| | 940 | | | Name: | (2S)-2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C31 H38 N2 O6 S | | SMILES: | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCNc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O | | InChi: | InChI=1S/C31H38N2O6S/c1-17-9-10-21(15-18(17)2)26-19(3)25(22-11-12-24-23(16-22)32-13-14-38-24)27(20(4)28(26)33-40(8,36)37)29(30(34)35)39-31(5,6)7/h9-12,15-16,29,32-33H,13-14H2,1-8H3,(H,34,35)/t29-/m0/s1 | | Definition date: | 2019-12-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-2-[2-(3,4-dihydro-2~{H}-1,4-benzoxazin-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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| | E1O | | | Name: | (2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid | | Formula: | C11 H15 N2 O7 P S | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O | | InChi: | InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m0/s1 | | Definition date: | 2019-10-02 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{R})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid |
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| | E1R | | | Name: | (2S)-3-acetyloxy-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid | | Formula: | C13 H17 N2 O9 P | | SMILES: | CC(=O)OC[CH](N=Cc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O | | InChi: | InChI=1S/C13H17N2O9P/c1-7-12(17)10(9(3-14-7)5-24-25(20,21)22)4-15-11(13(18)19)6-23-8(2)16/h3-4,11,17H,5-6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-4+/t11-/m0/s1 | | Definition date: | 2019-10-02 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-3-acetyloxy-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]propanoic acid |
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| | E1U | | | Name: | (2S)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid | | Formula: | C11 H16 N2 O11 P2 | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CO[P](O)(O)=O)C(O)=O)c1O | | InChi: | InChI=1S/C11H16N2O11P2/c1-6-10(14)8(7(2-12-6)4-23-25(17,18)19)3-13-9(11(15)16)5-24-26(20,21)22/h2-3,9,14H,4-5H2,1H3,(H,15,16)(H2,17,18,19)(H2,20,21,22)/t9-/m0/s1 | | Definition date: | 2019-10-02 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phosphonooxy-propanoic acid |
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| | E3X | | | Name: | 4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenol | | Formula: | C12 H15 N O | | SMILES: | CN1CCC(=CC1)c2ccc(O)cc2 | | InChi: | InChI=1S/C12H15NO/c1-13-8-6-11(7-9-13)10-2-4-12(14)5-3-10/h2-6,14H,7-9H2,1H3 | | Definition date: | 2019-10-07 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 4-(1-methyl-3,6-dihydro-2~{H}-pyridin-4-yl)phenol |
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| | E7M | | | Name: | 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide | | Formula: | C30 H29 F3 N6 O2 | | SMILES: | c5c4ncc(C#Cc1c(C)ccc(c1)C(Nc2cc(c(cc2)CNCCN3CCOCC3)C(F)(F)F)=O)n4ncc5 | | InChi: | InChI=1S/C30H29F3N6O2/c1-21-4-5-23(17-22(21)7-9-26-20-35-28-3-2-10-36-39(26)28)29(40)37-25-8-6-24(27(18-25)30(31,32)33)19-34-11-12-38-13-15-41-16-14-38/h2-6,8,10,17-18,20,34H,11-16,19H2,1H3,(H,37,40) | | Definition date: | 2017-12-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 3-[(imidazo[1,2-b]pyridazin-3-yl)ethynyl]-4-methyl-N-[4-({[2-(morpholin-4-yl)ethyl]amino}methyl)-3-(trifluoromethyl)phenyl]benzamide |
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| | EJ9 | | | Name: | (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid | | Formula: | C32 H39 N O6 S | | SMILES: | Cc1ccc(cc1C)c2c(C)c(c3ccc4OCCCc4c3)c([CH](OC(C)(C)C)C(O)=O)c(C)c2N[S](C)(=O)=O | | InChi: | InChI=1S/C32H39NO6S/c1-18-11-12-23(16-19(18)2)27-20(3)26(24-13-14-25-22(17-24)10-9-15-38-25)28(21(4)29(27)33-40(8,36)37)30(31(34)35)39-32(5,6)7/h11-14,16-17,30,33H,9-10,15H2,1-8H3,(H,34,35)/t30-/m0/s1 | | Definition date: | 2019-12-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2~{S})-2-[2-(3,4-dihydro-2~{H}-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid |
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| | FJR | | | Name: | 2-azanylidene-N-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide | | Formula: | C17 H14 N2 O3 | | SMILES: | Cc1ccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)cc1 | | InChi: | InChI=1S/C17H14N2O3/c1-10-5-7-12(8-6-10)19-17(21)13-9-11-3-2-4-14(20)15(11)22-16(13)18/h2-9,18,20H,1H3,(H,19,21)/b18-16- | | Synonyms: | 8-hydroxy-2-imino-N-(p-tolyl)-2H-chromene-3-carboxamide | | Definition date: | 2020-05-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-azanylidene-~{N}-(4-methylphenyl)-8-oxidanyl-chromene-3-carboxamide |
