,2-5,8-11,18-19,21H2,1H3,(H,34,39)(H,35,40)/t26-,27+/m0/s1
定義日:2016-06-09
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:4-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-[2-(2-hydroxyethylamino)-2-oxidanylidene-ethyl]benzamide
CVL
CVL
表記:5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
組成式:C26 H32 N6 O4
SMILES:COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(C)C)C(=O)C4(C)C
InChi:InChI=1S/C26H32N6O4/c1-17(2)32-25(33)26(3,4)23(29-32)19-10-13-21(34-5)22(16-19)36-15-7-6-14-35-20-11-8-18(9-12-20)24-27-30-31-28-24/h8-13,16-17H,6-7,14-15H2,1-5H3,(H,27,28,30,31)
定義日:2016-06-13
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:5-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one
9A8
9A8
表記:2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
組成式:C17 H16 N2 O2
SMILES:CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C17H16N2O2/c1-11(2)21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11H,1-2H3,(H,18,19,20)
定義日:2017-05-02
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
9AN
9AN
表記:2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
組成式:C14 H10 N2 O2
SMILES:Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C14H10N2O2/c17-10-5-3-4-9(8-10)13-15-12-7-2-1-6-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
定義日:2017-05-04
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
9AQ
9AQ
表記:2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
組成式:C16 H14 N2 O2
SMILES:CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C16H14N2O2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h3-10H,2H2,1H3,(H,17,18,19)
定義日:2017-05-04
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
9AW
9AW
表記:2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
組成式:C19 H13 N3 O
SMILES:O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4
InChi:InChI=1S/C19H13N3O/c23-19-15-5-1-2-7-17(15)21-18(22-19)14-10-8-13(9-11-14)16-6-3-4-12-20-16/h1-12H,(H,21,22,23)
定義日:2017-05-04
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
9AX
9AX
表記:(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
組成式:C20 H36 O7 P2
SMILES:O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
InChi:InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
定義日:2018-02-26
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
9B2
9B2
表記:2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
組成式:C19 H19 N3 O
SMILES:O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
InChi:InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)
定義日:2017-05-04
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
9C8
9C8
表記:2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
組成式:C18 H19 N3 O
SMILES:CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-16-8-6-5-7-15(16)18(22)20-17/h5-12H,3-4H2,1-2H3,(H,19,20,22)
定義日:2017-05-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
9CB
9CB
表記:7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
組成式:C17 H16 Cl N3 O2
SMILES:CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
InChi:InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)
定義日:2017-05-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
9FG
9FG
表記:5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
組成式:C12 H9 F N2 O
SMILES:C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
InChi:InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
定義日:2017-05-04
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
6VK
6VK
表記:(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C22 H25 N3 O
SMILES:CC1(C)CC(=O)C2=C(C1)Nc3n[nH]c(C4CC4)c3[C]2(C)c5ccccc5
InChi:InChI=1S/C22H25N3O/c1-21(2)11-15-17(16(26)12-21)22(3,14-7-5-4-6-8-14)18-19(13-9-10-13)24-25-20(18)23-15/h4-8,13H,9-12H2,1-3H3,(H2,23,24,25)/t22-/m1/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-3-cyclopropyl-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
6VL
6VL
表記:(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C20 H23 N3 O
