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MQS
MQS
表記:[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
組成式:C15 H17 N3 O
SMILES:O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1
定義日:2013-02-01
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
CX5
CX5
表記:piperidin-1-yl(quinoxalin-6-yl)methanone
組成式:C14 H15 N3 O
SMILES:O=C(c2cc1nccnc1cc2)N3CCCCC3
InChi:InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
定義日:2013-02-01
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:piperidin-1-yl(quinoxalin-6-yl)methanone
AI8
AI8
表記:Ceftaroline, bound form
組成式:C22 H23 N8 O5 S4
SMILES:[O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=NOCC)/c4nc(sn4)N
InChi:InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1
定義日:2012-12-13
最終更新日:2013-10-04
公開日:2013-10-09
識別子（ID）:(2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate
21E
21E
表記:5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
組成式:C17 H19 N5 O
SMILES:O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
InChi:InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
定義日:2013-08-15
最終更新日:2013-09-27
公開日:2013-10-02
識別子（ID）:5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
25V
25V
表記:N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
組成式:C18 H16 N2 O2
SMILES:O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C
InChi:InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21)
定義日:2013-08-29
最終更新日:2013-09-20
公開日:2013-09-25
識別子（ID）:N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide
O74
O74
表記:6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one
組成式:C20 H14 Cl N3 O
SMILES:Clc1ccccc1NC4=NC(=C2C=CC=CC2=O)Nc3ccccc34
InChi:InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14-
定義日:2013-05-17
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one
X16
X16
表記:N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
組成式:C19 H21 N5 O4 S
SMILES:O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C
InChi:InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1
定義日:2012-11-19
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
ST7
ST7
表記:N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
組成式:C37 H41 N11 O4
SMILES:O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4
InChi:InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide
U98
U98
表記:2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide
組成式:C12 H10 F3 N3 O2 S
SMILES:FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N
InChi:InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
定義日:2013-05-20
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide
QUB
QUB
表記:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
組成式:C13 H12 N2 O
SMILES:O(N=Cc1c2ccccc2ncc1)CC=C
InChi:InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
36I
36I
表記:4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine
組成式:C16 H15 N3 O S
SMILES:n1c(c3sccc3nc1c2ccccc2)N4CCOCC4
InChi:InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2
定義日:2013-05-20
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine
1B3
1B3
表記:N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
組成式:C18 H18 Cl N5 O4 S
SMILES:O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C
InChi:InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1
定義日:2012-11-20
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
1QG
1QG
表記:(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
組成式:C19 H19 F N4 O
SMILES:Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
InChi:InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
定義日:2013-04-26
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
409
409
表記:N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
組成式:C18 H19 N5 O4 S
SMILES:O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
InChi:InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1
定義日:2012-11-19
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
9KQ
9KQ
表記:2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
組成式:C16 H11 N5
SMILES:n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
InChi:InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
定義日:2013-05-20
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline
YUN
YUN
表記:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
組成式:C17 H15 Br N4 O
SMILES:Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
定義日:2013-08-02
最終更新日:2013-09-06
公開日:2013-09-11
識別子（ID）:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
0EV
0EV
表記:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C26 H32 N6 O
SMILES:O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5
InChi:InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33)
定義日:2012-08-09
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0EX
0EX
表記:6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C26 H27 N7 O
SMILES:O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCCc5ccccc5
InChi:InChI=1S/C26H27N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1-10,15,28H,11-14,16H2,(H2,29,30,32)(H3,27,31,33,34)
定義日:2012-08-10
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0O1
0O1
表記:6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C25 H31 N7 O
SMILES:O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5
InChi:InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33)
定義日:2012-08-17
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0WW
0WW
表記:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C23 H28 N6 O S
SMILES:O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5
InChi:InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30)
定義日:2012-08-09
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0WX
0WX
表記:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C24 H35 N7 O2
SMILES:O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4
InChi:InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32)
定義日:2012-08-10
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
0WY
0WY
表記:6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
組成式:C26 H33 N7 O
SMILES:O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCCC5
InChi:InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34)
定義日:2012-08-10
最終更新日:2013-08-30
公開日:2013-09-04
識別子（ID）:6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
1KT
1KT
表記:1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
組成式:C28 H32 N2 O8
SMILES:O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4
InChi:InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1
定義日:2013-03-12
最終更新日:2013-08-23
公開日:2013-08-28
識別子（ID）:1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
1EA
1EA
表記:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
組成式:C26 H22 F N O3
SMILES:O=C(O)c1c4cc(F)ccc4nc(c1)c3cc(c(Oc2ccccc2)cc3C)C(C)C
InChi:InChI=1S/C26H22FNO3/c1-15(2)19-13-20(16(3)11-25(19)31-18-7-5-4-6-8-18)24-14-22(26(29)30)21-12-17(27)9-10-23(21)28-24/h4-15H,1-3H3,(H,29,30)
定義日:2012-12-20
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:6-fluoro-2-[2-methyl-4-phenoxy-5-(propan-2-yl)phenyl]quinoline-4-carboxylic acid
1NK
1NK
表記:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid
組成式:C30 H31 N5 O6
SMILES:O=C(O)c1cc(C(=O)NC(C(C)(C)C)CO)ccc1c2ccc(OC)nc2C(=O)Nc4cc3ccnc(c3cc4)N
InChi:InChI=1S/C30H31N5O6/c1-30(2,3)23(15-36)34-27(37)17-5-7-20(22(14-17)29(39)40)21-9-10-24(41-4)35-25(21)28(38)33-18-6-8-19-16(13-18)11-12-32-26(19)31/h5-14,23,36H,15H2,1-4H3,(H2,31,32)(H,33,38)(H,34,37)(H,39,40)/t23-/m1/s1
定義日:2013-04-05
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:2-{2-[(1-aminoisoquinolin-6-yl)carbamoyl]-6-methoxypyridin-3-yl}-5-{[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl}benzoic acid

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件を2024-08-07に公開中

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