 | | J4J | | Name: | 2-[(2-nitrophenyl)sulfanyl]acetohydrazide | | Formula: | C8 H9 N3 O3 S | | SMILES: | O=[N+](c1ccccc1SCC(NN)=O)[O-] | | InChi: | InChI=1S/C8H9N3O3S/c9-10-8(12)5-15-7-4-2-1-3-6(7)11(13)14/h1-4H,5,9H2,(H,10,12) | | Definition date: | 2018-08-09 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 2-[(2-nitrophenyl)sulfanyl]acetohydrazide |
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 | | J7S | | Name: | 4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one | | Formula: | C16 H12 Cl N5 O2 | | SMILES: | O=C1CN(c2c(N1)cc(OC)cc2)c4c3c(nccc3)nc(n4)Cl | | InChi: | InChI=1S/C16H12ClN5O2/c1-24-9-4-5-12-11(7-9)19-13(23)8-22(12)15-10-3-2-6-18-14(10)20-16(17)21-15/h2-7H,8H2,1H3,(H,19,23) | | Definition date: | 2018-08-20 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 4-(2-chloropyrido[2,3-d]pyrimidin-4-yl)-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one |
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 | | 9WR | | Name: | [6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone | | Formula: | C22 H21 N O5 | | SMILES: | COc3cc(C(c1nc(ccc1)c2cc(c(cc2)C)O)=O)cc(c3OC)OC | | InChi: | InChI=1S/C22H21NO5/c1-13-8-9-14(10-18(13)24)16-6-5-7-17(23-16)21(25)15-11-19(26-2)22(28-4)20(12-15)27-3/h5-12,24H,1-4H3 | | Definition date: | 2018-08-22 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | [6-(3-hydroxy-4-methylphenyl)pyridin-2-yl](3,4,5-trimethoxyphenyl)methanone |
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 | | 9WX | | Name: | ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate | | Formula: | C23 H25 N5 O6 S | | SMILES: | CCOC(Cn1cnc(c1)S(=O)(=O)n3c2nc(cnc2cc3)CCc4cc(cc(c4)OC)OC)=O | | InChi: | InChI=1S/C23H25N5O6S/c1-4-34-22(29)14-27-13-21(25-15-27)35(30,31)28-8-7-20-23(28)26-17(12-24-20)6-5-16-9-18(32-2)11-19(10-16)33-3/h7-13,15H,4-6,14H2,1-3H3 | | Definition date: | 2018-08-22 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | ethyl [4-({3-[2-(3,5-dimethoxyphenyl)ethyl]-5H-pyrrolo[2,3-b]pyrazin-5-yl}sulfonyl)-1H-imidazol-1-yl]acetate |
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 | | E0H | | Name: | 5-(3,4-dichlorophenyl)furan-2-carboxylic acid | | Formula: | C11 H6 Cl2 O3 | | SMILES: | OC(=O)c1oc(cc1)c2ccc(Cl)c(Cl)c2 | | InChi: | InChI=1S/C11H6Cl2O3/c12-7-2-1-6(5-8(7)13)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15) | | Definition date: | 2018-02-08 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 5-(3,4-dichlorophenyl)furan-2-carboxylic acid |
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 | | E0N | | Name: | (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid | | Formula: | C18 H23 Cl N2 O3 | | SMILES: | CN1[CH](Cc2cc(Cl)ccc12)C(=O)N[CH](C3CCCCC3)C(O)=O | | InChi: | InChI=1S/C18H23ClN2O3/c1-21-14-8-7-13(19)9-12(14)10-15(21)17(22)20-16(18(23)24)11-5-3-2-4-6-11/h7-9,11,15-16H,2-6,10H2,1H3,(H,20,22)(H,23,24)/t15-,16-/m1/s1 | | Definition date: | 2018-02-08 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | (2~{R})-2-[[(2~{R})-5-chloranyl-1-methyl-2,3-dihydroindol-2-yl]carbonylamino]-2-cyclohexyl-ethanoic acid |
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 | | E0Q | | Name: | 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid | | Formula: | C12 H12 Cl N O4 | | SMILES: | Cc1cc2OCC(=O)N(CC(O)=O)c2c(C)c1Cl | | InChi: | InChI=1S/C12H12ClNO4/c1-6-3-8-12(7(2)11(6)13)14(4-10(16)17)9(15)5-18-8/h3H,4-5H2,1-2H3,(H,16,17) | | Definition date: | 2018-02-08 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 2-(6-chloranyl-5,7-dimethyl-3-oxidanylidene-1,4-benzoxazin-4-yl)ethanoic acid |