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| | FJU | | | Name: | 2-azanylidene-N-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide | | Formula: | C18 H16 N2 O3 | | SMILES: | CCc1cccc(NC(=O)C2=Cc3cccc(O)c3OC2=N)c1 | | InChi: | InChI=1S/C18H16N2O3/c1-2-11-5-3-7-13(9-11)20-18(22)14-10-12-6-4-8-15(21)16(12)23-17(14)19/h3-10,19,21H,2H2,1H3,(H,20,22)/b19-17- | | Synonyms: | N-(3-ethylphenyl)-8-hydroxy-2-imino-2H-chromene-3-carboxamide | | Definition date: | 2020-05-27 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-azanylidene-~{N}-(3-ethylphenyl)-8-oxidanyl-chromene-3-carboxamide |
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| | GJO | | | Name: | 4-(3-acetamidophenyl)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide | | Formula: | C24 H20 N4 O7 S | | SMILES: | COc1ccc(cc1)[S](=O)(=O)NC(=O)c2[nH]c3c(c2)c(ccc3[N+]([O-])=O)c4cccc(NC(C)=O)c4 | | InChi: | InChI=1S/C24H20N4O7S/c1-14(29)25-16-5-3-4-15(12-16)19-10-11-22(28(31)32)23-20(19)13-21(26-23)24(30)27-36(33,34)18-8-6-17(35-2)7-9-18/h3-13,26H,1-2H3,(H,25,29)(H,27,30) | | Definition date: | 2020-08-31 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 4-(3-acetamidophenyl)-~{N}-(4-methoxyphenyl)sulfonyl-7-nitro-1~{H}-indole-2-carboxamide |
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| | L3S | | | Name: | 5-methyl-2-nitrophenol | | Formula: | C7 H7 N O3 | | SMILES: | c1(cc(C)ccc1[N+](=O)[O-])O | | InChi: | InChI=1S/C7H7NO3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3 | | Definition date: | 2019-02-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-methyl-2-nitrophenol |
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| | L3V | | | Name: | N-[4-(hydroxymethyl)phenyl]acetamide | | Formula: | C9 H11 N O2 | | SMILES: | CC(=O)Nc1ccc(CO)cc1 | | InChi: | InChI=1S/C9H11NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-5,11H,6H2,1H3,(H,10,12) | | Definition date: | 2019-02-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | N-[4-(hydroxymethyl)phenyl]acetamide |
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| | L3Y | | | Name: | 4-(methylsulfonyl)benzaldehyde | | Formula: | C8 H8 O3 S | | SMILES: | CS(c1ccc(C=O)cc1)(=O)=O | | InChi: | InChI=1S/C8H8O3S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-6H,1H3 | | Definition date: | 2019-02-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 4-(methylsulfonyl)benzaldehyde |
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| | MS6 | | | Name: | (2S)-2-amino-4-(methylsulfanyl)butane-1-thiol | | Formula: | C5 H13 N S2 | | SMILES: | C(N)(CS)CCSC | | InChi: | InChI=1S/C5H13NS2/c1-8-3-2-5(6)4-7/h5,7H,2-4,6H2,1H3/t5-/m0/s1 | | Definition date: | 2020-09-03 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | (2S)-2-amino-4-(methylsulfanyl)butane-1-thiol |
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| | N1N | | | Name: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid | | Formula: | C21 H15 Cl2 N3 O4 S | | SMILES: | Cc1[nH]c(C(=O)Nc2sc3cc(cc(OCc4ccccc4)c3n2)C(O)=O)c(Cl)c1Cl | | InChi: | InChI=1S/C21H15Cl2N3O4S/c1-10-15(22)16(23)18(24-10)19(27)26-21-25-17-13(30-9-11-5-3-2-4-6-11)7-12(20(28)29)8-14(17)31-21/h2-8,24H,9H2,1H3,(H,28,29)(H,25,26,27) | | Definition date: | 2019-11-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 2-[[3,4-bis(chloranyl)-5-methyl-1~{H}-pyrrol-2-yl]carbonylamino]-4-phenylmethoxy-1,3-benzothiazole-6-carboxylic acid |
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| | N6E | | | Name: | N6-Methyladenosine 5'-triphosphate | | Formula: | C11 H18 N5 O13 P3 | | SMILES: | CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H18N5O13P3/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(27-11)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2019-11-14 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-[6-(methylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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| | O4Z | | | Name: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | | Formula: | C16 H19 F N4 O3 S | | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccccc2F)cc1 | | InChi: | InChI=1S/C16H19FN4O3S/c17-15-4-2-1-3-12(15)11-19-9-10-20-16(22)21-13-5-7-14(8-6-13)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22) | | Definition date: | 2020-02-04 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea |
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| | O55 | | | Name: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | | Formula: | C16 H19 Br N4 O4 S | | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(Br)cc2O)cc1 | | InChi: | InChI=1S/C16H19BrN4O4S/c17-12-2-1-11(15(22)9-12)10-19-7-8-20-16(23)21-13-3-5-14(6-4-13)26(18,24)25/h1-6,9,19,22H,7-8,10H2,(H2,18,24,25)(H2,20,21,23) | | Definition date: | 2020-02-05 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea |
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| | O5H | | | Name: | 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea | | Formula: | C16 H20 N4 O3 S | | SMILES: | N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2)c1 | | InChi: | InChI=1S/C16H20N4O3S/c17-24(22,23)15-8-4-7-14(11-15)20-16(21)19-10-9-18-12-13-5-2-1-3-6-13/h1-8,11,18H,9-10,12H2,(H2,17,22,23)(H2,19,20,21) | | Definition date: | 2020-02-05 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(phenylmethyl)amino]ethyl]-3-(3-sulfamoylphenyl)urea |
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| | O5K | | | Name: | 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea | | Formula: | C16 H19 F N4 O3 S | | SMILES: | N[S](=O)(=O)c1ccc(NC(=O)NCCNCc2ccc(F)cc2)cc1 | | InChi: | InChI=1S/C16H19FN4O3S/c17-13-3-1-12(2-4-13)11-19-9-10-20-16(22)21-14-5-7-15(8-6-14)25(18,23)24/h1-8,19H,9-11H2,(H2,18,23,24)(H2,20,21,22) | | Definition date: | 2020-02-05 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea |
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| | O5N | | | Name: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea | | Formula: | C16 H19 F N4 O3 S | | SMILES: | N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccccc2F)c1 | | InChi: | InChI=1S/C16H19FN4O3S/c17-15-7-2-1-4-12(15)11-19-8-9-20-16(22)21-13-5-3-6-14(10-13)25(18,23)24/h1-7,10,19H,8-9,11H2,(H2,18,23,24)(H2,20,21,22) | | Definition date: | 2020-02-05 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(2-fluorophenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea |
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| | O5T | | | Name: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea | | Formula: | C16 H19 Br N4 O4 S | | SMILES: | N[S](=O)(=O)c1cccc(NC(=O)NCCNCc2ccc(Br)cc2O)c1 | | InChi: | InChI=1S/C16H19BrN4O4S/c17-12-5-4-11(15(22)8-12)10-19-6-7-20-16(23)21-13-2-1-3-14(9-13)26(18,24)25/h1-5,8-9,19,22H,6-7,10H2,(H2,18,24,25)(H2,20,21,23) | | Definition date: | 2020-02-05 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 1-[2-[(4-bromanyl-2-oxidanyl-phenyl)methylamino]ethyl]-3-(3-sulfamoylphenyl)urea |
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| | OWQ | | | Name: | 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine | | Formula: | C20 H20 N8 O | | SMILES: | COc1ccc(cc1)n2nnc3cnc(N[CH]4CCN(C4)c5ccncc5)nc23 | | InChi: | InChI=1S/C20H20N8O/c1-29-17-4-2-16(3-5-17)28-19-18(25-26-28)12-22-20(24-19)23-14-8-11-27(13-14)15-6-9-21-10-7-15/h2-7,9-10,12,14H,8,11,13H2,1H3,(H,22,23,24)/t14-/m1/s1 | | Definition date: | 2020-04-06 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 3-(4-methoxyphenyl)-~{N}-[(3~{R})-1-pyridin-4-ylpyrrolidin-3-yl]-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine |
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| | OXW | | | Name: | 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile | | Formula: | C20 H19 F N10 | | SMILES: | CN1CCC(CC1)n2cc(Nc3ncc4nnn(c5ccc(F)cc5C#N)c4n3)cn2 | | InChi: | InChI=1S/C20H19FN10/c1-29-6-4-16(5-7-29)30-12-15(10-24-30)25-20-23-11-17-19(26-20)31(28-27-17)18-3-2-14(21)8-13(18)9-22/h2-3,8,10-12,16H,4-7H2,1H3,(H,23,25,26) | | Definition date: | 2020-04-07 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | 5-fluoranyl-2-[5-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-[1,2,3]triazolo[4,5-d]pyrimidin-3-yl]benzenecarbonitrile |
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| | OYB | | | Name: | ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine | | Formula: | C17 H21 N7 O | | SMILES: | COc1ccc(cc1)n2nnc3cnc(N[CH]4CC[CH](N)CC4)nc23 | | InChi: | InChI=1S/C17H21N7O/c1-25-14-8-6-13(7-9-14)24-16-15(22-23-24)10-19-17(21-16)20-12-4-2-11(18)3-5-12/h6-12H,2-5,18H2,1H3,(H,19,20,21)/t11-,12- | | Definition date: | 2020-04-07 | | Last modified: | 2020-09-18 | | Release date: | 2020-09-23 | | Identifier: | ~{N}4-[3-(4-methoxyphenyl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine |
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