 | | 733 | | Name: | 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide | | Formula: | C18 H13 Cl3 F N3 O | | SMILES: | Clc1ccc(Cl)c(Cl)c1CNc2c3cc(F)cc(C(=O)N)c3nc(c2)C | | InChi: | InChI=1S/C18H13Cl3FN3O/c1-8-4-15(24-7-12-13(19)2-3-14(20)16(12)21)10-5-9(22)6-11(18(23)26)17(10)25-8/h2-6H,7H2,1H3,(H2,23,26)(H,24,25) | | Definition date: | 2015-01-17 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 6-fluoro-2-methyl-4-[(2,3,6-trichlorobenzyl)amino]quinoline-8-carboxamide |
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 | | 38D | | Name: | N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide | | Formula: | C14 H10 Cl2 N2 O3 | | SMILES: | Clc2cc(Cl)ccc2/C=N/NC(=O)c1ccc(O)c(O)c1 | | InChi: | InChI=1S/C14H10Cl2N2O3/c15-10-3-1-9(11(16)6-10)7-17-18-14(21)8-2-4-12(19)13(20)5-8/h1-7,19-20H,(H,18,21)/b17-7+ | | Definition date: | 2014-07-03 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide |
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 | | 41Z | | Name: | 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide | | Formula: | C20 H21 N3 O | | SMILES: | O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N | | InChi: | InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23) | | Definition date: | 2015-01-17 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide |
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 | | EF4 | | Name: | oligomycin C | | Formula: | C45 H74 O10 | | SMILES: | CC(CC3OC2(C(C)C1C(C(CCC(C=CC=CCC(C(C(C(C(C(C(C(C(C(C(C=CC(O1)=O)C)O)C)=O)C)O)C)=O)C)O)C)CC)O2)C)CCC3C)O | | InChi: | InChI=1S/C45H74O10/c1-12-35-17-15-13-14-16-26(3)39(48)30(7)41(50)32(9)43(52)33(10)42(51)31(8)40(49)27(4)18-21-38(47)53-44-29(6)36(20-19-35)54-45(34(44)11)23-22-25(2)37(55-45)24-28(5)46/h13-15,17-18,21,25-37,39-40,43-44,46,48-49,52H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26+,27-,28+,29+,30-,31-,32+,33-,34-,35-,36-,37-,39-,40+,43-,44+,45-/m0/s1 | | Definition date: | 2015-05-29 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11S,12S,14S,15S,16R,18E,20E,22R,25S,27R,28S,29R)-22-ethyl-7,11,15-trihydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione |
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 | | EFB | | Name: | oligomycin B | | Formula: | C45 H72 O12 | | SMILES: | CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)CC2)C)(C)O)C)C)C(CC(C)C(O3)CC(C)O)=O | | InChi: | InChI=1S/C45H72O12/c1-12-33-17-15-13-14-16-25(3)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)24(2)18-21-37(48)55-41-28(6)34(20-19-33)56-45(32(41)10)36(47)22-26(4)35(57-45)23-27(5)46/h13-15,17-18,21,24-35,38,40-42,46,49,51-52,54H,12,16,19-20,22-23H2,1-11H3/b14-13+,17-15+,21-18+/t24-,25+,26-,27+,28+,29-,30-,31-,32-,33-,34-,35-,38+,40+,41+,42-,44+,45+/m0/s1 | | Definition date: | 2015-05-29 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27S,28S,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-5',6'-dihydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,3',9,13(4'H)-tetrone |
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 | | 4SX | | Name: | 3,4-dihydroxybenzenesulfonic acid | | Formula: | C6 H6 O5 S | | SMILES: | O=S(c1cc(c(cc1)O)O)(O)=O | | InChi: | InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11) | | Definition date: | 2015-04-07 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 3,4-dihydroxybenzenesulfonic acid |
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 | | 50O | | Name: | N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide | | Formula: | C20 H26 N6 O3 | | SMILES: | C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O | | InChi: | InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1 | | Definition date: | 2015-07-08 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide |
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 | | 50V | | Name: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide | | Formula: | C23 H28 N8 O | | SMILES: | n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc5cc(C)n(C)n5)ncn6C)CC | | InChi: | InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27) | | Definition date: | 2015-07-08 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide |
