 | | OQZ | | Name: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide | | Formula: | C19 H22 Cl N3 O2 S | | SMILES: | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3sc(Cl)cc3 | | InChi: | InChI=1S/C19H22ClN3O2S/c20-17-9-8-14(26-17)12-22-18(24)16-7-4-10-23(16)19(25)15(21)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,15-16H,4,7,10-12,21H2,(H,22,24)/t15-,16+/m1/s1 | | Definition date: | 2020-03-31 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-chloranylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide |
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 | | ORK | | Name: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]pentanoyl]amino]propanoic acid | | Formula: | C25 H34 N3 O7 P | | SMILES: | CC(C)C[CH](N[P](O)(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C(=O)N[CH](C)C(O)=O | | InChi: | InChI=1S/C25H34N3O7P/c1-17(2)14-21(23(29)26-18(3)24(30)31)28-36(33,34)22(15-19-10-6-4-7-11-19)27-25(32)35-16-20-12-8-5-9-13-20/h4-13,17-18,21-22H,14-16H2,1-3H3,(H,26,29)(H,27,32)(H,30,31)(H2,28,33,34)/t18-,21-,22-/m0/s1 | | Definition date: | 2020-04-01 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[oxidanyl-[(1~{S})-2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphoryl]amino]pentanoyl]amino]propanoic acid |
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 | | OT2 | | Name: | 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid | | Formula: | C20 H16 N2 O10 S3 | | SMILES: | O[S](=O)(=O)c1cc2C=CC(=O)[CH](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O | | InChi: | InChI=1S/C20H16N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,20-22H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/t20-/m0/s1 | | Definition date: | 2020-04-03 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid |
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 | | OT8 | | Name: | ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine | | Formula: | C21 H16 F3 N5 O | | SMILES: | FC(F)(F)c1cc(NCc2cn(nn2)c3ccc(Oc4ccccc4)cc3)ccn1 | | InChi: | InChI=1S/C21H16F3N5O/c22-21(23,24)20-12-15(10-11-25-20)26-13-16-14-29(28-27-16)17-6-8-19(9-7-17)30-18-4-2-1-3-5-18/h1-12,14H,13H2,(H,25,26) | | Definition date: | 2020-04-03 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | ~{N}-[[1-(4-phenoxyphenyl)-1,2,3-triazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine |
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 | | QGZ | | Name: | 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid | | Formula: | C19 H17 N3 O4 S | | SMILES: | OC(=O)c1cnn(c2cccc(N[S](=O)(=O)c3ccccc3)c2)c1C4CC4 | | InChi: | InChI=1S/C19H17N3O4S/c23-19(24)17-12-20-22(18(17)13-9-10-13)15-6-4-5-14(11-15)21-27(25,26)16-7-2-1-3-8-16/h1-8,11-13,21H,9-10H2,(H,23,24) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid |
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 | | QH2 | | Name: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid | | Formula: | C27 H23 N3 O6 S | | SMILES: | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2[CH]3C[CH]3c4ccccc4)[S](=O)(=O)c5ccccc5 | | InChi: | InChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1 | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid |
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 | | OU5 | | Name: | (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione | | Formula: | C20 H24 F2 N4 O3 | | SMILES: | C[CH]1CN(CCN1c2cc(F)cc(F)c2)C(=O)CC[C]3(NC(=O)NC3=O)C4CC4 | | InChi: | InChI=1S/C20H24F2N4O3/c1-12-11-25(6-7-26(12)16-9-14(21)8-15(22)10-16)17(27)4-5-20(13-2-3-13)18(28)23-19(29)24-20/h8-10,12-13H,2-7,11H2,1H3,(H2,23,24,28,29)/t12-,20-/m0/s1 | | Definition date: | 2020-04-05 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | (5~{S})-5-[3-[(3~{S})-4-[3,5-bis(fluoranyl)phenyl]-3-methyl-piperazin-1-yl]-3-oxidanylidene-propyl]-5-cyclopropyl-imidazolidine-2,4-dione |
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 | | RAH | | Name: | [(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid | | Formula: | C6 H13 O11 P S | | SMILES: | O[CH]1[CH](O)[C](O)(CO[P](O)(O)=O)O[CH]1C[S](O)(=O)=O | | InChi: | InChI=1S/C6H13O11PS/c7-4-3(1-19(13,14)15)17-6(9,5(4)8)2-16-18(10,11)12/h3-5,7-9H,1-2H2,(H2,10,11,12)(H,13,14,15)/t3-,4-,5+,6-/m1/s1 | | Synonyms: | 6-deoxy-6-sulfo-D-fructose 1-phosphate | | Definition date: | 2020-09-22 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | [(2~{S},3~{S},4~{S},5~{R})-3,4,5-tris(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]methanesulfonic acid |
