 | | FLJ | | Name: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone | | Formula: | C21 H20 F N7 O2 | | SMILES: | n5c(Nc1c(cc(cc1)C(N2CCOCC2)=O)F)c4ncc(c3cnnc3)n4cc5C | | InChi: | InChI=1S/C21H20FN7O2/c1-13-12-29-18(15-9-24-25-10-15)11-23-20(29)19(26-13)27-17-3-2-14(8-16(17)22)21(30)28-4-6-31-7-5-28/h2-3,8-12H,4-7H2,1H3,(H,24,25)(H,26,27) | | Definition date: | 2018-04-09 | | Last modified: | 2018-06-15 | | Release date: | 2018-06-20 | | Identifier: | (3-fluoro-4-{[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino}phenyl)(morpholin-4-yl)methanone |
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 | | DD8 | | Name: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one | | Formula: | C21 H20 N4 O2 | | SMILES: | CN1C(=O)N(C2CCOCC2)c3c1cnc4ccc(cc34)c5cccnc5 | | InChi: | InChI=1S/C21H20N4O2/c1-24-19-13-23-18-5-4-14(15-3-2-8-22-12-15)11-17(18)20(19)25(21(24)26)16-6-9-27-10-7-16/h2-5,8,11-13,16H,6-7,9-10H2,1H3 | | Definition date: | 2018-01-12 | | Last modified: | 2018-06-15 | | Release date: | 2018-06-20 | | Identifier: | 3-methyl-1-(oxan-4-yl)-8-pyridin-3-yl-imidazo[4,5-c]quinolin-2-one |
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 | | 9L5 | | Name: | ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide | | Formula: | C19 H23 N5 O2 | | SMILES: | CCN1C(=O)C(=Nc2cc(ccc12)C(=O)N[CH](C)c3cnn(C)c3C)C | | InChi: | InChI=1S/C19H23N5O2/c1-6-24-17-8-7-14(9-16(17)21-12(3)19(24)26)18(25)22-11(2)15-10-20-23(5)13(15)4/h7-11H,6H2,1-5H3,(H,22,25)/t11-/m0/s1 | | Definition date: | 2017-06-01 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | ~{N}-[(1~{S})-1-(1,5-dimethylpyrazol-4-yl)ethyl]-1-ethyl-3-methyl-2-oxidanylidene-quinoxaline-6-carboxamide |
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 | | 9LN | | Name: | 1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide | | Formula: | C22 H21 N5 O3 | | SMILES: | CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N(C)Cc3cnn(c3)c4ccccc4 | | InChi: | InChI=1S/C22H21N5O3/c1-3-26-19-10-9-16(11-18(19)24-20(28)22(26)30)21(29)25(2)13-15-12-23-27(14-15)17-7-5-4-6-8-17/h4-12,14H,3,13H2,1-2H3,(H,24,28) | | Definition date: | 2017-06-02 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | 1-ethyl-~{N}-methyl-2,3-bis(oxidanylidene)-~{N}-[(1-phenylpyrazol-4-yl)methyl]-4~{H}-quinoxaline-6-carboxamide |
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 | | 9LQ | | Name: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid | | Formula: | C21 H24 B N3 O4 S | | SMILES: | OB(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34 | | InChi: | InChI=1S/C21H24BN3O4S/c26-22(27)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)30(28,29)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-27H,4,11-14,16H2 | | Definition date: | 2017-06-02 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | [2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid |
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 | | 9LT | | Name: | 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide | | Formula: | C22 H20 F N5 O3 | | SMILES: | CCN1C(=O)C(=O)Nc2cc(ccc12)C(=O)N[CH](c3cccc(F)c3)c4nccn4C | | InChi: | InChI=1S/C22H20FN5O3/c1-3-28-17-8-7-14(12-16(17)25-21(30)22(28)31)20(29)26-18(19-24-9-10-27(19)2)13-5-4-6-15(23)11-13/h4-12,18H,3H2,1-2H3,(H,25,30)(H,26,29)/t18-/m1/s1 | | Definition date: | 2017-06-02 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | 1-ethyl-~{N}-[(~{R})-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,3-bis(oxidanylidene)-4~{H}-quinoxaline-6-carboxamide |
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 | | 9KT | | Name: | 1,4-dimethylquinoxaline-2,3-dione | | Formula: | C10 H10 N2 O2 | | SMILES: | CN1C(=O)C(=O)N(C)c2ccccc12 | | InChi: | InChI=1S/C10H10N2O2/c1-11-7-5-3-4-6-8(7)12(2)10(14)9(11)13/h3-6H,1-2H3 | | Definition date: | 2017-05-31 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | 1,4-dimethylquinoxaline-2,3-dione |
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 | | 9KW | | Name: | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide | | Formula: | C24 H28 N4 O5 S | | SMILES: | CN1C(=O)C(=O)N(C)c2cc(N3CCOCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12 | | InChi: | InChI=1S/C24H28N4O5S/c1-26-21-14-19(25-34(31,32)18-8-7-16-5-3-4-6-17(16)13-18)20(28-9-11-33-12-10-28)15-22(21)27(2)24(30)23(26)29/h7-8,13-15,25H,3-6,9-12H2,1-2H3 | | Definition date: | 2017-05-31 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | ~{N}-[1,4-dimethyl-7-morpholin-4-yl-2,3-bis(oxidanylidene)quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide |
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 | | DY8 | | Name: | Morpholinohistidine | | Formula: | C10 H17 N3 O3 | | SMILES: | OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCOCC2 | | InChi: | InChI=1S/C10H15N3O3/c14-10(15)9(5-8-6-11-7-12-8)13-1-3-16-4-2-13/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1 | | Definition date: | 2018-02-05 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | (2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-yl-propanoic acid |
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 | | E0D | | Name: | (3S)-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid | | Formula: | C18 H20 N2 O4 | | SMILES: | CC(=O)c1cn(CC(=O)N2CCC[CH](C2)C(O)=O)c3ccccc13 | | InChi: | InChI=1S/C18H20N2O4/c1-12(21)15-10-20(16-7-3-2-6-14(15)16)11-17(22)19-8-4-5-13(9-19)18(23)24/h2-3,6-7,10,13H,4-5,8-9,11H2,1H3,(H,23,24)/t13-/m0/s1 | | Definition date: | 2017-07-07 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | (3~{S})-1-[2-(3-ethanoylindol-1-yl)ethanoyl]piperidine-3-carboxylic acid |
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 | | 8Q9 | | Name: | 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide | | Formula: | C23 H27 Br N4 O7 S | | SMILES: | COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4 | | InChi: | InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29) | | Definition date: | 2017-08-24 | | Last modified: | 2018-06-08 | | Release date: | 2018-06-13 | | Identifier: | 2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide |
