| O05 | Name: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid | Formula: | C15 H26 N7 O9 P2 | SMILES: | Nc1nc(nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4 | InChi: | InChI=1S/C15H25N7O9P2/c16-12-9-13(20-15(19-12)21-3-1-17-2-4-21)22(6-18-9)14-11(24)10(23)8(31-14)5-30-33(28,29)7-32(25,26)27/h6,8,10-11,14,17,23-24H,1-5,7H2,(H,28,29)(H2,16,19,20)(H2,25,26,27)/p+1/t8-,10-,11-,14-/m1/s1 | Definition date: | 2020-01-13 | Last modified: | 2020-02-14 | Release date: | 2020-02-19 | Identifier: | [[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid |
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| 2WE | Name: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide | Formula: | C14 H14 N4 O3 S | SMILES: | COc1nc(sc1C(N)=O)c2ccnc(NC(=O)C3CC3)c2 | InChi: | InChI=1S/C14H14N4O3S/c1-21-13-10(11(15)19)22-14(18-13)8-4-5-16-9(6-8)17-12(20)7-2-3-7/h4-7H,2-3H2,1H3,(H2,15,19)(H,16,17,20) | Definition date: | 2014-03-11 | Last modified: | 2020-02-13 | Release date: | 2015-04-08 | Identifier: | 2-[2-(cyclopropylcarbonylamino)pyridin-4-yl]-4-methoxy-1,3-thiazole-5-carboxamide |
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| STT | Name: | 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid | Formula: | C27 H20 F N3 O5 S3 | SMILES: | O[S](=O)(=O)CCN1C(=S)SC(=Cc2cn(nc2c3ccc(Oc4ccccc4F)cc3)c5ccccc5)C1=O | InChi: | InChI=1S/C27H20FN3O5S3/c28-22-8-4-5-9-23(22)36-21-12-10-18(11-13-21)25-19(17-31(29-25)20-6-2-1-3-7-20)16-24-26(32)30(27(37)38-24)14-15-39(33,34)35/h1-13,16-17H,14-15H2,(H,33,34,35)/b24-16+ | Definition date: | 2008-11-17 | Last modified: | 2020-02-13 | Identifier: | 2-[(5~{E})-5-[[3-[4-(2-fluoranylphenoxy)phenyl]-1-phenyl-pyrazol-4-yl]methylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid |
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| CZ6 | Name: | 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid | Formula: | C16 H25 B N4 O6 S | SMILES: | C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C)C(O)=O)c2csc(N)n2)O1 | InChi: | InChI=1S/C16H25BN4O6S/c1-9-6-15(2,3)26-17(25-9)8-19-12(22)11(10-7-28-14(18)20-10)21-27-16(4,5)13(23)24/h7,9H,6,8H2,1-5H3,(H2,18,20)(H,19,22)(H,23,24)/b21-11-/t9-/m0/s1 | Definition date: | 2010-04-20 | Last modified: | 2020-02-13 | Identifier: | 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid |
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| PXK | Name: | 6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole | Formula: | C12 H14 N2 S | SMILES: | CC(C)(C)C#CCc1c[nH]c2ncsc12 | InChi: | InChI=1S/C12H14N2S/c1-12(2,3)6-4-5-9-7-13-11-10(9)15-8-14-11/h7-8,13H,5H2,1-3H3 | Definition date: | 2010-12-16 | Last modified: | 2020-02-13 | Identifier: | 6-(4,4-dimethylpent-2-ynyl)-4~{H}-pyrrolo[2,3-d][1,3]thiazole |
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| 2PK | Name: | (5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one | Formula: | C10 H8 N2 O2 S | SMILES: | Oc1ccc(cc1)C=C2SC(=N)NC2=O | InChi: | InChI=1S/C10H8N2O2S/c11-10-12-9(14)8(15-10)5-6-1-3-7(13)4-2-6/h1-5,13H,(H2,11,12,14)/b8-5+ | Definition date: | 2013-12-24 | Last modified: | 2020-02-12 | Release date: | 2014-01-08 | Identifier: | (5~{E})-2-azanylidene-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one |
