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BQ1
BQ1
表記:Bedaquiline
組成式:C32 H31 Br N2 O2
SMILES:Brc1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
InChi:InChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
定義日:2014-09-26
最終更新日:2015-05-15
公開日:2015-05-20
識別子（ID）:(1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
T5J
T5J
表記:2-(3-fluoro-4-methyl-anilino)-4-methyl-quinolin-5-ol
組成式:C17 H15 F N2 O
SMILES:Cc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1F
InChi:InChI=1S/C17H15FN2O/c1-10-6-7-12(9-13(10)18)19-16-8-11(2)17-14(20-16)4-3-5-15(17)21/h3-9,21H,1-2H3,(H,19,20)
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:2-[(3-fluoranyl-4-methyl-phenyl)amino]-4-methyl-quinolin-5-ol
9X3
9X3
表記:N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
組成式:C13 H20 N2 O
SMILES:O2CCN(Cc1cc(ccc1)CNC)CC2
InChi:InChI=1S/C13H20N2O/c1-14-10-12-3-2-4-13(9-12)11-15-5-7-16-8-6-15/h2-4,9,14H,5-8,10-11H2,1H3
定義日:2014-12-04
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
A0J
A0J
表記:3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
組成式:C20 H19 N3 O
SMILES:Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2
InChi:InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:(3R)-3-methyl-5-(1-methylpyrazol-4-yl)-3-(phenylmethyl)-1H-indol-2-one
KUF
KUF
表記:7-METHYL-2H-ISOQUINOLIN-1-ONE
組成式:C10 H9 N O
SMILES:Cc1ccc2C=CNC(=O)c2c1
InChi:InChI=1S/C10H9NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2-6H,1H3,(H,11,12)
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:7-methyl-2H-isoquinolin-1-one
30S
30S
表記:2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
組成式:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
定義日:2014-05-14
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
3WB
3WB
表記:(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
組成式:C40 H26 N12 Ru
SMILES:n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)cc(cc7C)C)cccn89)nccc(nccn)cccncc
InChi:InChI=1S/C20H14N4.2C10H6N4.Ru/c1-11-9-12(2)16-15(10-11)23-19-13-5-3-7-21-17(13)18-14(20(19)24-16)6-4-8-22-18
定義日:2014-11-25
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:(10,12-dimethyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
4XH
4XH
表記:5-BROMOQUINOLINE
組成式:C9 H6 Br N
SMILES:Brc1cccc2ncccc12
InChi:InChI=1S/C9H6BrN/c10-8-4-1-5-9-7(8)3-2-6-11-9/h1-6H
定義日:2015-02-12
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:5-bromoquinoline
5ZM
5ZM
表記:5-(4-FLUOROPHENYL)-3,3-DIMETHYL-INDOLIN-2-ONE
組成式:C16 H14 F N O
SMILES:CC1(C)C(=O)Nc2ccc(cc12)c3ccc(F)cc3
InChi:InChI=1S/C16H14FNO/c1-16(2)13-9-11(5-8-14(13)18-15(16)19)10-3-6-12(17)7-4-10/h3-9H,1-2H3,(H,18,19)
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:5-(4-fluorophenyl)-3,3-dimethyl-1H-indol-2-one
3J1
3J1
表記:8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
組成式:C19 H16 N4 O2
SMILES:O=C1c4cccc(c4N=C(N1)c3ccc(c2cn(nc2)C)cc3)CO
InChi:InChI=1S/C19H16N4O2/c1-23-10-15(9-20-23)12-5-7-13(8-6-12)18-21-17-14(11-24)3-2-4-16(17)19(25)22-18/h2-10,24H,11H2,1H3,(H,21,22,25)
定義日:2014-08-21
