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8NR
8NR
表記:ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
組成式:C21 H25 N3 O3
SMILES:CCOC(=O)N1CCN(CC1)C(=O)c2ccc3cc4CCCCc4nc3c2
InChi:InChI=1S/C21H25N3O3/c1-2-27-21(26)24-11-9-23(10-12-24)20(25)17-8-7-16-13-15-5-3-4-6-18(15)22-19(16)14-17/h7-8,13-14H,2-6,9-12H2,1H3
定義日:2017-08-14
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:ethyl 4-(5,6,7,8-tetrahydroacridin-3-ylcarbonyl)piperazine-1-carboxylate
8QL
8QL
表記:(3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
組成式:C19 H30 O2
SMILES:C[C]12CCC[CH]1[CH]3C[CH](O)C4=C[CH](O)CC[C]4(C)[CH]3CC2
InChi:InChI=1S/C19H30O2/c1-18-7-3-4-14(18)13-11-17(21)16-10-12(20)5-9-19(16,2)15(13)6-8-18/h10,12-15,17,20-21H,3-9,11H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+/m0/s1
定義日:2017-08-25
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:(3~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{R})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol
BNQ
BNQ
表記:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
組成式:C22 H18 N2 O S
SMILES:O=C(CC(c1ccccc1)c2ccccc2)Nc3sc4ccccc4n3
InChi:InChI=1S/C22H18N2OS/c25-21(24-22-23-19-13-7-8-14-20(19)26-22)15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H,23,24,25)
定義日:2017-10-11
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-(1,3-benzothiazol-2-yl)-3,3-diphenyl-propanamide
BSV
BSV
表記:(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
組成式:C14 H14 O4
SMILES:C(/C(c1c(C)ccc(c1)C2CC2)=O)=C(C(O)=O)O
InChi:InChI=1S/C14H14O4/c1-8-2-3-10(9-4-5-9)6-11(8)12(15)7-13(16)14(17)18/h2-3,6-7,9,16H,4-5H2,1H3,(H,17,18)/b13-7-
定義日:2017-08-24
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid
BVS
BVS
表記:(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
組成式:C11 H10 O4
SMILES:C(/C(c1ccc(C)cc1)=O)=C(C(O)=O)O
InChi:InChI=1S/C11H10O4/c1-7-2-4-8(5-3-7)9(12)6-10(13)11(14)15/h2-6,13H,1H3,(H,14,15)/b10-6-
定義日:2017-08-28
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:(2Z)-2-hydroxy-4-(4-methylphenyl)-4-oxobut-2-enoic acid
BXT
BXT
表記:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
組成式:C7 H14 N2 O4
SMILES:CCN(C)C(=O)OC[CH](N)C(O)=O
InChi:InChI=1S/C7H14N2O4/c1-3-9(2)7(12)13-4-5(8)6(10)11/h5H,3-4,8H2,1-2H3,(H,10,11)/t5-/m0/s1
定義日:2017-10-30
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:(2~{S})-2-azanyl-3-[ethyl(methyl)carbamoyl]oxy-propanoic acid
DQ5
DQ5
表記:2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
組成式:C23 H26 N4 O2
SMILES:ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
InChi:InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
定義日:2018-01-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
E2T
E2T
表記:~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
組成式:C26 H24 N2 O6
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
InChi:InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)
定義日:2018-02-14
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
E2W
E2W
表記:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
組成式:C23 H27 Cl N4 O2
SMILES:ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)
定義日:2018-02-14
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
E3B
E3B
表記:1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
組成式:C21 H23 F2 N O2
SMILES:CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
InChi:InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
定義日:2018-02-15
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
E3H
E3H
表記:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
組成式:C27 H26 N2 O6
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
InChi:InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
定義日:2018-02-15
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
E3T
E3T
表記:~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
組成式:C26 H24 N2 O5
SMILES:CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
InChi:InChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)
定義日:2018-02-16
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
ELT
ELT
表記:ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
組成式:C4 H12 N O3 P
SMILES:CCO[P](O)(=O)N(C)C
InChi:InChI=1S/C4H12NO3P/c1-4-8-9(6,7)5(2)3/h4H2,1-3H3,(H,6,7)
定義日:2018-03-28
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:ethoxy-~{N},~{N}-dimethyl-phosphonamidic acid
B5T
B5T
表記:4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
組成式:C18 H14 N4 O2 S
