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6PW
6PW
表記:1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol
組成式:C24 H33 N3 O3
SMILES:O4CCC(NC(=O)C1C(C)(C)CN(CC1)c2ccc3c(n2)c(ccc3)C)CC4CO
InChi:InChI=1S/C24H33N3O3/c1-16-5-4-6-17-7-8-21(26-22(16)17)27-11-9-20(24(2,3)15-27)23(29)25-18-10-12-30-19(13-18)14-28/h4-8,18-20,28H,9-15H2,1-3H3,(H,25,29)/t18-,19-,20+/m0/s1
定義日:2016-05-18
最終更新日:2016-09-09
公開日:2016-09-14
識別子（ID）:1,5-anhydro-2,3,4-trideoxy-3-{[(4S)-3,3-dimethyl-1-(8-methylquinolin-2-yl)piperidine-4-carbonyl]amino}-D-erythro-hexitol
59B
59B
表記:morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
組成式:C19 H17 N7 O2
SMILES:c4c(Nc1c3n(c2c(n1)cccc2)nnn3)ccc(c4)C(=O)N5CCOCC5
InChi:InChI=1S/C19H17N7O2/c27-19(25-9-11-28-12-10-25)13-5-7-14(8-6-13)20-17-18-22-23-24-26(18)16-4-2-1-3-15(16)21-17/h1-8H,9-12H2,(H,20,21)
定義日:2015-08-26
最終更新日:2016-09-02
公開日:2016-09-07
識別子（ID）:morpholin-4-yl[4-(tetrazolo[1,5-a]quinoxalin-4-ylamino)phenyl]methanone
6MV
6MV
表記:4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
組成式:C30 H23 F N4 O3
SMILES:c6c5c1c(c(ccc1c2cccc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5cc(C(C)(C)O)c6
InChi:InChI=1S/C30H23FN4O3/c1-30(2,38)16-10-11-19-23(14-16)34-27-21(28(32)36)13-12-17(25(19)27)18-7-5-9-24(26(18)31)35-15-33-22-8-4-3-6-20(22)29(35)37/h3-15,34,38H,1-2H3,(H2,32,36)
定義日:2016-05-09
最終更新日:2016-08-24
公開日:2016-08-31
識別子（ID）:4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
6U7
6U7
表記:6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
組成式:C23 H21 N3 O3
SMILES:COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC
InChi:InChI=1S/C23H21N3O3/c1-15-11-17(29-16-7-5-4-6-8-16)9-10-19(15)26-23-18-12-21(27-2)22(28-3)13-20(18)24-14-25-23/h4-14H,1-3H3,(H,24,25,26)
定義日:2016-06-27
最終更新日:2016-08-24
公開日:2016-08-31
識別子（ID）:6,7-dimethoxy-~{N}-(2-methyl-4-phenoxy-phenyl)quinazolin-4-amine
58V
58V
表記:(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
組成式:C23 H22 Cl N7 O2
SMILES:c1cc(cc(c1C(N2CCOCC2)=O)Cl)Nc6c3n(c(cn3)c4cnnc4)cc(C5CC5)n6
InChi:InChI=1S/C23H22ClN7O2/c24-18-9-16(3-4-17(18)23(32)30-5-7-33-8-6-30)28-21-22-25-12-20(15-10-26-27-11-15)31(22)13-19(29-21)14-1-2-14/h3-4,9-14H,1-2,5-8H2,(H,26,27)(H,28,29)
定義日:2015-08-26
最終更新日:2016-08-18
公開日:2016-08-23
識別子（ID）:(2-chloro-4-{[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone
6DA
6DA
表記:N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
組成式:C28 H25 N7 O S
SMILES:C(CNc6nc5c(cc(n4cnc3cnc2c(cc(c1ccccc1)nc2)c34)cc5)s6)N7CCOCC7
InChi:InChI=1S/C28H25N7OS/c1-2-4-19(5-3-1)23-15-21-24(16-30-23)31-17-25-27(21)35(18-32-25)20-6-7-22-26(14-20)37-28(33-22)29-8-9-34-10-12-36-13-11-34/h1-7,14-18H,8-13H2,(H,29,33)