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:8-(hydroxymethyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)phenyl]quinazolin-4(3H)-one
3J5
3J5
表記:2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
組成式:C27 H29 N5 O2
SMILES:O=C1c5cccc(c5N=C(N1)c2ccc(cc2)c3c(cc(nc3)N4CC(N(C)CC4)C)C)CO
InChi:InChI=1S/C27H29N5O2/c1-17-13-24(32-12-11-31(3)18(2)15-32)28-14-23(17)19-7-9-20(10-8-19)26-29-25-21(16-33)5-4-6-22(25)27(34)30-26/h4-10,13-14,18,33H,11-12,15-16H2,1-3H3,(H,29,30,34)/t18-/m0/s1
定義日:2014-08-22
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:2-(4-{6-[(3S)-3,4-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-8-(hydroxymethyl)quinazolin-4(3H)-one
8TM
8TM
表記:N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE
組成式:C15 H10 F3 N3 S
SMILES:FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1
InChi:InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21)
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine
QYD
QYD
表記:N-(4-NITROPHENYL)-2-PHENYL-THIOMORPHOLINE-4-CARBOXAMIDE
組成式:C17 H17 N3 O3 S
SMILES:[O-][N+](=O)c1ccc(NC(=O)N2CCS[CH](C2)c3ccccc3)cc1
InChi:InChI=1S/C17H17N3O3S/c21-17(18-14-6-8-15(9-7-14)20(22)23)19-10-11-24-16(12-19)13-4-2-1-3-5-13/h1-9,16H,10-12H2,(H,18,21)/t16-/m1/s1
定義日:2015-03-08
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:(2S)-N-(4-nitrophenyl)-2-phenyl-thiomorpholine-4-carboxamide
RKM
RKM
表記:(11-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
組成式:C39 H24 N12 Ru
SMILES:n3c2ccc1nccnc1c2n(cc3)[Ru]9(n5c4c8c(c6nc7c(nc6c4ccc5)ccc(c7)C)cccn89)nccc(nccn)cccncc
InChi:InChI=1S/C19H12N4.2C10H6N4.Ru/c1-11-6-7-14-15(10-11)23-19-13-5-3-9-21-17(13)16-12(18(19)22-14)4-2-8-20-16
定義日:2014-11-25
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:(11-methyldipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(pyrazino[2,3-f]quinoxaline-kappa~2~N~1~,N~10~)]ruthenium
49B
49B
表記:5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
組成式:C16 H11 N5 O S
SMILES:S=C1OC(=NN1)c4c(ncc(c2cc3ccccc3nc2)c4)N
InChi:InChI=1S/C16H11N5OS/c17-14-12(15-20-21-16(23)22-15)6-11(8-19-14)10-5-9-3-1-2-4-13(9)18-7-10/h1-8H,(H2,17,19)(H,21,23)
定義日:2015-02-16
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:5-[2-amino-5-(quinolin-3-yl)pyridin-3-yl]-1,3,4-oxadiazole-2(3H)-thione
49R
49R
表記:tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
組成式:C14 H20 N2 O2
SMILES:O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2
InChi:InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1
定義日:2015-02-18
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
4K5
4K5
表記:(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
組成式:C20 H21 F4 N5 O3
SMILES:c1(nc(ncc1C(F)(F)F)Nc2c(cc(c(c2)F)C(=O)N3CCOCC3)OC)NC4CC4
InChi:InChI=1S/C20H21F4N5O3/c1-31-16-8-12(18(30)29-4-6-32-7-5-29)14(21)9-15(16)27-19-25-10-13(20(22,23)24)17(28-19)26-11-2-3-11/h8-11H,2-7H2,1H3,(H2,25,26,27,28)
定義日:2015-03-25
最終更新日:2015-05-01
公開日:2015-05-06
識別子（ID）:(4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone
4F7
4F7
表記:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
組成式:C19 H16 N4
SMILES:c1ccccc1c2nc(nc2)CCc4cnc3ccccc3n4