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 | | 50W | | Name: | N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide | | Formula: | C23 H27 N7 O S | | SMILES: | C(c4n(CC)c1c(c3c(c(n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C6CC6 | | InChi: | InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27) | | Definition date: | 2015-07-08 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide |
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 | | 50Y | | Name: | N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide | | Formula: | C22 H30 N6 O2 | | SMILES: | CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4 | | InChi: | InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25) | | Definition date: | 2015-07-08 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide |
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 | | 51W | | Name: | N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide | | Formula: | C18 H24 I N7 O | | SMILES: | N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3 | | InChi: | InChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25) | | Definition date: | 2015-07-13 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide |
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 | | E21 | | Name: | 21-hydroxy-oligomycin | | Formula: | C45 H74 O12 | | SMILES: | CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O)C)C)OC(C(CC3)C)CC(C)O | | InChi: | InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1 | | Definition date: | 2015-05-29 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | (1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione |
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 | | HB2 | | Name: | 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol | | Formula: | C18 H24 N4 O | | SMILES: | n3c1ccccc1c2c(nc(n2CC(O)(C)C)CCCC)c3N | | InChi: | InChI=1S/C18H24N4O/c1-4-5-10-14-21-15-16(22(14)11-18(2,3)23)12-8-6-7-9-13(12)20-17(15)19/h6-9,23H,4-5,10-11H2,1-3H3,(H2,19,20) | | Definition date: | 2014-08-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 1-(4-amino-2-butyl-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol |
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 | | FQI | | Name: | 5-CHLORO-2-THIOPHENECARBOXAMIDE | | Formula: | C5 H4 Cl N O S | | SMILES: | O=C(N)c1sc(Cl)cc1 | | InChi: | InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8) | | Definition date: | 2014-12-09 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 5-chlorothiophene-2-carboxamide |
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 | | 4F0 | | Name: | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol | | Formula: | C13 H19 N5 O S | | SMILES: | c1nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N | | InChi: | InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1 | | Definition date: | 2015-03-13 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | (3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol |
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 | | 4K9 | | Name: | 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide | | Formula: | C16 H16 N2 O3 S | | SMILES: | c1cccc3c1N(C(c2ccc(S(=O)(=O)N)cc2)=O)CCC3 | | InChi: | InChI=1S/C16H16N2O3S/c17-22(20,21)14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11H2,(H2,17,20,21) | | Definition date: | 2015-03-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 4-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)benzenesulfonamide |
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 | | 4KB | | Name: | 4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide | | Formula: | C16 H16 N2 O5 S | | SMILES: | c1c(c(cc3c1CN(C(c2ccc(cc2)S(=O)(N)=O)=O)CC3)O)O | | InChi: | InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23) | | Definition date: | 2015-03-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 4-[(6,7-dihydroxy-3,4-dihydroisoquinolin-2(1H)-yl)carbonyl]benzenesulfonamide |