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 | | E0T | | Name: | 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid | | Formula: | C11 H6 Cl2 O3 | | SMILES: | OC(=O)c1oc(cc1)c2cccc(Cl)c2Cl | | InChi: | InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15) | | Definition date: | 2018-02-08 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 5-[2,3-bis(chloranyl)phenyl]furan-2-carboxylic acid |
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 | | E1W | | Name: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one | | Formula: | C12 H12 Cl N5 O2 | | SMILES: | Cc1cc2OCC(=O)N(Cc3[nH]nnn3)c2c(C)c1Cl | | InChi: | InChI=1S/C12H12ClN5O2/c1-6-3-8-12(7(2)11(6)13)18(10(19)5-20-8)4-9-14-16-17-15-9/h3H,4-5H2,1-2H3,(H,14,15,16,17) | | Definition date: | 2018-02-11 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 6-chloranyl-5,7-dimethyl-4-(1~{H}-1,2,3,4-tetrazol-5-ylmethyl)-1,4-benzoxazin-3-one |
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 | | B5O | | Name: | (6R)-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one | | Formula: | C22 H20 F3 N3 O2 | | SMILES: | CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cc(CO)ccc4F)c2C1 | | InChi: | InChI=1S/C22H20F3N3O2/c1-11(2)13-6-19-22(20(30)7-13)26-27-28(19)14-8-17(24)21(18(25)9-14)15-5-12(10-29)3-4-16(15)23/h3-5,8-9,11,13,29H,6-7,10H2,1-2H3/t13-/m1/s1 | | Definition date: | 2019-01-17 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | (6~{R})-1-[3,5-bis(fluoranyl)-4-[2-fluoranyl-5-(hydroxymethyl)phenyl]phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one |
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 | | B5X | | Name: | (6R)-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one | | Formula: | C23 H24 F2 N4 O | | SMILES: | CC(C)[CH]1CC(=O)c2nnn(c3cc(F)c(c(F)c3)c4cccc(c4)N(C)C)c2C1 | | InChi: | InChI=1S/C23H24F2N4O/c1-13(2)15-9-20-23(21(30)10-15)26-27-29(20)17-11-18(24)22(19(25)12-17)14-6-5-7-16(8-14)28(3)4/h5-8,11-13,15H,9-10H2,1-4H3/t15-/m1/s1 | | Definition date: | 2019-01-17 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | (6~{R})-1-[4-[3-(dimethylamino)phenyl]-3,5-bis(fluoranyl)phenyl]-6-propan-2-yl-6,7-dihydro-5~{H}-benzotriazol-4-one |
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 | | 5XR | | Name: | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid | | Formula: | C7 H11 N O7 | | SMILES: | O=C(O)CC(NC(O)CC=O)(C(O)=O)O | | InChi: | InChI=1S/C7H11NO7/c9-2-1-4(10)8-7(15,6(13)14)3-5(11)12/h2,4,8,10,15H,1,3H2,(H,11,12)(H,13,14)/t4-,7+/m0/s1 | | Definition date: | 2015-12-23 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | 2-hydroxy-N-[(1S)-1-hydroxy-3-oxopropyl]-L-aspartic acid |
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 | | 5XW | | Name: | (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid | | Formula: | C7 H9 N O6 | | SMILES: | O[CH](CC=O)N=C(CC(O)=O)C(O)=O | | InChi: | InChI=1S/C7H9NO6/c9-2-1-5(10)8-4(7(13)14)3-6(11)12/h2,5,10H,1,3H2,(H,11,12)(H,13,14)/b8-4-/t5-/m1/s1 | | Definition date: | 2015-12-28 | | Last modified: | 2019-08-16 | | Release date: | 2019-08-21 | | Identifier: | (2~{Z})-2-(1-oxidanyl-3-oxidanylidene-propyl)iminobutanedioic acid |