InChi:InChI=1S/C19H16N4/c1-2-6-14(7-3-1)18-13-21-19(23-18)11-10-15-12-20-16-8-4-5-9-17(16)22-15/h1-9,12-13H,10-11H2,(H,21,23)
定義日:2015-03-16
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:2-[2-(4-phenyl-1H-imidazol-2-yl)ethyl]quinoxaline
4GK
4GK
表記:2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
組成式:C20 H19 N7
SMILES:Cn3c2ccc1ncccc1c2nc3CCc4nc5n(n4)c(C)cnc5C
InChi:InChI=1S/C20H19N7/c1-12-11-22-13(2)20-23-17(25-27(12)20)8-9-18-24-19-14-5-4-10-21-15(14)6-7-16(19)26(18)3/h4-7,10-11H,8-9H2,1-3H3
定義日:2015-03-17
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:2-[2-(5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethyl]-3-methyl-3H-imidazo[4,5-f]quinoline
4M6
4M6
表記:1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
組成式:C25 H23 N O3
SMILES:OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
InChi:InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
定義日:2015-04-15
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
8V1
8V1
表記:(2S)-N-[4-[1-METHYL-3-(1-METHYLPYRAZOL-4-YL)INDOL-5-YL]OXYPHENYL]PYRROLIDINE-2-CARBOXAMIDE
組成式:C24 H25 N5 O2
SMILES:O=C(Nc4ccc(Oc2ccc3n(cc(c1cn(nc1)C)c3c2)C)cc4)C5NCCC5
InChi:InChI=1S/C24H25N5O2/c1-28-15-21(16-13-26-29(2)14-16)20-12-19(9-10-23(20)28)31-18-7-5-17(6-8-18)27-24(30)22-4-3-11-25-22/h5-10,12-15,22,25H,3-4,11H2,1-2H3,(H,27,30)/t22-/m0/s1
定義日:2015-02-27
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:N-(4-{[1-methyl-3-(1-methyl-1H-pyrazol-4-yl)-1H-indol-5-yl]oxy}phenyl)-L-prolinamide
35K
35K
表記:(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
組成式:C12 H13 N3 O4
SMILES:O=C(O)C(N)CCc1ccc2c(c1)NC(=O)C(=O)N2
InChi:InChI=1S/C12H13N3O4/c13-7(12(18)19)3-1-6-2-4-8-9(5-6)15-11(17)10(16)14-8/h2,4-5,7H,1,3,13H2,(H,14,16)(H,15,17)(H,18,19)/t7-/m0/s1
定義日:2014-06-19
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:(2S)-2-amino-4-(2,3-dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)butanoic acid
3XV
3XV
表記:N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
組成式:C20 H25 N5 O3
SMILES:O=C(NCC(O)CN2Cc1ccccc1CC2)c4ncnc(NC3COC3)c4
InChi:InChI=1S/C20H25N5O3/c26-17(10-25-6-5-14-3-1-2-4-15(14)9-25)8-21-20(27)18-7-19(23-13-22-18)24-16-11-28-12-16/h1-4,7,13,16-17,26H,5-6,8-12H2,(H,21,27)(H,22,23,24)/t17-/m0/s1
定義日:2014-12-08
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:N-[(2S)-3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
4K8
4K8
表記:isoquinoline-3-carboxylic acid
組成式:C10 H7 N O2
SMILES:c2c1c(cc(C(O)=O)nc1)ccc2
InChi:InChI=1S/C10H7NO2/c12-10(13)9-5-7-3-1-2-4-8(7)6-11-9/h1-6H,(H,12,13)
定義日:2015-03-26
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:isoquinoline-3-carboxylic acid
WDS
WDS
表記:3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
組成式:C24 H28 N4 O2 S
SMILES:O=C(c2cc3N=C(SCc1ncccc1)N(C(=O)c3cc2)CCCCC)N4CCCC4
InChi:InChI=1S/C24H28N4O2S/c1-2-3-6-15-28-23(30)20-11-10-18(22(29)27-13-7-8-14-27)16-21(20)26-24(28)31-17-19-9-4-5-12-25-19/h4-5,9-12,16H,2-3,6-8,13-15,17H2,1H3
定義日:2014-09-18
最終更新日:2015-04-10
公開日:2015-04-15
識別子（ID）:3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one

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