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7HG
7HG
表記:3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
組成式:C34 H50 N4 O8
SMILES:C2(C)C(NC(C(C)C)C(NC(C(N1CCCC(N1)C(OCCC=CC=CC(C(C2OC)C)OC)=O)=O)Cc3cc(ccc3)O)=O)=O
InChi:InChI=1S/C34H50N4O8/c1-21(2)29-32(41)35-27(20-24-13-11-14-25(39)19-24)33(42)38-17-12-15-26(37-38)34(43)46-18-10-8-7-9-16-28(44-5)22(3)30(45-6)23(4)31(40)36-29/h7-9,11,13-14,16,19,21-23,26-30,37,39H,10,12,15,17-18,20H2,1-6H3,(H,35,41)(H,36,40)/b8-7+,16-9+/t22-,23+,26-,27-,28-,29-,30+/m0/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(3S,6S,9R,10R,11S,12S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-10,12-dimethoxy-9,11-dimethyl-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
7J2
7J2
表記:(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
組成式:C23 H25 F N6 O2
SMILES:c1(ccc(F)c(C)c1)c2cnc(nc2)C(C)Nc4nccc(N3C(OCC3C(C)C)=O)n4
InChi:InChI=1S/C23H25FN6O2/c1-13(2)19-12-32-23(31)30(19)20-7-8-25-22(29-20)28-15(4)21-26-10-17(11-27-21)16-5-6-18(24)14(3)9-16/h5-11,13,15,19H,12H2,1-4H3,(H,25,28,29)/t15-,19+/m0/s1
定義日:2016-10-31
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one
N56
N56
表記:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
組成式:C18 H18 Cl3 N5
SMILES:Clc1cc(Cl)cc(c1)CNC2CCCN(C2)c3nc4c(n3)nc(cc4)Cl
InChi:InChI=1S/C18H18Cl3N5/c19-12-6-11(7-13(20)8-12)9-22-14-2-1-5-26(10-14)18-23-15-3-4-16(21)24-17(15)25-18/h3-4,6-8,14,22H,1-2,5,9-10H2,(H,23,24,25)/t14-/m0/s1
定義日:2016-04-04
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(3S)-1-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N-[(3,5-dichlorophenyl)methyl]piperidin-3-amine
7TX
7TX
表記:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
組成式:C25 H29 F N4 O3
SMILES:CC(C)CCN1CC[CH](C1)NC(=O)c2cc(CN3C(=O)NC(=O)c4ccccc34)ccc2F
InChi:InChI=1S/C25H29FN4O3/c1-16(2)9-11-29-12-10-18(15-29)27-24(32)20-13-17(7-8-21(20)26)14-30-22-6-4-3-5-19(22)23(31)28-25(30)33/h3-8,13,16,18H,9-12,14-15H2,1-2H3,(H,27,32)(H,28,31,33)/t18-/m1/s1
定義日:2016-12-08
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-~{N}-[(3~{R})-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide
7U3
7U3
表記:7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one
組成式:C13 H14 F N3 O2
SMILES:Fc1ccc2C(=NNC(=O)c2c1)OC[CH]3CCNC3
InChi:InChI=1S/C13H14FN3O2/c14-9-1-2-10-11(5-9)12(18)16-17-13(10)19-7-8-3-4-15-6-8/h1-2,5,8,15H,3-4,6-7H2,(H,16,18)/t8-/m1/s1
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:7-fluoranyl-4-[[(3~{R})-pyrrolidin-3-yl]methoxy]-2~{H}-phthalazin-1-one
7U6
7U6
表記:2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide
組成式:C13 H15 N5 O2
SMILES:NC(=O)c1cccc2[nH]c(nc12)C(=O)N3CCNCC3
InChi:InChI=1S/C13H15N5O2/c14-11(19)8-2-1-3-9-10(8)17-12(16-9)13(20)18-6-4-15-5-7-18/h1-3,15H,4-7H2,(H2,14,19)(H,16,17)
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:2-piperazin-1-ylcarbonyl-1~{H}-benzimidazole-4-carboxamide