定義日:2016-03-17
最終更新日:2016-08-18
公開日:2016-08-23
識別子（ID）:N-[2-(morpholin-4-yl)ethyl]-6-(8-phenyl-1H-imidazo[4,5-c][1,7]naphthyridin-1-yl)-1,3-benzothiazol-2-amine
6RC
6RC
表記:4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
組成式:C26 H27 N7 O3
SMILES:COCCn1cc(cn1)c2cnc(N3CCOCC3)c4nc(COc5ccc6ccccc6n5)cn24
InChi:InChI=1S/C26H27N7O3/c1-34-11-10-32-16-20(14-28-32)23-15-27-25(31-8-12-35-13-9-31)26-29-21(17-33(23)26)18-36-24-7-6-19-4-2-3-5-22(19)30-24/h2-7,14-17H,8-13,18H2,1H3
定義日:2016-06-01
最終更新日:2016-08-18
公開日:2016-08-23
識別子（ID）:4-[5-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(quinolin-2-yloxymethyl)imidazo[1,2-a]pyrazin-8-yl]morpholine
58C
58C
表記:cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
組成式:C21 H21 N5 O2
SMILES:c12cccc(c1nc(nc2)Nc4ccc3c(ncn3)c4)OC5CCC(CC5)O
InChi:InChI=1S/C21H21N5O2/c27-15-5-7-16(8-6-15)28-19-3-1-2-13-11-22-21(26-20(13)19)25-14-4-9-17-18(10-14)24-12-23-17/h1-4,9-12,15-16,27H,5-8H2,(H,23,24)(H,22,25,26)/t15-,16+
定義日:2015-08-20
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:cis-4-{[2-(1H-benzimidazol-5-ylamino)quinazolin-8-yl]oxy}cyclohexanol
6HJ
6HJ
表記:(R)-1-(3-(4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl)prop-2-en-1-one
組成式:C22 H23 N7 O
SMILES:c12ncnc(c1c(nn2C3CN(C(/C=C)=O)CCC3)c5c4ccccc4n(c5)C)N
InChi:InChI=1S/C22H23N7O/c1-3-18(30)28-10-6-7-14(11-28)29-22-19(21(23)24-13-25-22)20(26-29)16-12-27(2)17-9-5-4-8-15(16)17/h3-5,8-9,12-14H,1,6-7,10-11H2,2H3,(H2,23,24,25)/t14-/m1/s1
定義日:2016-04-12
最終更新日:2016-08-12
公開日:2016-08-17
識別子（ID）:1-{(3R)-3-[4-amino-3-(1-methyl-1H-indol-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}prop-2-en-1-one
TX6
TX6
表記:(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
組成式:C17 H21 N3 O2
SMILES:N#CC1=C(C(C3C(C1)(C)c2nc(C)nc(c2CC3)OC)C)O
InChi:InChI=1S/C17H21N3O2/c1-9-13-6-5-12-15(19-10(2)20-16(12)22-4)17(13,3)7-11(8-18)14(9)21/h9,13,21H,5-7H2,1-4H3/t9-,13-,17-/m0/s1
定義日:2015-08-20
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:(6aS,7S,10aS)-8-hydroxy-4-methoxy-2,7,10a-trimethyl-5,6,6a,7,10,10a-hexahydrobenzo[h]quinazoline-9-carbonitrile
52F
52F
表記:3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
組成式:C11 H10 N2 O3
SMILES:c2ccc1NC(=O)C(CCC(O)=O)=Nc1c2
InChi:InChI=1S/C11H10N2O3/c14-10(15)6-5-9-11(16)13-8-4-2-1-3-7(8)12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)
定義日:2015-07-15
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:3-(3-oxo-3,4-dihydroquinoxalin-2-yl)propanoic acid
6CY
6CY
表記:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
組成式:C28 H24 N6 O3
SMILES:C5N(C(=O)C)CCN(C(=O)c1cc(ccc1)c2ncnc4c2cc(c3cc(c(OC)nc3)C#N)cc4)C5