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 | | FWT | | Name: | p-sulfonatocalix[8]arene | | Formula: | C56 H40 O32 S8 | | SMILES: | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc6cc(cc(Cc7cc(cc(Cc8cc(cc(Cc9cc(cc(Cc1cc(c2)[S]([O-])(=O)=O)c9O)[S]([O-])(=O)=O)c8O)[S]([O-])(=O)=O)c7O)[S]([O-])(=O)=O)c6O)[S]([O-])(=O)=O)c5O)[S]([O-])(=O)=O)c4O)[S]([O-])(=O)=O)c3O)[S]([O-])(=O)=O | | InChi: | InChI=1S/C56H48O32S8/c57-49-25-1-26-10-42(90(68,69)70)12-28(50(26)58)3-30-14-44(92(74,75)76)16-32(52(30)60)5-34-18-46(94(80,81)82)20-36(54(34)62)7-38-22-48(96(86,87)88)24-40(56(38)64)8-39-23-47(95(83,84)85)21-37(55(39)63)6-35-19-45(93(77,78)79)17-33(53(35)61)4-31-15-43(91(71,72)73)13-29(51(31)59)2-27(49)11-41(9-25)89(65,66)67/h9-24,57-64H,1-8H2,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-8 | | Definition date: | 2018-08-08 | | Last modified: | 2019-08-13 | | Release date: | 2019-02-13 |
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 | | G1Z | | Name: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one | | Formula: | C14 H14 F3 N3 O2 S | | SMILES: | ONc1cc(cc2C(=O)N=C(Sc12)N3CCCCC3)C(F)(F)F | | InChi: | InChI=1S/C14H14F3N3O2S/c15-14(16,17)8-6-9-11(10(7-8)19-22)23-13(18-12(9)21)20-4-2-1-3-5-20/h6-7,19,22H,1-5H2 | | Definition date: | 2018-08-22 | | Last modified: | 2019-08-13 | | Release date: | 2018-09-19 | | Identifier: | 8-(oxidanylamino)-2-piperidin-1-yl-6-(trifluoromethyl)-1,3-benzothiazin-4-one |
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 | | KYJ | | Name: | (2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | Formula: | C26 H20 N4 O4 | | SMILES: | NC(=O)c1cccc2c1OC(C2=O)=[C@H]c5ccc(C(=O)NCCc4nc3c(cccc3)n4)cc5 | | InChi: | InChI=1S/C26H20N4O4/c27-25(32)18-5-3-4-17-23(31)21(34-24(17)18)14-15-8-10-16(11-9-15)26(33)28-13-12-22-29-19-6-1-2-7-20(19)30-22/h1-11,14H,12-13H2,(H2,27,32)(H,28,33)(H,29,30)/b21-14- | | Definition date: | 2019-01-24 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | (2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
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 | | KYM | | Name: | (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide | | Formula: | C25 H21 N5 O4 | | SMILES: | O=C(c1ccc(cc1)C=C2/Oc3c(cccc3C2=O)C(=O)N)N6Cc5nnc(C4CC4)n5CC6 | | InChi: | InChI=1S/C25H21N5O4/c26-23(32)18-3-1-2-17-21(31)19(34-22(17)18)12-14-4-6-16(7-5-14)25(33)29-10-11-30-20(13-29)27-28-24(30)15-8-9-15/h1-7,12,15H,8-11,13H2,(H2,26,32)/b19-12- | | Definition date: | 2019-01-24 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide |
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 | | KYP | | Name: | 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide | | Formula: | C25 H23 N5 O4 | | SMILES: | O=C(c1ccc(cc1)Cc2oc3c(cccc3c2O)C(=O)N)N4CCN(CC4)c5ncccn5 | | InChi: | InChI=1S/C25H23N5O4/c26-23(32)19-4-1-3-18-21(31)20(34-22(18)19)15-16-5-7-17(8-6-16)24(33)29-11-13-30(14-12-29)25-27-9-2-10-28-25/h1-10,31H,11-15H2,(H2,26,32) | | Definition date: | 2019-01-24 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide |
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 | | KYV | | Name: | 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide | | Formula: | C28 H25 N5 O4 | | SMILES: | N3(CCN(c1nc2c(n1)cccc2)CC3)C(c6ccc(Cc5c(O)c4cccc(C(=O)N)c4o5)cc6)=O | | InChi: | InChI=1S/C28H25N5O4/c29-26(35)20-5-3-4-19-24(34)23(37-25(19)20)16-17-8-10-18(11-9-17)27(36)32-12-14-33(15-13-32)28-30-21-6-1-2-7-22(21)31-28/h1-11,34H,12-16H2,(H2,29,35)(H,30,31) | | Definition date: | 2019-01-24 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide |
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 | | KYY | | Name: | 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide | | Formula: | C17 H12 F N5 O3 | | SMILES: | c1cc(c(cc1Cc3oc2c(cccc2c3O)C(=O)N)F)c4nnnn4 | | InChi: | InChI=1S/C17H12FN5O3/c18-12-6-8(4-5-9(12)17-20-22-23-21-17)7-13-14(24)10-2-1-3-11(16(19)25)15(10)26-13/h1-6,24H,7H2,(H2,19,25)(H,20,21,22,23) | | Definition date: | 2019-01-24 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide |
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 | | KAZ | | Name: | 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid | | Formula: | C27 H29 N3 O3 | | SMILES: | CN1CCN(CC1)Cc2ccc(cc2)c3cccc(c3)C(=O)Nc4ccccc4CC(O)=O | | InChi: | InChI=1S/C27H29N3O3/c1-29-13-15-30(16-14-29)19-20-9-11-21(12-10-20)22-6-4-7-24(17-22)27(33)28-25-8-3-2-5-23(25)18-26(31)32/h2-12,17H,13-16,18-19H2,1H3,(H,28,33)(H,31,32) | | Definition date: | 2019-05-08 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 2-[2-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]carbonylamino]phenyl]ethanoic acid |
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 | | SYT | | Name: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium | | Formula: | C20 H20 N O4 | | SMILES: | C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c5)OCO6 | | InChi: | InChI=1S/C20H20NO4/c1-21-5-4-13-7-18-19(24-10-23-18)8-14(13)16(21)6-12-2-3-17-20(15(12)9-21)25-11-22-17/h2-3,7-8,16H,4-6,9-11H2,1H3/q+1/t16-,21-/m0/s1 | | Definition date: | 2019-05-29 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium |
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 | | JKN | | Name: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one | | Formula: | C17 H14 F2 N2 O2 | | SMILES: | CC(C)(O)c1ccc(cc1)C2=Nc3c(F)cc(F)cc3C(=O)N2 | | InChi: | InChI=1S/C17H14F2N2O2/c1-17(2,23)10-5-3-9(4-6-10)15-20-14-12(16(22)21-15)7-11(18)8-13(14)19/h3-8,23H,1-2H3,(H,20,21,22) | | Definition date: | 2019-03-08 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 6,8-bis(fluoranyl)-2-[4-(2-oxidanylpropan-2-yl)phenyl]-3~{H}-quinazolin-4-one |
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 | | L8W | | Name: | (+)-JD1 | | Formula: | C29 H17 Cl Fe N5 O S | | SMILES: | [Fe].Cc1sc2n3c(C)nnc3[CH](CC(=O)NC4C=CC=C4)N=C(c5ccc(Cl)cc5)c2c1C.C6C=CC=C6 | | InChi: | InChI=1S/C24H17ClN5OS.C5H.Fe/c1-13-14(2)32-24-21(13)22(16-8-10-17(25)11-9-16)27-19(23-29-28-15(3)30(23)24)12-20(31)26-18-6-4-5-7-18 | | Definition date: | 2019-07-30 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 |
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 | | H55 | | Name: | 3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide | | Formula: | C10 H13 N9 O | | SMILES: | O=C(N/C(N)=N)c1c(N)nc(N)c(n1)c2cn(nc2)C | | InChi: | InChI=1S/C10H13N9O/c1-19-3-4(2-15-19)5-7(11)17-8(12)6(16-5)9(20)18-10(13)14/h2-3H,1H3,(H4,11,12,17)(H4,13,14,18,20) | | Definition date: | 2018-08-14 | | Last modified: | 2019-08-09 | | Release date: | 2019-08-14 | | Identifier: | 3,5-diamino-N-carbamimidoyl-6-(1-methyl-1H-pyrazol-4-yl)pyrazine-2-carboxamide |
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