 | | G7T | | Name: | ~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide | | Formula: | C26 H24 F4 N6 O2 | | SMILES: | CC(C)n1nc(c2ccc(NC(=O)CCC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2C)c4c(N)ncnc14 | | InChi: | InChI=1S/C26H24F4N6O2/c1-13(2)36-25-22(24(31)32-12-33-25)23(35-36)17-6-5-16(10-14(17)3)34-21(38)9-8-20(37)15-4-7-19(27)18(11-15)26(28,29)30/h4-7,10-13H,8-9H2,1-3H3,(H,34,38)(H2,31,32,33) | | Definition date: | 2018-09-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | ~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)-3-methyl-phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-butanamide |
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 | | G7W | | Name: | (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide | | Formula: | C25 H20 F4 N6 O2 | | SMILES: | CC(C)n1nc(c2ccc(NC(=O)C=CC(=O)c3ccc(F)c(c3)C(F)(F)F)cc2)c4c(N)ncnc14 | | InChi: | InChI=1S/C25H20F4N6O2/c1-13(2)35-24-21(23(30)31-12-32-24)22(34-35)14-3-6-16(7-4-14)33-20(37)10-9-19(36)15-5-8-18(26)17(11-15)25(27,28)29/h3-13H,1-2H3,(H,33,37)(H2,30,31,32)/b10-9+ | | Definition date: | 2018-09-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (~{E})-~{N}-[4-(4-azanyl-1-propan-2-yl-pyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-4-oxidanylidene-but-2-enamide |
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 | | CF8 | | Name: | (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid | | Formula: | C20 H16 O2 S | | SMILES: | OC(=O)C(S)=Cc1ccccc1Cc2ccc3ccccc3c2 | | InChi: | InChI=1S/C20H16O2S/c21-20(22)19(23)13-18-8-4-3-7-17(18)12-14-9-10-15-5-1-2-6-16(15)11-14/h1-11,13,23H,12H2,(H,21,22)/b19-13- | | Definition date: | 2017-11-24 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (~{Z})-3-[2-(naphthalen-2-ylmethyl)phenyl]-2-sulfanyl-prop-2-enoic acid |
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 | | GKP | | Name: | (2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid | | Formula: | C22 H18 O12 | | SMILES: | c1c(cc(c(c1)O)O)[C@H]=CC(=O)OC(C(=O)O)C(OC([C@H]=[C@H]c2ccc(c(c2)O)O)=O)C(=O)O | | InChi: | InChI=1S/C22H18O12/c23-13-5-1-11(9-15(13)25)3-7-17(27)33-19(21(29)30)20(22(31)32)34-18(28)8-4-12-2-6-14(24)16(26)10-12/h1-10,19-20,23-26H,(H,29,30)(H,31,32)/b7-3+,8-4+/t19-,20-/m1/s1 | | Definition date: | 2018-05-24 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (2R,3R)-2,3-bis{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}butanedioic acid |
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 | | CU7 | | Name: | (2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate | | Formula: | C6 H15 O8 P | | SMILES: | C(C(COP(OCC(CO)O)(O)=O)O)O | | InChi: | InChI=1S/C6H15O8P/c7-1-5(9)3-13-15(11,12)14-4-6(10)2-8/h5-10H,1-4H2,(H,11,12)/t5-,6+ | | Definition date: | 2017-10-02 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (2R)-2,3-dihydroxypropyl (2S)-2,3-dihydroxypropyl hydrogen phosphate |
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 | | CVJ | | Name: | (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide | | Formula: | C20 H23 N3 O2 | | SMILES: | c1cc(ccc1NC(C3C(c2cccnc2)C3)=O)C(NC(CC)=O)C | | InChi: | InChI=1S/C20H23N3O2/c1-3-19(24)22-13(2)14-6-8-16(9-7-14)23-20(25)18-11-17(18)15-5-4-10-21-12-15/h4-10,12-13,17-18H,3,11H2,1-2H3,(H,22,24)(H,23,25)/t13-,17+,18-/m0/s1 | | Definition date: | 2017-10-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (1S,2S)-N-{4-[(1S)-1-(propanoylamino)ethyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide |