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| 2PV | Name: | (5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one | Formula: | C10 H9 N3 O S | SMILES: | Nc1ccc(cc1)C=C2SC(=N)NC2=O | InChi: | InChI=1S/C10H9N3OS/c11-7-3-1-6(2-4-7)5-8-9(14)13-10(12)15-8/h1-5H,11H2,(H2,12,13,14)/b8-5+ | Definition date: | 2013-12-24 | Last modified: | 2020-02-12 | Release date: | 2014-01-08 | Identifier: | (5~{E})-5-[(4-aminophenyl)methylidene]-2-azanylidene-1,3-thiazolidin-4-one |
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| 2PW | Name: | (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one | Formula: | C14 H15 N O2 S2 | SMILES: | CC[CH](C)N1C(=S)SC(=Cc2ccc(O)cc2)C1=O | InChi: | InChI=1S/C14H15NO2S2/c1-3-9(2)15-13(17)12(19-14(15)18)8-10-4-6-11(16)7-5-10/h4-9,16H,3H2,1-2H3/b12-8+/t9-/m1/s1 | Definition date: | 2013-12-24 | Last modified: | 2020-02-12 | Release date: | 2014-01-08 | Identifier: | (5~{E})-3-[(2~{R})-butan-2-yl]-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one |
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| 2Q0 | Name: | (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one | Formula: | C14 H15 N O2 S2 | SMILES: | CC(C)CN1C(=S)SC(=Cc2ccc(O)cc2)C1=O | InChi: | InChI=1S/C14H15NO2S2/c1-9(2)8-15-13(17)12(19-14(15)18)7-10-3-5-11(16)6-4-10/h3-7,9,16H,8H2,1-2H3/b12-7- | Definition date: | 2013-12-29 | Last modified: | 2020-02-12 | Release date: | 2014-01-15 | Identifier: | (5~{Z})-5-[(4-hydroxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one |
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| 1FJ | Name: | ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide | Formula: | C17 H13 N3 O2 S3 | SMILES: | Cc1cccc(NC(=O)C2=C3NC(=O)c4sccc4N3C(=S)S2)c1C | InChi: | InChI=1S/C17H13N3O2S3/c1-8-4-3-5-10(9(8)2)18-16(22)13-14-19-15(21)12-11(6-7-24-12)20(14)17(23)25-13/h3-7H,1-2H3,(H,18,22)(H,19,21) | Definition date: | 2013-01-16 | Last modified: | 2020-02-12 | Release date: | 2013-09-11 | Identifier: | ~{N}-(2,3-dimethylphenyl)-7-oxidanylidene-12-sulfanylidene-5,11-dithia-1,8-diazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),3,9-triene-10-carboxamide |
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| 2RY | Name: | 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone | Formula: | C22 H21 F3 N4 O S | SMILES: | FC(F)(F)c1ccccc1CC(=O)N2CCN(CC2)c3ncnc4sc5CCCc5c34 | InChi: | InChI=1S/C22H21F3N4OS/c23-22(24,25)16-6-2-1-4-14(16)12-18(30)28-8-10-29(11-9-28)20-19-15-5-3-7-17(15)31-21(19)27-13-26-20/h1-2,4,6,13H,3,5,7-12H2 | Definition date: | 2014-01-15 | Last modified: | 2020-02-12 | Release date: | 2014-07-02 | Identifier: | 1-[4-(7-thia-9,11-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone |
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| 0F2 | Name: | 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol | Formula: | C24 H30 N4 O3 S | SMILES: | CCC(O)(CC)c1cc2[nH]c(cc2c(OCCN3CCOCC3)c1)c4n[nH]c5ccsc45 | InChi: | InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27) | Definition date: | 2011-12-30 | Last modified: | 2020-02-12 | Identifier: | 3-[4-(2-morpholin-4-ylethoxy)-2-(1~{H}-thieno[3,2-c]pyrazol-3-yl)-1~{H}-indol-6-yl]pentan-3-ol |
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| 0F5 | Name: | (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione | Formula: | C20 H21 N5 O2 S | SMILES: | N[CH]1CC[CH](CC1)Nc2cncc(n2)c3cccc(C=C4SC(=O)NC4=O)c3 | InChi: | InChI=1S/C20H21N5O2S/c21-14-4-6-15(7-5-14)23-18-11-22-10-16(24-18)13-3-1-2-12(8-13)9-17-19(26)25-20(27)28-17/h1-3,8-11,14-15H,4-7,21H2,(H,23,24)(H,25,26,27)/b17-9-/t14-,15- | Definition date: | 2012-01-04 | Last modified: | 2020-02-12 | Identifier: | (5~{Z})-5-[[3-[6-[(4-azanylcyclohexyl)amino]pyrazin-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione |
