| 3R4 | Name: | 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid | Formula: | C9 H4 Cl F O2 S | SMILES: | O=C(O)c2sc1cc(F)ccc1c2Cl | InChi: | InChI=1S/C9H4ClFO2S/c10-7-5-2-1-4(11)3-6(5)14-8(7)9(12)13/h1-3H,(H,12,13) | Definition date: | 2014-10-13 | Last modified: | 2015-05-01 | Release date: | 2015-05-06 | Identifier: | 3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid |
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| 3R6 | Name: | 2-hydroxy-5-(methylsulfanyl)benzoic acid | Formula: | C8 H8 O3 S | SMILES: | O=C(O)c1cc(SC)ccc1O | InChi: | InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) | Definition date: | 2014-10-13 | Last modified: | 2015-05-01 | Release date: | 2015-05-06 | Identifier: | 2-hydroxy-5-(methylsulfanyl)benzoic acid |
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| X00 | Name: | {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) | Formula: | C44 H58 N4 O3 S2 Si2 | SMILES: | O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6 | InChi: | InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3 | Definition date: | 2013-09-17 | Last modified: | 2015-03-13 | Release date: | 2015-03-18 | Identifier: | {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone) |
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| DXO | Name: | 2-(2,6-DIMETHYLPHENYL)-4-(METHYLSULFANYL)-6-(PIPERAZIN-1-YL)-1,3,5-TRIAZINE | Formula: | C16 H21 N5 S | SMILES: | n1c(SC)nc(nc1N2CCNCC2)c3c(cccc3C)C | InChi: | InChI=1S/C16H21N5S/c1-11-5-4-6-12(2)13(11)14-18-15(20-16(19-14)22-3)21-9-7-17-8-10-21/h4-6,17H,7-10H2,1-3H3 | Definition date: | 2014-07-02 | Last modified: | 2015-02-27 | Release date: | 2015-03-04 | Identifier: | 2-(2,6-dimethylphenyl)-4-(methylsulfanyl)-6-(piperazin-1-yl)-1,3,5-triazine |
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| 3Z4 | Name: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one | Formula: | C32 H27 N5 O2 S | SMILES: | O=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C | InChi: | InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35) | Definition date: | 2014-12-11 | Last modified: | 2015-01-23 | Release date: | 2015-01-28 | Identifier: | 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one |
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| WF4 | Name: | 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid | Formula: | C12 H8 F3 N O2 S | SMILES: | FC(F)(F)c2ccc(c1nc(c(s1)C(=O)O)C)cc2 | InChi: | InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18) | Definition date: | 2014-09-24 | Last modified: | 2015-01-16 | Release date: | 2015-01-21 | Identifier: | 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid |
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| WEF | Name: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine | Formula: | C21 H17 F3 N2 O4 S | SMILES: | O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)Cc3ccc(O)cc3 | InChi: | InChI=1S/C21H17F3N2O4S/c1-11-17(31-19(25-11)13-4-6-14(7-5-13)21(22,23)24)18(28)26-16(20(29)30)10-12-2-8-15(27)9-3-12/h2-9,16,27H,10H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1 | Definition date: | 2014-09-25 | Last modified: | 2015-01-16 | Release date: | 2015-01-21 | Identifier: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine |
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| EG6 | Name: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine | Formula: | C15 H13 F3 N2 O4 S | SMILES: | O=C(O)C(NC(=O)c1sc(nc1C)c2ccc(cc2)C(F)(F)F)CO | InChi: | InChI=1S/C15H13F3N2O4S/c1-7-11(12(22)20-10(6-21)14(23)24)25-13(19-7)8-2-4-9(5-3-8)15(16,17)18/h2-5,10,21H,6H2,1H3,(H,20,22)(H,23,24) | Definition date: | 2014-09-22 | Last modified: | 2015-01-16 | Release date: | 2015-01-21 | Identifier: | N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine |