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 | | CVP | | Name: | 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide | | Formula: | C26 H30 N6 O2 | | SMILES: | c1(ccc(cc1)CNC(c3ccc(CN2CCNCC2)cc3)=O)NC(=O)NCc4cnccc4 | | InChi: | InChI=1S/C26H30N6O2/c33-25(23-7-3-21(4-8-23)19-32-14-12-27-13-15-32)29-17-20-5-9-24(10-6-20)31-26(34)30-18-22-2-1-11-28-16-22/h1-11,16,27H,12-15,17-19H2,(H,29,33)(H2,30,31,34) | | Definition date: | 2017-10-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 4-[(piperazin-1-yl)methyl]-N-{[4-({[(pyridin-3-yl)methyl]carbamoyl}amino)phenyl]methyl}benzamide |
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 | | F6W | | Name: | 4-(2-phenylethylsulfanyl)benzenesulfonamide | | Formula: | C14 H15 N O2 S2 | | SMILES: | N[S](=O)(=O)c1ccc(SCCc2ccccc2)cc1 | | InChi: | InChI=1S/C14H15NO2S2/c15-19(16,17)14-8-6-13(7-9-14)18-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,15,16,17) | | Definition date: | 2018-06-05 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 4-(2-phenylethylsulfanyl)benzenesulfonamide |
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 | | 9OF | | Name: | 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine | | Formula: | C15 H17 N3 O | | SMILES: | c23c(c1ccc(cc1CC2(C)C)OC)ncnc3N | | InChi: | InChI=1S/C15H17N3O/c1-15(2)7-9-6-10(19-3)4-5-11(9)13-12(15)14(16)18-8-17-13/h4-6,8H,7H2,1-3H3,(H2,16,17,18) | | Definition date: | 2018-06-14 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 8-methoxy-5,5-dimethyl-5,6-dihydrobenzo[h]quinazolin-4-amine |
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 | | 9OL | | Name: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine | | Formula: | C21 H26 N4 | | SMILES: | c14c(ccc(c1)/C(=C)C2CCNCC2)c3c(c(ncn3)N)C(C4)(C)C | | InChi: | InChI=1S/C21H26N4/c1-13(14-6-8-23-9-7-14)15-4-5-17-16(10-15)11-21(2,3)18-19(17)24-12-25-20(18)22/h4-5,10,12,14,23H,1,6-9,11H2,2-3H3,(H2,22,24,25) | | Definition date: | 2018-06-14 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 5,5-dimethyl-8-[1-(piperidin-4-yl)ethenyl]-5,6-dihydrobenzo[h]quinazolin-4-amine |
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 | | S73 | | Name: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol | | Formula: | C19 H20 F3 N3 O4 | | SMILES: | [N+](c1c(CO)ccc(c1)NC3CCN(Cc2ccc(cc2)OC(F)(F)F)C3)([O-])=O | | InChi: | InChI=1S/C19H20F3N3O4/c20-19(21,22)29-17-5-1-13(2-6-17)10-24-8-7-16(11-24)23-15-4-3-14(12-26)18(9-15)25(27)28/h1-6,9,16,23,26H,7-8,10-12H2/t16-/m0/s1 | | Definition date: | 2018-09-11 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (2-nitro-4-{[(3S)-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-yl]amino}phenyl)methanol |
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 | | H94 | | Name: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile | | Formula: | C19 H16 F6 N6 O2 | | SMILES: | c3(C1CCN(CC1)c2cc(C(F)(F)F)c(C#N)cn2)nnc4c3C(C(F)(F)F)(O)CC(N4)=O | | InChi: | InChI=1S/C19H16F6N6O2/c20-18(21,22)11-5-12(27-8-10(11)7-26)31-3-1-9(2-4-31)15-14-16(30-29-15)28-13(32)6-17(14,33)19(23,24)25/h5,8-9,33H,1-4,6H2,(H2,28,29,30,32)/t17-/m1/s1 | | Definition date: | 2018-06-18 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 6-{4-[(4R)-4-hydroxy-6-oxo-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl}-4-(trifluoromethyl)pyridine-3-carbonitrile |
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 | | BY5 | | Name: | (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid | | Formula: | C9 H5 F3 O2 S | | SMILES: | OC(=O)C(S)=Cc1c(F)ccc(F)c1F | | InChi: | InChI=1S/C9H5F3O2S/c10-5-1-2-6(11)8(12)4(5)3-7(15)9(13)14/h1-3,15H,(H,13,14)/b7-3- | | Definition date: | 2017-10-30 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (~{Z})-2-sulfanyl-3-[2,3,6-tris(fluoranyl)phenyl]prop-2-enoic acid |