InChi:InChI=1S/C28H24N6O3/c1-18(35)33-8-10-34(11-9-33)28(36)21-5-3-4-20(12-21)26-24-14-19(6-7-25(24)31-17-32-26)23-13-22(15-29)27(37-2)30-16-23/h3-7,12-14,16-17H,8-11H2,1-2H3
定義日:2016-03-15
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:5-{4-[3-(4-acetylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl}-2-methoxypyridine-3-carbonitrile
6DC
6DC
表記:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
組成式:C19 H19 N5 O3 S
SMILES:CCCS(=O)(=O)Nc1cccc(c1C#N)Nc2ccc3c(c2)C(N(C=N3)C)=O
InChi:InChI=1S/C19H19N5O3S/c1-3-9-28(26,27)23-18-6-4-5-17(15(18)11-20)22-13-7-8-16-14(10-13)19(25)24(2)12-21-16/h4-8,10,12,22-23H,3,9H2,1-2H3
定義日:2016-03-17
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:N-{2-cyano-3-[(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
6OK
6OK
表記:6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C19 H20 N6 O2
SMILES:c1c4c(cc2c1nc(n2)NCCc3ccc(cc3)CCO)N=C(NC4=O)N
InChi:InChI=1S/C19H20N6O2/c20-18-22-14-10-16-15(9-13(14)17(27)25-18)23-19(24-16)21-7-5-11-1-3-12(4-2-11)6-8-26/h1-4,9-10,26H,5-8H2,(H2,21,23,24)(H3,20,22,25,27)
定義日:2016-05-13
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:6-amino-2-({2-[4-(2-hydroxyethyl)phenyl]ethyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
6P6
6P6
表記:1-(4-phenylazanylquinazolin-7-yl)ethanone
組成式:C16 H13 N3 O
SMILES:CC(=O)c1ccc2c(Nc3ccccc3)ncnc2c1
InChi:InChI=1S/C16H13N3O/c1-11(20)12-7-8-14-15(9-12)17-10-18-16(14)19-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,18,19)
定義日:2016-05-31
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:1-(4-phenylazanylquinazolin-7-yl)ethanone
6P8
6P8
表記:~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
組成式:C16 H14 N4 O
SMILES:CC(=O)Nc1ccc2c(Nc3ccccc3)ncnc2c1
InChi:InChI=1S/C16H14N4O/c1-11(21)19-13-7-8-14-15(9-13)17-10-18-16(14)20-12-5-3-2-4-6-12/h2-10H,1H3,(H,19,21)(H,17,18,20)
定義日:2016-05-31
最終更新日:2016-08-05
公開日:2016-08-10
識別子（ID）:~{N}-(4-phenylazanylquinazolin-7-yl)ethanamide
A7W
A7W
表記:8-AMINO-3-QUINOLINOL
組成式:C9 H8 N2 O
SMILES:Nc1cccc2cc(O)cnc12
InChi:InChI=1S/C9H8N2O/c10-8-3-1-2-6-4-7(12)5-11-9(6)8/h1-5,12H,10H2
定義日:2016-05-04
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:8-azanylquinolin-3-ol
3QH
3QH
表記:6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
組成式:C20 H18 N4 O
SMILES:C[CH](Nc1c(cnc2ccc(cc12)C#N)C(N)=O)c3ccc(C)cc3
InChi:InChI=1S/C20H18N4O/c1-12-3-6-15(7-4-12)13(2)24-19-16-9-14(10-21)5-8-18(16)23-11-17(19)20(22)25/h3-9,11,13H,1-2H3,(H2,22,25)(H,23,24)/t13-/m1/s1
定義日:2016-05-20
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:6-cyano-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]quinoline-3-carboxamide
