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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
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
B7B
B7B
表記:4-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
組成式:C23 H28 N6 O2
SMILES:CN1C(=O)[CH]2CCC[CH]2N(C3CCCC3)c4nc(Nc5ccc(cc5)C(N)=O)ncc14
InChi:InChI=1S/C23H28N6O2/c1-28-19-13-25-23(26-15-11-9-14(10-12-15)20(24)30)27-21(19)29(16-5-2-3-6-16)18-8-4-7-17(18)22(28)31/h9-13,16-18H,2-8H2,1H3,(H2,24,30)(H,25,26,27)/t17-,18+/m0/s1
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-[[(3~{R},7~{S})-2-cyclopentyl-9-methyl-8-oxidanylidene-2,9,12,14-tetrazatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),10,12-trien-13-yl]amino]benzamide
B7W
B7W
表記:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
組成式:C18 H14 N4
SMILES:Nc1cccc(c1)c2cnc3[nH]cc(c4cccnc4)c3c2
InChi:InChI=1S/C18H14N4/c19-15-5-1-3-12(7-15)14-8-16-17(11-22-18(16)21-10-14)13-4-2-6-20-9-13/h1-11H,19H2,(H,21,22)
定義日:2017-09-20
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:3-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)aniline
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
HB7
HB7
表記:N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
組成式:C26 H28 N4 O4
SMILES:c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
InChi:InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
定義日:2018-06-25
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
HBG
HBG
表記:N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
組成式:C25 H31 N3 O4
SMILES:Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
InChi:InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
定義日:2018-06-25
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
HBJ
HBJ
表記:4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
組成式:C26 H28 N4 O4
SMILES:C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3ccc(cc3)N(C)C)=O)(NO)=O
InChi:InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)
定義日:2018-06-25
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
HCJ
HCJ
表記:(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
組成式:C20 H15 F3 N2 O3
SMILES:C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
InChi:InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1
定義日:2018-06-25
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
JDS
JDS
表記:6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
組成式:C23 H25 Cl N4 O2
SMILES:ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:InChI=1S/C23H25ClN4O2/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/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-
定義日:2018-03-28
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-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
UFB
UFB
表記:2'-F,4'-beta-OMe Uridine 5'-(dihydrogen phosphate)
組成式:C10 H14 F N2 O9 P
SMILES:C1(C(F)C(O)C(O1)(COP(O)(=O)O)OC)N2C(=O)NC(C=C2)=O
InChi:InChI=1S/C10H14FN2O9P/c1-20-10(4-21-23(17,18)19)7(15)6(11)8(22-10)13-3-2-5(14)12-9(13)16/h2-3,6-8,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t6-,7+,8-,10+/m1/s1
定義日:2018-04-06
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(2S,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-3-hydroxy-2-methoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
UOB
UOB
表記:2'-OMe,4'beta-OMe uridine 5'-(dihydrogen phosphate)
組成式:C11 H17 N2 O10 P
SMILES:C1(OC(C(C1OC)O)(COP(O)(=O)O)OC)N2C(NC(C=C2)=O)=O
InChi:InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11+/m1/s1
定義日:2018-04-06
最終更新日:2018-08-24
公開日:2018-08-29
識別子（ID）:[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name)
VAU
VAU
表記:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C8 H14 O6
SMILES:C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1
定義日:2015-03-30
最終更新日:2018-08-21
公開日:2015-07-15
識別子（ID）:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
J3A
J3A
表記:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
組成式:C21 H25 N7
SMILES:c4c([C@H]=Cc1nc(cc(n1)Nc2nnc(c2)C)N3CCN(C)CC3)cccc4
InChi:InChI=1S/C21H25N7/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26)/b9-8+
定義日:2018-08-06
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
E31
E31
表記:2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
組成式:C21 H20 Cl N3 O
SMILES:CCc2nc(nc(Cc1ccc(CC(=O)N)cc1)c2)c3cc(Cl)ccc3
InChi:InChI=1S/C21H20ClN3O/c1-2-18-13-19(10-14-6-8-15(9-7-14)11-20(23)26)25-21(24-18)16-4-3-5-17(22)12-16/h3-9,12-13H,2,10-11H2,1H3,(H2,23,26)
定義日:2017-11-29
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:2-(4-{[2-(3-chlorophenyl)-6-ethylpyrimidin-4-yl]methyl}phenyl)acetamide
E4V
E4V
表記:4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine
組成式:C11 H10 N6
SMILES:n1ccc2c1nc(cc2c3cnc(cn3)N)N
InChi:InChI=1S/C11H10N6/c12-9-3-7(6-1-2-14-11(6)17-9)8-4-16-10(13)5-15-8/h1-5H,(H2,13,16)(H3,12,14,17)
定義日:2017-12-04
最終更新日:2018-08-17
公開日:2018-08-22
識別子（ID）:4-(5-aminopyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

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件を2024-07-17に公開中

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