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 | | C0W | | Name: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid | | Formula: | C11 H8 O2 S2 | | SMILES: | OC(=O)C(S)=Cc1csc2ccccc12 | | InChi: | InChI=1S/C11H8O2S2/c12-11(13)9(14)5-7-6-15-10-4-2-1-3-8(7)10/h1-6,14H,(H,12,13)/b9-5- | | Definition date: | 2017-11-04 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (~{Z})-3-(1-benzothiophen-3-yl)-2-sulfanyl-prop-2-enoic acid |
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 | | C3W | | Name: | 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid | | Formula: | C12 H12 F N O4 | | SMILES: | CN(Cc1ccc(F)cc1)C(=O)CC(=O)C(O)=O | | InChi: | InChI=1S/C12H12FNO4/c1-14(11(16)6-10(15)12(17)18)7-8-2-4-9(13)5-3-8/h2-5H,6-7H2,1H3,(H,17,18) | | Definition date: | 2017-11-10 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 4-[(4-fluorophenyl)methyl-methyl-amino]-2,4-bis(oxidanylidene)butanoic acid |
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 | | HJ4 | | Name: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) | | Formula: | C32 H41 N O2 | | SMILES: | C4(CCC3=C2C(CC1(C(CCC1C2CCC3=C4)(O)C#CC(C)(C)C)C)c5ccc(cc5)N(C)C)=O | | InChi: | InChI=1S/C32H41NO2/c1-30(2,3)17-18-32(35)16-15-28-26-13-9-22-19-24(34)12-14-25(22)29(26)27(20-31(28,32)4)21-7-10-23(11-8-21)33(5)6/h7-8,10-11,19,26-28,35H,9,12-16,20H2,1-6H3/t26-,27+,28-,31-,32+/m0/s1 | | Definition date: | 2018-07-03 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | (8S,11R,13S,14S,17S)-11-[4-(dimethylamino)phenyl]-17-(3,3-dimethylbut-1-yn-1-yl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) |
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 | | HJJ | | Name: | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one | | Formula: | C21 H22 O4 | | SMILES: | c1(c3c(cc2OC(C=Cc12)=O)occ3)OCC=C(/C)CC/C=C(C)C | | InChi: | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ | | Definition date: | 2018-07-05 | | Last modified: | 2018-09-28 | | Release date: | 2018-10-03 | | Identifier: | 4-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g][1]benzopyran-7-one |
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 | | UOA | | Name: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) | | Formula: | C11 H17 N2 O10 P | | SMILES: | COC1C(OC(C1O)(OC)COP(O)(=O)O)N2C(NC(=O)C=C2)=O | | InChi: | InChI=1S/C11H17N2O10P/c1-20-7-8(15)11(21-2,5-22-24(17,18)19)23-9(7)13-4-3-6(14)12-10(13)16/h3-4,7-9,15H,5H2,1-2H3,(H,12,14,16)(H2,17,18,19)/t7-,8+,9-,11-/m1/s1 | | Definition date: | 2018-04-06 | | Last modified: | 2018-09-27 | | Release date: | 2018-08-29 | | Identifier: | [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3-hydroxy-2,4-dimethoxytetrahydrofuran-2-yl]methyl dihydrogen phosphate (non-preferred name) |
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 | | K2Y | | Name: | (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate | | Formula: | C6 H10 O16 P4 | | SMILES: | O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1O[P](O)(O)=O | | InChi: | InChI=1S/C6H10O16P4/c7-23(8,9)19-3-1-4(20-24(10,11)12)6(22-26(16,17)18)2-5(3)21-25(13,14)15/h1-2H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18) | | Definition date: | 2015-07-06 | | Last modified: | 2018-09-26 | | Release date: | 2016-04-13 | | Identifier: | (2,4,5-triphosphonooxyphenyl) dihydrogen phosphate |