51R
51R
表記:3-(trifluoromethyl)aniline
組成式:C7 H6 F3 N
SMILES:c1ccc(cc1C(F)(F)F)N
InChi:InChI=1S/C7H6F3N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2
定義日:2015-07-13
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:3-(trifluoromethyl)aniline
56K
56K
表記:3-(2-methyl-1,3-thiazol-4-yl)aniline
組成式:C10 H10 N2 S
SMILES:c1cc(cc(c1)c2csc(n2)C)N
InChi:InChI=1S/C10H10N2S/c1-7-12-10(6-13-7)8-3-2-4-9(11)5-8/h2-6H,11H2,1H3
定義日:2015-08-05
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:3-(2-methyl-1,3-thiazol-4-yl)aniline
6S5
6S5
表記:(S)-N-(furan-2-ylmethyl)-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)piperidine-4-carboxamide
組成式:C21 H25 N3 O3
SMILES:O=C(NCc1occc1)C2CCN(CC2)C(=O)[CH]3Cc4ccccc4CN3
InChi:InChI=1S/C21H25N3O3/c25-20(23-14-18-6-3-11-27-18)15-7-9-24(10-8-15)21(26)19-12-16-4-1-2-5-17(16)13-22-19/h1-6,11,15,19,22H,7-10,12-14H2,(H,23,25)/t19-/m0/s1
定義日:2016-06-10
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:~{N}-(furan-2-ylmethyl)-1-[[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]carbonyl]piperidine-4-carboxamide
6VD
6VD
表記:2-ETHYL-4(1H)-QUINOLINONE
組成式:C11 H11 N O
SMILES:CCc1cc(O)c2ccccc2n1
InChi:InChI=1S/C11H11NO/c1-2-8-7-11(13)9-5-3-4-6-10(9)12-8/h3-7H,2H2,1H3,(H,12,13)
定義日:2016-05-04
最終更新日:2016-07-29
公開日:2016-08-03
識別子（ID）:2-ethylquinolin-4-ol
5OG
5OG
表記:Belinostat
組成式:C15 H14 N2 O4 S
SMILES:ONC(=O)C=Cc1cccc(c1)[S](=O)(=O)Nc2ccccc2
InChi:InChI=1S/C15H14N2O4S/c18-15(16-19)10-9-12-5-4-8-14(11-12)22(20,21)17-13-6-2-1-3-7-13/h1-11,17,19H,(H,16,18)/b10-9+
定義日:2015-10-29
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:(~{E})-~{N}-oxidanyl-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
4KT
4KT
表記:4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
組成式:C24 H24 N4 O3
SMILES:COc1ccc(cc1c2ccnc(Nc3ccc(N4CCOCC4)c(OC)c3)c2)C#N
InChi:InChI=1S/C24H24N4O3/c1-29-22-6-3-17(16-25)13-20(22)18-7-8-26-24(14-18)27-19-4-5-21(23(15-19)30-2)28-9-11-31-12-10-28/h3-8,13-15H,9-12H2,1-2H3,(H,26,27)
定義日:2015-07-23
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:4-methoxy-3-[2-[(3-methoxy-4-morpholin-4-yl-phenyl)amino]pyridin-4-yl]benzenecarbonitrile
4Q5
4Q5
表記:N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
組成式:C39 H67 N5 O7
SMILES:N(C(C(C)C)C(=O)NC(C(N(C(C(CC(=O)N1C(CCC1)C(C(C)C(=O)NC(C)C(O)c2ccccc2)OC)OC)C(C)CC)C)=O)C(C)C)C
InChi:InChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34-,35+,36+/m0/s1
定義日:2015-05-08
最終更新日:2016-07-22
公開日:2016-07-27
識別子（ID）:N-methyl-L-valyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

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