7U9
7U9
表記:2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide
組成式:C13 H15 N5 O2
SMILES:N[CH]1CCN(C1)C(=O)c2[nH]c3cccc(C(N)=O)c3n2
InChi:InChI=1S/C13H15N5O2/c14-7-4-5-18(6-7)13(20)12-16-9-3-1-2-8(11(15)19)10(9)17-12/h1-3,7H,4-6,14H2,(H2,15,19)(H,16,17)/t7-/m1/s1
定義日:2016-12-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:2-[(3~{R})-3-azanylpyrrolidin-1-yl]carbonyl-1~{H}-benzimidazole-4-carboxamide
7UL
7UL
表記:1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
組成式:C22 H20 F4 N4 O3
SMILES:Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)CC(F)(F)F
InChi:InChI=1S/C22H20F4N4O3/c23-17-6-5-14(12-30-18-4-2-1-3-15(18)19(31)27-21(30)33)11-16(17)20(32)29-9-7-28(8-10-29)13-22(24,25)26/h1-6,11H,7-10,12-13H2,(H,27,31,33)
定義日:2016-12-16
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione
N93
N93
表記:5-chloro-N-(2-{[(3,5-dichlorophenyl)methyl]amino}ethyl)-N-methyl-3H-imidazo[4,5-b]pyridin-2-amine
組成式:C16 H16 Cl3 N5
SMILES:Clc1ccc2c(n1)nc(n2)N(C)CCNCc3cc(cc(c3)Cl)Cl
InChi:InChI=1S/C16H16Cl3N5/c1-24(16-21-13-2-3-14(19)22-15(13)23-16)5-4-20-9-10-6-11(17)8-12(18)7-10/h2-3,6-8,20H,4-5,9H2,1H3,(H,21,22,23)
定義日:2016-04-04
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:N~1~-(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-N~2~-[(3,5-dichlorophenyl)methyl]-N~1~-methylethane-1,2-diamine
838
838
表記:18-methoxy-2,11,17-trimethyl-14-(propan-2-yl)-3-oxa-9,12,15,28-tetraazatricyclo[21.3.1.1~5,9~]octacosa-1(27),21,23,25-tetraene-4,10,13,16-tetrone
組成式:C30 H44 N4 O6
SMILES:N21C(C(NC(C(NC(=O)C(C)C(CCC=Cc3cc(C(OC(C(N1)CCC2)=O)C)ccc3)OC)C(C)C)=O)C)=O
InChi:InChI=1S/C30H44N4O6/c1-18(2)26-28(36)31-20(4)29(37)34-16-10-14-24(33-34)30(38)40-21(5)23-13-9-12-22(17-23)11-7-8-15-25(39-6)19(3)27(35)32-26/h7,9,11-13,17-21,24-26,33H,8,10,14-16H2,1-6H3,(H,31,36)(H,32,35)/b11-7+/t19-,20+,21-,24+,25-,26+/m1/s1
定義日:2016-09-12
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2~{R},5~{S},11~{S},14~{S},17~{R},18~{R},21~{E})-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,28-tetrazatricyclo[21.3.1.1^{5,9}]octacosa-1(26),21,23(27),24-tetraene-4,10,13,16-tetrone
86D
86D
表記:3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
組成式:C17 H10 F5 N O4 S
SMILES:N#Cc1cc(cc(F)c1)Oc3c2CC(F)(F)C(c2c(cc3)S(=O)(=O)C(F)F)O
InChi:InChI=1S/C17H10F5NO4S/c18-9-3-8(7-23)4-10(5-9)27-12-1-2-13(28(25,26)16(19)20)14-11(12)6-17(21,22)15(14)24/h1-5,15-16,24H,6H2/t15-/m0/s1
定義日:2017-01-06
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:3-({(1S)-7-[(difluoromethyl)sulfonyl]-2,2-difluoro-1-hydroxy-2,3-dihydro-1H-inden-4-yl}oxy)-5-fluorobenzonitrile
4YR
4YR
表記:N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide
組成式:C24 H25 F N4 O3
SMILES:Fc1ccc(CN2C(=O)NC(=O)c3ccccc23)cc1C(=O)N[CH]4CCN(CC5CC5)C4