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 | | QH5 | | Name: | ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide | | Formula: | C19 H17 N7 O2 S | | SMILES: | O=[S](=O)(Nc1cccc(c1)n2ncc(c3n[nH]nn3)c2C4CC4)c5ccccc5 | | InChi: | InChI=1S/C19H17N7O2S/c27-29(28,16-7-2-1-3-8-16)23-14-5-4-6-15(11-14)26-18(13-9-10-13)17(12-20-26)19-21-24-25-22-19/h1-8,11-13,23H,9-10H2,(H,21,22,24,25) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | ~{N}-[3-[5-cyclopropyl-4-(2~{H}-1,2,3,4-tetrazol-5-yl)pyrazol-1-yl]phenyl]benzenesulfonamide |
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 | | QH8 | | Name: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid | | Formula: | C25 H27 N3 O6 S | | SMILES: | CCCCc1ccc(cc1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 1-[3-[(4-butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid |
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 | | QHB | | Name: | 7-methoxy-1~{H}-benzotriazole | | Formula: | C7 H7 N3 O | | SMILES: | COc1cccc2nn[nH]c12 | | InChi: | InChI=1S/C7H7N3O/c1-11-6-4-2-3-5-7(6)9-10-8-5/h2-4H,1H3,(H,8,9,10) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 7-methoxy-1~{H}-benzotriazole |
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 | | QHH | | Name: | 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid | | Formula: | C28 H37 N3 O3 | | SMILES: | CCCC[CH]1CCCN1C(=O)[CH]2CCC[CH](C2)c3cccc(c3)n4ncc(C(O)=O)c4C5CC5 | | InChi: | InChI=1S/C28H37N3O3/c1-2-3-10-23-12-6-15-30(23)27(32)22-9-4-7-20(16-22)21-8-5-11-24(17-21)31-26(19-13-14-19)25(18-29-31)28(33)34/h5,8,11,17-20,22-23H,2-4,6-7,9-10,12-16H2,1H3,(H,33,34)/t20-,22+,23+/m1/s1 | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 1-[3-[(1~{R},3~{S})-3-[(2~{S})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid |
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 | | QHK | | Name: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid | | Formula: | C21 H19 N3 O6 S | | SMILES: | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4 | | InChi: | InChI=1S/C21H19N3O6S/c25-19(26)13-23(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)24-20(14-9-10-14)18(12-22-24)21(27)28/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H,27,28) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid |
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 | | QHN | | Name: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid | | Formula: | C13 H12 N2 O2 | | SMILES: | OC(=O)c1cnn(c2ccccc2)c1C3CC3 | | InChi: | InChI=1S/C13H12N2O2/c16-13(17)11-8-14-15(12(11)9-6-7-9)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,16,17) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-phenyl-pyrazole-4-carboxylic acid |
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 | | QHQ | | Name: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid | | Formula: | C22 H21 N3 O7 S | | SMILES: | COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C22H21N3O7S/c1-32-17-6-3-7-18(11-17)33(30,31)24(13-20(26)27)15-4-2-5-16(10-15)25-21(14-8-9-14)19(12-23-25)22(28)29/h2-7,10-12,14H,8-9,13H2,1H3,(H,26,27)(H,28,29) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid |
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 | | QHT | | Name: | 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid | | Formula: | C23 H25 N3 O4 S | | SMILES: | Cc1cc(C)c(C)c(c1C)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C23H25N3O4S/c1-13-10-14(2)16(4)22(15(13)3)31(29,30)25-18-6-5-7-19(11-18)26-21(17-8-9-17)20(12-24-26)23(27)28/h5-7,10-12,17,25H,8-9H2,1-4H3,(H,27,28) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid |
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 | | RB8 | | Name: | 6-deoxy-6-sulfo-D-fructose | | Formula: | C6 H12 O8 S | | SMILES: | OC[C]1(O)O[CH](C[S](O)(=O)=O)[CH](O)[CH]1O | | InChi: | InChI=1S/C6H12O8S/c7-2-6(10)5(9)4(8)3(14-6)1-15(11,12)13/h3-5,7-10H,1-2H2,(H,11,12,13)/t3-,4-,5+,6-/m1/s1 | | Synonyms: | [(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid | | Definition date: | 2020-09-23 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | [(2~{S},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methanesulfonic acid |