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| NXL | Name: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide | Formula: | C7 H13 N3 O6 S | SMILES: | O=CN1C(C(N)=O)CCC(C1)NOS(=O)(O)=O | InChi: | InChI=1S/C7H13N3O6S/c8-7(12)6-2-1-5(3-10(6)4-11)9-16-17(13,14)15/h4-6,9H,1-3H2,(H2,8,12)(H,13,14,15)/t5-,6+/m1/s1 | Synonyms: | avibactam, bound form | Definition date: | 2012-01-25 | Last modified: | 2020-02-12 | Identifier: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide |
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| L4M | Name: | 4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid | Formula: | C15 H18 O4 | SMILES: | C1(CCCC1CC(O)=O)Cc2ccc(cc2)C(O)=O | InChi: | InChI=1S/C15H18O4/c16-14(17)9-13-3-1-2-12(13)8-10-4-6-11(7-5-10)15(18)19/h4-7,12-13H,1-3,8-9H2,(H,16,17)(H,18,19)/t12-,13-/m0/s1 | Definition date: | 2019-02-06 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | 4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}benzoic acid |
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| L4S | Name: | 2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine | Formula: | C25 H29 N7 O6 | SMILES: | C(=O)(Nc3nnn(CC2C(CC(N1C=CC(N)=NC1=O)O2)O)c3)CC5CCCC5C(c4ccccc4O)=O | InChi: | InChI=1S/C25H29N7O6/c26-20-8-9-32(25(37)27-20)23-11-18(34)19(38-23)12-31-13-21(29-30-31)28-22(35)10-14-4-3-6-15(14)24(36)16-5-1-2-7-17(16)33/h1-2,5,7-9,13-15,18-19,23,33-34H,3-4,6,10-12H2,(H,28,35)(H2,26,27,37)/t14-,15+,18-,19+,23+/m0/s1 | Definition date: | 2019-02-06 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | 2',5'-dideoxy-5'-[4-({[(1S,2R)-2-(2-hydroxybenzene-1-carbonyl)cyclopentyl]acetyl}amino)-1H-1,2,3-triazol-1-yl]cytidine |
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| L5A | Name: | (4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid | Formula: | C16 H20 O4 | SMILES: | C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O | InChi: | InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m0/s1 | Definition date: | 2019-02-06 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | (4-{[(1S,2S)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid |
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| L5J | Name: | (4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid | Formula: | C16 H20 O4 | SMILES: | C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O | InChi: | InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1 | Definition date: | 2019-02-06 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | (4-{[(1R,2R)-2-(carboxymethyl)cyclopentyl]methyl}phenyl)acetic acid |
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| L67 | Name: | {(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid | Formula: | C16 H18 O5 | SMILES: | C2C(C(c1ccc(cc1)CC(=O)O)=O)C(CC2)CC(=O)O | InChi: | InChI=1S/C16H18O5/c17-14(18)8-10-4-6-11(7-5-10)16(21)13-3-1-2-12(13)9-15(19)20/h4-7,12-13H,1-3,8-9H2,(H,17,18)(H,19,20) | Definition date: | 2019-02-06 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | {(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetic acid |
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| L6J | Name: | [(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid | Formula: | C16 H18 O6 | SMILES: | C2(C(c1c(cccc1)OC)=O)CCCC2C(C(=O)O)C(=O)O | InChi: | InChI=1S/C16H18O6/c1-22-12-8-3-2-5-11(12)14(17)10-7-4-6-9(10)13(15(18)19)16(20)21/h2-3,5,8-10,13H,4,6-7H2,1H3,(H,18,19)(H,20,21)/t9?,10-/m1/s1 | Definition date: | 2019-02-07 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | [(1R,2R)-2-(2-methoxybenzene-1-carbonyl)cyclopentyl]propanedioic acid |