InChi:InChI=1S/C24H25FN4O3/c25-20-8-7-16(13-29-21-4-2-1-3-18(21)22(30)27-24(29)32)11-19(20)23(31)26-17-9-10-28(14-17)12-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10,12-14H2,(H,26,31)(H,27,30,32)/t17-/m1/s1
定義日:2015-06-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-~{N}-[(3~{R})-1-(cyclopropylmethyl)pyrrolidin-3-yl]-2-fluoranyl-benzamide
539
539
表記:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
組成式:C18 H16 Cl2 N4
SMILES:c3c2c(NC1CCCC1)nnc(c2cc(c3Cl)Cl)c4ccncc4
InChi:InChI=1S/C18H16Cl2N4/c19-15-9-13-14(10-16(15)20)18(22-12-3-1-2-4-12)24-23-17(13)11-5-7-21-8-6-11/h5-10,12H,1-4H2,(H,22,24)
定義日:2015-07-21
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:6,7-dichloro-N-cyclopentyl-4-(pyridin-4-yl)phthalazin-1-amine
LQA
LQA
表記:4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
組成式:C25 H23 N3 O4
SMILES:COc1cc(ccc1OC(C)C)C2=C(C#N)C(=N)N3CCc4cc5OCOc5cc4C3=C2
InChi:InChI=1S/C25H23N3O4/c1-14(2)32-21-5-4-15(8-22(21)29-3)17-10-20-18-11-24-23(30-13-31-24)9-16(18)6-7-28(20)25(27)19(17)12-26/h4-5,8-11,14,27H,6-7,13H2,1-3H3/b27-25-
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:4-azanylidene-2-(3-methoxy-4-propan-2-yloxy-phenyl)-6,7-dihydro-[1,3]benzodioxolo[6,5-a]quinolizine-3-carbonitrile
LQB
LQB
表記:2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1H-isoquinoline
組成式:C20 H20 N4 O2
SMILES:Cc1cc(C)n(n1)c2cc(ccc2[N+]([O-])=O)N3CCc4ccccc4C3
InChi:InChI=1S/C20H20N4O2/c1-14-11-15(2)23(21-14)20-12-18(7-8-19(20)24(25)26)22-10-9-16-5-3-4-6-17(16)13-22/h3-8,11-12H,9-10,13H2,1-2H3
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:2-[3-(3,5-dimethylpyrazol-1-yl)-4-nitro-phenyl]-3,4-dihydro-1~{H}-isoquinoline
LQD
LQD
表記:(3R,4S)-1-[(2-methoxyphenyl)methyl]-N,N-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
組成式:C23 H29 N3 O
SMILES:COc1ccccc1CN2C[CH]([CH](C2)c3cn(C)c4ccccc34)N(C)C
InChi:InChI=1S/C23H29N3O/c1-24(2)22-16-26(13-17-9-5-8-12-23(17)27-4)15-20(22)19-14-25(3)21-11-7-6-10-18(19)21/h5-12,14,20,22H,13,15-16H2,1-4H3/t20-,22+/m1/s1
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(3~{R},4~{S})-1-[(2-methoxyphenyl)methyl]-~{N},~{N}-dimethyl-4-(1-methylindol-3-yl)pyrrolidin-3-amine
LQE
LQE
表記:(3R,4aS,10aS)-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline
組成式:C23 H29 N O2
SMILES:COc1cccc(C[CH]2C[CH]3Cc4c(C[CH]3N(C)C2)cccc4OC)c1
InChi:InChI=1S/C23H29NO2/c1-24-15-17(10-16-6-4-8-20(12-16)25-2)11-19-13-21-18(14-22(19)24)7-5-9-23(21)26-3/h4-9,12,17,19,22H,10-11,13-15H2,1-3H3/t17-,19-,22-/m0/s1
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(3~{R},4~{a}~{S},10~{a}~{S})-6-methoxy-3-[(3-methoxyphenyl)methyl]-1-methyl-3,4,4~{a},5,10,10~{a}-hexahydro-2~{H}-benzo[g]quinoline
LQF
LQF
表記:5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7H-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
組成式:C22 H20 N6 O
SMILES:N#Cc1c2CCN(Cc3ccccc3)Cc2c4nncn4c1NCc5occc5
InChi:InChI=1S/C22H20N6O/c23-11-19-18-8-9-27(13-16-5-2-1-3-6-16)14-20(18)22-26-25-15-28(22)21(19)24-12-17-7-4-10-29-17/h1-7,10,15,24H,8-9,12-14H2