SMILES:CC[C]1(c2ccccc2)c3c[nH]nc3NC4=C1C(=O)CC(C)(C)C4
InChi:InChI=1S/C20H23N3O/c1-4-20(13-8-6-5-7-9-13)14-12-21-23-18(14)22-15-10-19(2,3)11-16(24)17(15)20/h5-9,12H,4,10-11H2,1-3H3,(H2,21,22,23)/t20-/m0/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-4-ethyl-7,7-dimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
6VM
6VM
表記:(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
組成式:C24 H31 N3 O
SMILES:CC(C)(C)Cc1[nH]nc2NC3=C(C(=O)CC(C)(C)C3)[C](C)(c4ccccc4)c12
InChi:InChI=1S/C24H31N3O/c1-22(2,3)12-17-20-21(27-26-17)25-16-13-23(4,5)14-18(28)19(16)24(20,6)15-10-8-7-9-11-15/h7-11H,12-14H2,1-6H3,(H2,25,26,27)/t24-/m1/s1
定義日:2016-07-05
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4~{S})-3-(2,2-dimethylpropyl)-4,7,7-trimethyl-4-phenyl-2,6,8,9-tetrahydropyrazolo[3,4-b]quinolin-5-one
8G3
8G3
表記:2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
組成式:C14 H13 N7 O
SMILES:Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1
InChi:InChI=1S/C14H13N7O/c1-9-7-12-16-10(8-13(22)21(12)18-9)3-4-11-17-14-15-5-2-6-20(14)19-11/h2,5-8,22H,3-4H2,1H3
定義日:2017-07-03
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
8G6
8G6
表記:7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
組成式:C13 H10 Cl N3
SMILES:Cc1cc2nccc(n2n1)c3ccc(Cl)cc3
InChi:InChI=1S/C13H10ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-8H,1H3
定義日:2017-07-03
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
E3A
E3A
表記:1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
組成式:C19 H17 F N4 O4
SMILES:N4(CC3C(c1nn(cc1)c2ccc(cc2)F)C3C4)C(ON5C(CCC5=O)=O)=O
InChi:InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+
定義日:2017-11-29
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:1-({(1R,5S,6r)-6-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carbonyl}oxy)pyrrolidine-2,5-dione
E9Q
E9Q
表記:5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile
組成式:C8 H11 N5
SMILES:Nc1[nH]nc(N2CCCC2)c1C#N
InChi:InChI=1S/C8H11N5/c9-5-6-7(10)11-12-8(6)13-3-1-2-4-13/h1-4H2,(H3,10,11,12)
定義日:2018-03-07
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:5-azanyl-3-pyrrolidin-1-yl-1~{H}-pyrazole-4-carbonitrile
AEQ
AEQ
表記:methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate
組成式:C14 H17 N O3
SMILES:CCC(=O)N1CCCc2cc(ccc12)C(=O)OC
InChi:InChI=1S/C14H17NO3/c1-3-13(16)15-8-4-5-10-9-11(14(17)18-2)6-7-12(10)15/h6-7,9H,3-5,8H2,1-2H3
定義日:2017-08-18
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate
ENJ
ENJ
表記:(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
組成式:C12 H16 N O11 P S3
SMILES:O=C(C1=CN(C=C(C=S)C1S(=O)(=O)O)C2OC(C(C2O)O)COP(O)(O)=O)S
InChi:InChI=1S/C12H16NO11PS3/c14-8-7(3-23-25(17,18)19)24-11(9(8)15)13-1-5(4-26)10(28(20,21)22)6(2-13)12(16)27/h1-2,4,7-11,14-15H,3H2,(H,16,27)(H2,17,18,19)(H,20,21,22)/t7-,8-,9-,10-,11-/m1/s1
定義日:2018-01-23
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(4S)-5-methanethioyl-1-(5-O-phosphono-beta-D-ribofuranosyl)-4-sulfo-1,4-dihydropyridine-3-carbothioic S-acid
EXD
EXD
表記:2-(trifluoromethyl)-1H-benzimidazol-7-ol
組成式:C8 H5 F3 N2 O
SMILES:c1c(c2nc(C(F)(F)F)nc2cc1)O
InChi:InChI=1S/C8H5F3N2O/c9-8(10,11)7-12-4-2-1-3-5(14)6(4)13-7/h1-3,14H,(H,12,13)
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:2-(trifluoromethyl)-1H-benzimidazol-7-ol
EXG
EXG
表記:1-benzyl-1H-imidazo[4,5-b]pyridine
組成式:C13 H11 N3
SMILES:c1(ccccc1)Cn3c2cccnc2nc3
InChi:InChI=1S/C13H11N3/c1-2-5-11(6-3-1)9-16-10-15-13-12(16)7-4-8-14-13/h1-8,10H,9H2
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:1-benzyl-1H-imidazo[4,5-b]pyridine
EXJ
EXJ
表記:(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile
組成式:C15 H13 Cl N6 O
SMILES:C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3
InChi:InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1
定義日:2018-02-08
最終更新日:2018-03-09
公開日:2018-03-14
識別子（ID）:(3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile

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