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 | | 7CB | | Name: | isoquinoline-5-sulfonamide | | Formula: | C9 H8 N2 O2 S | | SMILES: | N[S](=O)(=O)c1cccc2cnccc12 | | InChi: | InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13) | | Definition date: | 2016-10-05 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | isoquinoline-5-sulfonamide |
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 | | 7CT | | Name: | ~{N}-methylisoquinoline-5-sulfonamide | | Formula: | C10 H10 N2 O2 S | | SMILES: | CN[S](=O)(=O)c1cccc2cnccc12 | | InChi: | InChI=1S/C10H10N2O2S/c1-11-15(13,14)10-4-2-3-8-7-12-6-5-9(8)10/h2-7,11H,1H3 | | Definition date: | 2016-10-05 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | ~{N}-methylisoquinoline-5-sulfonamide |
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 | | 7K7 | | Name: | 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline | | Formula: | C15 H20 N3 O2 S | | SMILES: | C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23 | | InChi: | InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1 | | Definition date: | 2016-11-03 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline |
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 | | 7KB | | Name: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline | | Formula: | C15 H19 N3 O2 S | | SMILES: | Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3 | | InChi: | InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3 | | Definition date: | 2016-11-04 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline |
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 | | 9ME | | Name: | (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone | | Formula: | C16 H10 F N O2 | | SMILES: | Oc1cc(ccc1F)C(=O)c2ccc3ccccc3n2 | | InChi: | InChI=1S/C16H10FNO2/c17-12-7-5-11(9-15(12)19)16(20)14-8-6-10-3-1-2-4-13(10)18-14/h1-9,19H | | Definition date: | 2017-06-07 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | (4-fluoranyl-3-oxidanyl-phenyl)-quinolin-2-yl-methanone |
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 | | 9MH | | Name: | 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide | | Formula: | C18 H14 F N3 O3 | | SMILES: | NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3 | | InChi: | InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24) | | Definition date: | 2017-06-08 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide |
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 | | 9MK | | Name: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone | | Formula: | C17 H12 F N O2 | | SMILES: | Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3 | | InChi: | InChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3 | | Definition date: | 2017-06-08 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | (4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone |
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 | | 9N2 | | Name: | 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile | | Formula: | C17 H9 F N2 O2 | | SMILES: | Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N | | InChi: | InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H | | Definition date: | 2017-06-08 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile |
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 | | 9VG | | Name: | methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate | | Formula: | C29 H19 N O7 | | SMILES: | COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O | | InChi: | InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1 | | Definition date: | 2017-06-14 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate |
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 | | E7W | | Name: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid | | Formula: | C22 H25 N5 O2 | | SMILES: | NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1 | | InChi: | InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1 | | Definition date: | 2018-02-27 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | (1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid |
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 | | E88 | | Name: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid | | Formula: | C20 H23 N5 O2 | | SMILES: | CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O | | InChi: | InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1 | | Definition date: | 2018-02-27 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | (2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid |
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 | | F2W | | Name: | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium | | Formula: | C12 H18 N O2 | | SMILES: | COc1cc2CC[NH+](C)Cc2cc1OC | | InChi: | InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3/p+1 | | Definition date: | 2018-05-22 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium |
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 | | F2Z | | Name: | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one | | Formula: | C11 H13 N O3 | | SMILES: | COc1cc2CNC(=O)Cc2cc1OC | | InChi: | InChI=1S/C11H13NO3/c1-14-9-3-7-5-11(13)12-6-8(7)4-10(9)15-2/h3-4H,5-6H2,1-2H3,(H,12,13) | | Definition date: | 2018-05-22 | | Last modified: | 2018-06-01 | | Release date: | 2018-06-06 | | Identifier: | 6,7-dimethoxy-2,4-dihydro-1~{H}-isoquinolin-3-one |
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 | | 9EN | | Name: | ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide | | Formula: | C16 H20 F N3 O3 S | | SMILES: | CC(=O)NC[CH]1CN(C(=O)O1)c2ccc(N3CCSCC3)c(F)c2 | | InChi: | InChI=1S/C16H20FN3O3S/c1-11(21)18-9-13-10-20(16(22)23-13)12-2-3-15(14(17)8-12)19-4-6-24-7-5-19/h2-3,8,13H,4-7,9-10H2,1H3,(H,18,21)/t13-/m0/s1 | | Definition date: | 2017-05-12 | | Last modified: | 2018-05-25 | | Release date: | 2018-05-30 | | Identifier: | ~{N}-[[(5~{S})-3-(3-fluoranyl-4-thiomorpholin-4-yl-phenyl)-2-oxidanylidene-1,3-oxazolidin-5-yl]methyl]ethanamide |
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