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-(furan-2-ylmethylamino)-9-(phenylmethyl)-8,10-dihydro-7~{H}-[1,2,4]triazolo[3,4-a][2,7]naphthyridine-6-carbonitrile
LQG
LQG
表記:5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
組成式:C12 H9 N5 O
SMILES:N#Cc1ccc2nncn2c1NCc3occc3
InChi:InChI=1S/C12H9N5O/c13-6-9-3-4-11-16-15-8-17(11)12(9)14-7-10-2-1-5-18-10/h1-5,8,14H,7H2
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
LQH
LQH
表記:5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
組成式:C17 H13 F N2
SMILES:Fc1ccccc1C2=Cc3ccccc3C4=NCCN24
InChi:InChI=1S/C17H13FN2/c18-15-8-4-3-7-14(15)16-11-12-5-1-2-6-13(12)17-19-9-10-20(16)17/h1-8,11H,9-10H2
定義日:2016-10-17
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-(2-fluorophenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline
64J
64J
表記:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
組成式:C14 H11 F3 N4 O S2
SMILES:c13nc(nc(c1c(c(Sc2ccc(OC(F)(F)F)cc2)s3)C)N)N
InChi:InChI=1S/C14H11F3N4OS2/c1-6-9-10(18)20-13(19)21-11(9)24-12(6)23-8-4-2-7(3-5-8)22-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21)
定義日:2016-01-25
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:5-methyl-6-{[4-(trifluoromethoxy)phenyl]sulfanyl}thieno[2,3-d]pyrimidine-2,4-diamine
64Q
64Q
表記:7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
組成式:C13 H13 N5
SMILES:c3c(c(Nc1cc(C)nc2n1cnn2)ccc3)C
InChi:InChI=1S/C13H13N5/c1-9-5-3-4-6-11(9)16-12-7-10(2)15-13-17-14-8-18(12)13/h3-8,16H,1-2H3
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:7-methyl-N-(2-methylphenyl)[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
64R
64R
表記:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
組成式:C10 H11 N O2
SMILES:c1c(C)ccc2c1NC(C(O2)C)=O
InChi:InChI=1S/C10H11NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7H,1-2H3,(H,11,12)/t7-/m1/s1
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:(2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one
64S
64S
表記:N-ethyl-6,7-dimethoxyquinazolin-4-amine
組成式:C12 H15 N3 O2
SMILES:c2(cc1c(c(NCC)ncn1)cc2OC)OC
InChi:InChI=1S/C12H15N3O2/c1-4-13-12-8-5-10(16-2)11(17-3)6-9(8)14-7-15-12/h5-7H,4H2,1-3H3,(H,13,14,15)
定義日:2016-01-26
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:N-ethyl-6,7-dimethoxyquinazolin-4-amine
65X
65X
表記:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline
組成式:C21 H19 Cl N6
SMILES:c2(c(c1nnnn1)c(nc3ccc(cc23)Cl)N4CCCCC4)c5ccccc5
InChi:InChI=1S/C21H19ClN6/c22-15-9-10-17-16(13-15)18(14-7-3-1-4-8-14)19(20-24-26-27-25-20)21(23-17)28-11-5-2-6-12-28/h1,3-4,7-10,13H,2,5-6,11-12H2,(H,24,25,26,27)
定義日:2016-02-02
最終更新日:2017-01-20
公開日:2017-01-25
識別子（ID）:6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline

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件を2025-04-16に公開中

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