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| L6M | Name: | 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine | Formula: | C30 H37 N5 O10 | SMILES: | C(CC(C(=O)O)NC(CC2C(C(c1ccc(CC(=O)O)cc1)=O)CCC2)=O)C(NCC4C(CC(N3C=CC(=NC3=O)N)O4)O)=O | InChi: | InChI=1S/C30H37N5O10/c31-23-10-11-35(30(44)34-23)26-14-21(36)22(45-26)15-32-24(37)9-8-20(29(42)43)33-25(38)13-18-2-1-3-19(18)28(41)17-6-4-16(5-7-17)12-27(39)40/h4-7,10-11,18-22,26,36H,1-3,8-9,12-15H2,(H,32,37)(H,33,38)(H,39,40)(H,42,43)(H2,31,34,44)/t18-,19+,20-,21-,22+,26+/m0/s1 | Definition date: | 2019-02-07 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | 5'-{[N-({(1S,2R)-2-[4-(carboxymethyl)benzene-1-carbonyl]cyclopentyl}acetyl)-L-gamma-glutamyl]amino}-2',5'-dideoxycytidine |
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| L6V | Name: | N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide | Formula: | C19 H20 N2 O3 S2 | SMILES: | c1cc(ccc1CS(NC(C2(CCCCC2)c3ccsc3)=O)(=O)=O)C#N | InChi: | InChI=1S/C19H20N2O3S2/c20-12-15-4-6-16(7-5-15)14-26(23,24)21-18(22)19(9-2-1-3-10-19)17-8-11-25-13-17/h4-8,11,13H,1-3,9-10,14H2,(H,21,22) | Definition date: | 2019-02-07 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | N-{[(4-cyanophenyl)methyl]sulfonyl}-1-(thiophen-3-yl)cyclohexane-1-carboxamide |
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| L7D | Name: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol | Formula: | C20 H17 F7 O3 S | SMILES: | c3c(ccc(S(C1(CCCC1)c2ccc(cc2)C(O)(C(F)(F)F)C(F)(F)F)(=O)=O)c3)F | InChi: | InChI=1S/C20H17F7O3S/c21-15-7-9-16(10-8-15)31(29,30)17(11-1-2-12-17)13-3-5-14(6-4-13)18(28,19(22,23)24)20(25,26)27/h3-10,28H,1-2,11-12H2 | Definition date: | 2019-02-08 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | 1,1,1,3,3,3-hexafluoro-2-(4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}phenyl)propan-2-ol |
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| J4B | Name: | ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide | Formula: | C18 H18 F2 N2 O4 | SMILES: | CCc1c(C)c(O)ccc1C(=O)NNC(=O)[CH](O)c2cc(F)cc(F)c2 | InChi: | InChI=1S/C18H18F2N2O4/c1-3-13-9(2)15(23)5-4-14(13)17(25)21-22-18(26)16(24)10-6-11(19)8-12(20)7-10/h4-8,16,23-24H,3H2,1-2H3,(H,21,25)(H,22,26)/t16-/m0/s1 | Definition date: | 2019-01-23 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | ~{N}'-[(2~{S})-2-[3,5-bis(fluoranyl)phenyl]-2-oxidanyl-ethanoyl]-2-ethyl-3-methyl-4-oxidanyl-benzohydrazide |
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| J4T | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate | Formula: | C20 H29 N6 O9 P | SMILES: | CC1(C)C=C(Cn2cc(nn2)[CH]3[CH](O)[CH](CO[P](O)(O)=O)O[CH]3N4C=CC(=O)NC4=O)C(C)(C)N1O | InChi: | InChI=1S/C20H29N6O9P/c1-19(2)7-11(20(3,4)26(19)30)8-24-9-12(22-23-24)15-16(28)13(10-34-36(31,32)33)35-17(15)25-6-5-14(27)21-18(25)29/h5-7,9,13,15-17,28,30H,8,10H2,1-4H3,(H,21,27,29)(H2,31,32,33)/t13-,15-,16-,17-/m1/s1 | Definition date: | 2019-01-25 | Last modified: | 2020-02-07 | Release date: | 2020-02-12 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-4-[1-[(2,2,5,5-tetramethyl-1-oxidanyl-pyrrol-3-yl)methyl]-1,2,3-triazol-4-yl]oxolan-2-yl]methyl dihydrogen phosphate |
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