SMILES:N[S](=O)(=O)c1ccc(cc1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:InChI=1S/C18H14N4O2S/c19-25(23,24)15-5-3-12(4-6-15)14-8-16-17(11-22-18(16)21-10-14)13-2-1-7-20-9-13/h1-11H,(H,21,22)(H2,19,23,24)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
B5Z
B5Z
表記:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
組成式:C23 H26 N6 O3 S
SMILES:O=C(NCCN1CCOCC1)Nc2cccc(c2)c3ccc4nc(NC(=O)C5CC5)sc4n3
InChi:InChI=1S/C23H26N6O3S/c30-20(15-4-5-15)28-23-27-19-7-6-18(26-21(19)33-23)16-2-1-3-17(14-16)25-22(31)24-8-9-29-10-12-32-13-11-29/h1-3,6-7,14-15H,4-5,8-13H2,(H2,24,25,31)(H,27,28,30)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[5-[3-(2-morpholin-4-ylethylcarbamoylamino)phenyl]-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
B6B
B6B
表記:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
組成式:C17 H15 N5 O2
SMILES:COc1ccc(N)cc1c2cnc(N)c(n2)C(=O)c3cccnc3
InChi:InChI=1S/C17H15N5O2/c1-24-14-5-4-11(18)7-12(14)13-9-21-17(19)15(22-13)16(23)10-3-2-6-20-8-10/h2-9H,18H2,1H3,(H2,19,21)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[3-azanyl-6-(5-azanyl-2-methoxy-phenyl)pyrazin-2-yl]-pyridin-3-yl-methanone
B6H
B6H
表記:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
組成式:C25 H30 N6 O3 S
SMILES:CCC(=O)Nc1ccc(cc1)C(=O)c2sc(Nc3ccc(cc3OC)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C25H30N6O3S/c1-4-21(32)27-17-7-5-16(6-8-17)22(33)23-24(26)29-25(35-23)28-19-10-9-18(15-20(19)34-3)31-13-11-30(2)12-14-31/h5-10,15H,4,11-14,26H2,1-3H3,(H,27,32)(H,28,29)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[4-[[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6N
B6N
表記:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
組成式:C22 H12 F4 N4 O
SMILES:Fc1ccc(N2C(=O)C=Cc3cnc4ccc(cc4c23)c5c[nH]nc5)c(c1)C(F)(F)F
InChi:InChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
B6Q
B6Q
表記:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
組成式:C24 H28 N6 O2 S
SMILES:CCC(=O)Nc1cccc(c1)C(=O)c2sc(Nc3ccc(cc3)N4CCN(C)CC4)nc2N
InChi:InChI=1S/C24H28N6O2S/c1-3-20(31)26-18-6-4-5-16(15-18)21(32)22-23(25)28-24(33-22)27-17-7-9-19(10-8-17)30-13-11-29(2)12-14-30/h4-10,15H,3,11-14,25H2,1-2H3,(H,26,31)(H,27,28)
定義日:2017-09-19
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide
B6Z
B6Z
表記:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
組成式:C22 H25 N5 O2 S
SMILES:COc1cc(ccc1Nc2sc(c(N)n2)C(=O)c3ccccc3)N4CCN(C)CC4
InChi:InChI=1S/C22H25N5O2S/c1-26-10-12-27(13-11-26)16-8-9-17(18(14-16)29-2)24-22-25-21(23)20(30-22)19(28)15-6-4-3-5-7-15/h3-9,14H,10-13,23H2,1-2H3,(H,24,25)
定義日:2017-09-20
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[4-azanyl-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]-phenyl-methanone
EVB
EVB
表記:sulfonato-calix[8]arene
組成式:C56 H48 O32 S8
SMILES:Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S](O)(=O)=O)c9O)[S](O)(=O)=O)c8O)[S](O)(=O)=O)c7O)[S](O)(=O)=O)c6O)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O
InChi:InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)
定義日:2018-04-23
最終更新日:2018-08-24
公開日:2018-08-29
EX1
EX1
表記:2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C33 H42 N8 O3
SMILES:C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C
InChi:InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)
定義日:2018-02-08
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
F2S
F2S
表記:11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C34 H44 N8 O3
SMILES:c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(C)CC)c5n6)C
InChi:InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m1/s1
定義日:2018-02-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-[(2R)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
F3J
F3J
表記:11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
組成式:C34 H42 N8 O3
SMILES:C1C(CCN(C1)C(=O)c2ccc(c(c2)OC)Nc3nc5c(cn3)N(C(=O)c4c(cccc4)N5C6CCC6)C)N7CCN(C)CC7
InChi:InChI=1S/C34H42N8O3/c1-38-17-19-40(20-18-38)24-13-15-41(16-14-24)32(43)23-11-12-27(30(21-23)45-3)36-34-35-22-29-31(37-34)42(25-7-6-8-25)28-10-5-4-9-26(28)33(44)39(29)2/h4-5,9-12,21-22,24-25H,6-8,13-20H2,1-3H3,(H,35,36,37)
定義日:2018-02-26
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:11-cyclobutyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
FJT
FJT
表記:~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
組成式:C18 H13 Cl F N3 O4
SMILES:Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1
InChi:InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)
定義日:2018-07-13
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

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件を2024-07-31に公開中

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