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 | | QHW | | Name: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid | | Formula: | C25 H27 N3 O6 S | | SMILES: | Cc1cc(C)c(C)c(c1C)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C25H27N3O6S/c1-14-10-15(2)17(4)24(16(14)3)35(33,34)27(13-22(29)30)19-6-5-7-20(11-19)28-23(18-8-9-18)21(12-26-28)25(31)32/h5-7,10-12,18H,8-9,13H2,1-4H3,(H,29,30)(H,31,32) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid |
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 | | QHZ | | Name: | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid | | Formula: | C28 H25 N3 O7 S | | SMILES: | COc1cccc(c1)[S](=O)(=O)N(CC(O)=O)c2cccc(c2)n3ncc(C(O)=O)c3[CH]4C[CH]4c5ccccc5 | | InChi: | InChI=1S/C28H25N3O7S/c1-38-21-11-6-12-22(14-21)39(36,37)30(17-26(32)33)19-9-5-10-20(13-19)31-27(25(16-29-31)28(34)35)24-15-23(24)18-7-3-2-4-8-18/h2-14,16,23-24H,15,17H2,1H3,(H,32,33)(H,34,35)/t23-,24+/m1/s1 | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid |
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 | | QJ5 | | Name: | 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid | | Formula: | C22 H23 N3 O4 S | | SMILES: | CCCc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)n3ncc(C(O)=O)c3C4CC4 | | InChi: | InChI=1S/C22H23N3O4S/c1-2-4-15-7-11-19(12-8-15)30(28,29)24-17-5-3-6-18(13-17)25-21(16-9-10-16)20(14-23-25)22(26)27/h3,5-8,11-14,16,24H,2,4,9-10H2,1H3,(H,26,27) | | Definition date: | 2020-06-17 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 5-cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid |
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 | | VFP | | Name: | 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione | | Formula: | C20 H17 N3 O4 | | SMILES: | c21occc1c(ncc2)Oc3ccc(c(c3)C)C4=C(C(NC(N4C)=O)=O)C | | InChi: | InChI=1S/C20H17N3O4/c1-11-10-13(27-19-15-7-9-26-16(15)6-8-21-19)4-5-14(11)17-12(2)18(24)22-20(25)23(17)3/h4-10H,1-3H3,(H,22,24,25) | | Definition date: | 2020-08-10 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 6-{4-[(furo[3,2-c]pyridin-4-yl)oxy]-2-methylphenyl}-1,5-dimethylpyrimidine-2,4(1H,3H)-dione |
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 | | HHL | | Name: | N-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide | | Formula: | C23 H21 Cl2 F N4 O4 | | SMILES: | COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C(F)=C)nc2)c1Cl | | InChi: | InChI=1S/C23H21Cl2FN4O4/c1-12-6-5-7-16(29-22(31)13(2)26)21(12)30-23-27-9-14(10-28-23)34-11-15-19(24)17(32-3)8-18(33-4)20(15)25/h5-10H,2,11H2,1,3-4H3,(H,29,31)(H,27,28,30) | | Definition date: | 2021-01-12 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | ~{N}-[2-[[5-[[2,6-bis(chloranyl)-3,5-dimethoxy-phenyl]methoxy]pyrimidin-2-yl]amino]-3-methyl-phenyl]-2-fluoranyl-prop-2-enamide |
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 | | OYK | | Name: | ~{N},9-dimethylpurin-6-amine | | Formula: | C7 H9 N5 | | SMILES: | CNc1ncnc2n(C)cnc12 | | InChi: | InChI=1S/C7H9N5/c1-8-6-5-7(10-3-9-6)12(2)4-11-5/h3-4H,1-2H3,(H,8,9,10) | | Definition date: | 2020-04-08 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | ~{N},9-dimethylpurin-6-amine |
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 | | OYN | | Name: | 2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine | | Formula: | C6 H6 Cl N5 | | SMILES: | CNc1nc(Cl)nc2[nH]cnc12 | | InChi: | InChI=1S/C6H6ClN5/c1-8-4-3-5(10-2-9-3)12-6(7)11-4/h2H,1H3,(H2,8,9,10,11,12) | | Definition date: | 2020-04-08 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 2-chloranyl-~{N}-methyl-9~{H}-purin-6-amine |
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 | | OYT | | Name: | 9-cyclopropyl-~{N}-methyl-purin-6-amine | | Formula: | C9 H11 N5 | | SMILES: | CNc1ncnc2n(cnc12)C3CC3 | | InChi: | InChI=1S/C9H11N5/c1-10-8-7-9(12-4-11-8)14(5-13-7)6-2-3-6/h4-6H,2-3H2,1H3,(H,10,11,12) | | Definition date: | 2020-04-08 | | Last modified: | 2021-04-09 | | Release date: | 2021-04-14 | | Identifier: | 9-cyclopropyl-~{N}-methyl-purin-6-amine |
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