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 | | 4KC | | Name: | 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide | | Formula: | C16 H16 N2 O3 S | | SMILES: | c1cccc3c1CN(C(c2ccc(cc2)S(=O)(=O)N)=O)CC3 | | InChi: | InChI=1S/C16H16N2O3S/c17-22(20,21)15-7-5-13(6-8-15)16(19)18-10-9-12-3-1-2-4-14(12)11-18/h1-8H,9-11H2,(H2,17,20,21) | | Definition date: | 2015-03-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 4-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)benzenesulfonamide |
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 | | 4KD | | Name: | 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide | | Formula: | C18 H20 N2 O5 S | | SMILES: | COc1cc2CCN(Cc2cc1OC)C(=O)c3ccc(cc3)[S](N)(=O)=O | | InChi: | InChI=1S/C18H20N2O5S/c1-24-16-9-13-7-8-20(11-14(13)10-17(16)25-2)18(21)12-3-5-15(6-4-12)26(19,22)23/h3-6,9-10H,7-8,11H2,1-2H3,(H2,19,22,23) | | Definition date: | 2015-03-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)carbonyl]benzenesulfonamide |
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 | | 4KM | | Name: | tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate | | Formula: | C22 H24 F3 N O4 | | SMILES: | CN(C(C)=O)c1ccc(OCc2ccc(cc2C(=O)OC(C)(C)C)C(F)(F)F)cc1 | | InChi: | InChI=1S/C22H24F3NO4/c1-14(27)26(5)17-8-10-18(11-9-17)29-13-15-6-7-16(22(23,24)25)12-19(15)20(28)30-21(2,3)4/h6-12H,13H2,1-5H3 | | Definition date: | 2015-06-18 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | tert-butyl 2-[[4-[ethanoyl(methyl)amino]phenoxy]methyl]-5-(trifluoromethyl)benzoate |
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 | | 4KQ | | Name: | 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid | | Formula: | C27 H25 F3 O6 | | SMILES: | CC(C)(C)OC(=O)c1c(O)c(ccc1COc2ccc(cc2)c3ccc(CC(O)=O)cc3)C(F)(F)F | | InChi: | InChI=1S/C27H25F3O6/c1-26(2,3)36-25(34)23-19(10-13-21(24(23)33)27(28,29)30)15-35-20-11-8-18(9-12-20)17-6-4-16(5-7-17)14-22(31)32/h4-13,33H,14-15H2,1-3H3,(H,31,32) | | Definition date: | 2015-06-18 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 2-[4-[4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxidanyl-4-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]ethanoic acid |
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 | | 4L8 | | Name: | (2R)-2-(aminomethyl)-4-methylpentanoic acid | | Formula: | C7 H15 N O2 | | SMILES: | C(C(CN)C(O)=O)C(C)C | | InChi: | InChI=1S/C7H15NO2/c1-5(2)3-6(4-8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m1/s1 | | Definition date: | 2015-04-08 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | (2R)-2-(aminomethyl)-4-methylpentanoic acid |
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 | | DF5 | | Name: | 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium | | Formula: | C17 H15 N2 O4 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)C(=O)[n+]2cccc3c2ccc(c3)OC | | InChi: | InChI=1S/C17H15N2O4S/c1-23-14-6-9-16-13(11-14)3-2-10-19(16)17(20)12-4-7-15(8-5-12)24(18,21)22/h2-11H,1H3,(H2,18,21,22)/q+1 | | Definition date: | 2015-03-27 | | Last modified: | 2015-08-21 | | Release date: | 2015-08-26 | | Identifier: | 6-methoxy-1-(4-sulfamoylbenzoyl)quinolinium |
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 | | MAD | | Name: | 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE | | Formula: | C11 H16 N5 O7 P | | SMILES: | P(O)(=O)(OCC1OC(C(C1O)O)n2cnc3C(=N)N(C)C=Nc23)O | | InChi: | InChI=1S/C11H16N5O7P/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11-12,17-18H,2H2,1H3,(H2,19,20,21)/b12-9-/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2002-08-28 | | Last modified: | 2015-08-19 | | Identifier: | 1-methyladenosine 5'-(dihydrogen phosphate) |
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 | | NCU | | Name: | [(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate | | Formula: | C12 H19 N4 O8 P | | SMILES: | O=C1N=C(N)C(=CN1C3OC2(C(O)C3ON(C)C2)COP(=O)(O)O)C | | InChi: | InChI=1S/C12H19N4O8P/c1-6-3-16(11(18)14-9(6)13)10-7-8(17)12(23-10,4-15(2)24-7)5-22-25(19,20)21/h3,7-8,10,17H,4-5H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8+,10-,12-/m1/s1 | | Definition date: | 2014-08-05 | | Last modified: | 2015-08-14 | | Release date: | 2015-08-19 | | Identifier: | [(1R,5R,7R,8S)-7-(4-amino-5-methyl-2-oxopyrimidin-1(2H)-yl)-8-hydroxy-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]oct-5-yl]methyl dihydrogen phosphate |
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