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 | | 6YZ | | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid | | Formula: | C11 H20 N5 O18 P5 | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)C[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | | InChi: | InChI=1S/C11H20N5O18P5/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(31-11)1-30-38(26,27)32-35(19,20)4-36(21,22)33-39(28,29)34-37(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H,26,27)(H,28,29)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1 | | Definition date: | 2016-07-27 | | Last modified: | 2018-09-26 | | Release date: | 2017-10-11 | | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]methyl]phosphinic acid |
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 | | 6JZ | | Name: | 3,6,9,12,15-pentaoxaheptadecane | | Formula: | C12 H26 O5 | | SMILES: | CCOCCOCCOCCOCCOCC | | InChi: | InChI=1S/C12H26O5/c1-3-13-5-7-15-9-11-17-12-10-16-8-6-14-4-2/h3-12H2,1-2H3 | | Synonyms: | Part of Jeffamine | | Definition date: | 2009-06-02 | | Last modified: | 2018-09-26 | | Identifier: | 3,6,9,12,15-pentaoxaheptadecane |
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 | | P89 | | Name: | [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate | | Formula: | C19 H31 N2 O6 P | | SMILES: | CCCCCCCCCC(=O)CN=Cc1c(O)c(C)ncc1CO[P](O)(O)=O | | InChi: | InChI=1S/C19H31N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23H,3-10,12,14H2,1-2H3,(H2,24,25,26)/b20-13+ | | Definition date: | 2009-06-08 | | Last modified: | 2018-09-26 | | Identifier: | [6-methyl-5-oxidanyl-4-[(~{E})-2-oxidanylideneundecyliminomethyl]pyridin-3-yl]methyl dihydrogen phosphate |
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 | | 8BA | | Name: | 8-bromo-deoxyadenosine-5'-monophosphate | | Formula: | C10 H12 Br N5 O6 P | | SMILES: | Nc1ncnc2n([CH]3C[CH](O)[CH](CO[P](O)(=O)=O)O3)c(Br)nc12 | | InChi: | InChI=1S/C10H12BrN5O6P/c11-10-15-7-8(12)13-3-14-9(7)16(10)6-1-4(17)5(22-6)2-21-23(18,19)20/h3-6,17H,1-2H2,(H2,12,13,14)(H,18,19,20)/t4-,5+,6+/m0/s1 | | Definition date: | 2013-07-16 | | Last modified: | 2018-09-25 | | Release date: | 2013-07-24 | | Identifier: | (2~{R},3~{S},5~{R})-5-(6-azanyl-8-bromanyl-purin-9-yl)-2-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]oxolan-3-ol |
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 | | UPR | | Name: | 2'-DEOXYURIDINE-5'-ALPHA,BETA-AMINOPHOSPHORANE-TRIPHOSPHATE | | Formula: | C9 H18 N3 O14 P3 | | SMILES: | P(O)(O)(O)(NP(=O)(O)OP(=O)(O)O)OCC1OC(CC1O)N2C(=O)NC(=O)C=C2 | | InChi: | InChI=1S/C9H18N3O14P3/c13-5-3-8(12-2-1-7(14)10-9(12)15)25-6(5)4-24-29(21,22,23)11-27(16,17)26-28(18,19)20/h1-2,5-6,8,13,21-23H,3-4H2,(H,10,14,15)(H2,11,16,17)(H2,18,19,20)/t5-,6+,8+/m0/s1 | | Definition date: | 2003-12-26 | | Last modified: | 2018-09-25 | | Identifier: | 2'-deoxy-5'-O-[(3R)-1,1,1,3-tetrahydroxy-3-oxo-3-(phosphonooxy)-1lambda~5~,3lambda~5~-diphosphazan-1-yl]uridine |
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 | | 5WO | | Name: | ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide | | Formula: | C22 H16 N6 O | | SMILES: | O=C(Nc1ncnc2nc[nH]c12)c3cccc(c3)c4cccc(c4)n5cccc5 | | InChi: | InChI=1S/C22H16N6O/c29-22(27-21-19-20(24-13-23-19)25-14-26-21)17-7-3-5-15(11-17)16-6-4-8-18(12-16)28-9-1-2-10-28/h1-14H,(H2,23,24,25,26,27,29) | | Definition date: | 2015-12-16 | | Last modified: | 2018-09-24 | | Release date: | 2016-01-13 | | Identifier: | ~{N}-(7~{H}-purin-6-yl)-3-(3-pyrrol-1-ylphenyl)benzamide |
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