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| SVB | Name: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide | Formula: | C17 H17 Cl3 N4 O2 S2 | SMILES: | O=C(NN1CCN(C)CC1)CN2C(=O)C(SC2=S)=Cc3c(Cl)ccc(Cl)c3Cl | InChi: | InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8- | Definition date: | 2014-04-09 | Last modified: | 2014-11-14 | Release date: | 2014-11-19 | Identifier: | N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide |
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| 6FC | Name: | 2'-trifluoromethylthio-2'-deoxycytidine | Formula: | C10 H15 F3 N3 O7 P S | SMILES: | FC(F)(F)SC2C(O)C(OC2N1C(=O)N=C(N)C=C1)COP(O)(O)O | InChi: | InChI=1S/C10H15F3N3O7PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,19-21,24H,3H2,(H2,14,15,18)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2013-11-20 | Last modified: | 2014-11-14 | Release date: | 2014-11-19 | Identifier: | 2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)cytidine |
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| 6FU | Name: | 2'-trifluoromethylthio-2'-deoxyuridine | Formula: | C10 H14 F3 N2 O8 P S | SMILES: | FC(F)(F)SC2C(O)C(OC2N1C(=O)NC(=O)C=C1)COP(O)(O)O | InChi: | InChI=1S/C10H14F3N2O8PS/c11-10(12,13)25-7-6(17)4(3-22-24(19,20)21)23-8(7)15-2-1-5(16)14-9(15)18/h1-2,4,6-8,17,19-21,24H,3H2,(H,14,16,18)/t4-,6-,7-,8-/m1/s1 | Definition date: | 2013-11-20 | Last modified: | 2014-11-14 | Release date: | 2014-11-19 | Identifier: | 2'-thio-2'-S-(trifluoromethyl)-5'-O-(trihydroxy-lambda~5~-phosphanyl)uridine |
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| 39U | Name: | 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one | Formula: | C9 H13 N3 O S | SMILES: | O=C1NCC(Cc2nc(sc12)N)(C)C | InChi: | InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13) | Definition date: | 2014-07-11 | Last modified: | 2014-10-24 | Release date: | 2014-10-29 | Identifier: | 2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one |
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| CGV | Name: | S-[(R)-carboxy(hydroxy)methyl]-L-cysteine | Formula: | C5 H9 N O5 S | SMILES: | O=C(O)C(O)SCC(C(=O)O)N | InChi: | InChI=1S/C5H9NO5S/c6-2(3(7)8)1-12-5(11)4(9)10/h2,5,11H,1,6H2,(H,7,8)(H,9,10)/t2-,5+/m0/s1 | Definition date: | 2014-01-22 | Last modified: | 2014-10-10 | Release date: | 2014-10-15 | Identifier: | S-[(R)-carboxy(hydroxy)methyl]-L-cysteine |
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| ZW3 | Name: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide | Formula: | C13 H10 N4 O3 S | SMILES: | O=C1C(SC(=O)N1)=Cc3ccc2nc(NC(=O)C)cn2c3 | InChi: | InChI=1S/C13H10N4O3S/c1-7(18)14-10-6-17-5-8(2-3-11(17)15-10)4-9-12(19)16-13(20)21-9/h2-6H,1H3,(H,14,18)(H,16,19,20)/b9-4- | Definition date: | 2011-07-28 | Last modified: | 2014-09-05 | Identifier: | N-{6-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]imidazo[1,2-a]pyridin-2-yl}acetamide |
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| T3C | Name: | 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile | Formula: | C21 H24 N8 S | SMILES: | N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2)c3)c4sc(nc4C)NC | InChi: | InChI=1S/C21H24N8S/c1-14-19(30-21(23-2)26-14)18-15(12-22)13-25-20(28-18)27-16-5-3-6-17(11-16)29-9-4-7-24-8-10-29/h3,5-6,11,13,24H,4,7-10H2,1-2H3,(H,23,26)(H,25,27,28) | Definition date: | 2012-10-02 | Last modified: | 2014-09-05 | Release date: | 2013-04-17 | Identifier: | 2-{[3-(1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile |
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| T3E | Name: | 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide | Formula: | C16 H15 N7 O2 S2 | SMILES: | O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC | InChi: | InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23) | Definition date: | 2012-10-02 | Last modified: | 2014-09-05 | Release date: | 2013-01-04 | Identifier: | 3-({5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide |
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| TLH | Name: | (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one | Formula: | C12 H11 F3 O3 S | SMILES: | FC(F)(F)C(=O)C=1C(=O)SC(/C=C(/C=C)C)(C=1O)C | InChi: | InChI=1S/C12H11F3O3S/c1-4-6(2)5-11(3)8(16)7(10(18)19-11)9(17)12(13,14)15/h4-5,16H,1H2,2-3H3/b6-5+/t11-/m1/s1 | Definition date: | 2013-09-19 | Last modified: | 2014-09-05 | Release date: | 2013-10-09 | Identifier: | (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-(trifluoroacetyl)thiophen-2(5H)-one |
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| T6Q | Name: | 2-[[3-(4-ethanoyl-1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile | Formula: | C23 H26 N8 O S | SMILES: | O=C(N4CCCN(c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC)CC4)C | InChi: | InChI=1S/C23H26N8OS/c1-15-21(33-23(25-3)27-15)20-17(13-24)14-26-22(29-20)28-18-6-4-7-19(12-18)31-9-5-8-30(10-11-31)16(2)32/h4,6-7,12,14H,5,8-11H2,1-3H3,(H,25,27)(H,26,28,29) | Definition date: | 2012-10-02 | Last modified: | 2014-09-05 | Release date: | 2013-01-04 | Identifier: | 2-{[3-(4-acetyl-1,4-diazepan-1-yl)phenyl]amino}-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile |
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| TMV | Name: | THIAMINE-PHOSPHOVANADATE | Formula: | C12 H21 N4 O8 P S V | SMILES: | O=P(O[V](O)(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)N | InChi: | InChI=1S/C12H17N4O4PS.4H2O.V/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13 | Definition date: | 2013-06-05 | Last modified: | 2014-09-05 | Release date: | 2013-07-17 | Identifier: | For multi-component charged structures, a total zero charge is required! |
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| VAB | Name: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid | Formula: | C14 H14 N2 O3 S2 | SMILES: | O=C(O)CCC(=O)Nc1ccc2nc(SC/C=C)sc2c1 | InChi: | InChI=1S/C14H14N2O3S2/c1-2-7-20-14-16-10-4-3-9(8-11(10)21-14)15-12(17)5-6-13(18)19/h2-4,8H,1,5-7H2,(H,15,17)(H,18,19) | Definition date: | 2012-02-15 | Last modified: | 2014-09-05 | Identifier: | 4-oxo-4-{[2-(prop-2-en-1-ylsulfanyl)-1,3-benzothiazol-6-yl]amino}butanoic acid |
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| T9N | Name: | 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile | Formula: | C16 H14 N6 O S | SMILES: | N#Cc1c(nc(nc1)Nc2cccc(O)c2)c3sc(nc3C)NC | InChi: | InChI=1S/C16H14N6OS/c1-9-14(24-16(18-2)20-9)13-10(7-17)8-19-15(22-13)21-11-4-3-5-12(23)6-11/h3-6,8,23H,1-2H3,(H,18,20)(H,19,21,22) | Definition date: | 2012-10-02 | Last modified: | 2014-09-05 | Release date: | 2013-01-04 | Identifier: | 2-[(3-hydroxyphenyl)amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile |
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| AWF | Name: | 2-(5-(6-amino-5-((R)-1-(5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl)ethoxy)pyridin-3-yl)-4-methylthiazol-2-yl)propan-2-ol | Formula: | C22 H23 F N6 O2 S | SMILES: | Fc2cc(c(n1nccn1)cc2)C(Oc4cc(c3sc(nc3C)C(O)(C)C)cnc4N)C | InChi: | InChI=1S/C22H23FN6O2S/c1-12-19(32-21(28-12)22(3,4)30)14-9-18(20(24)25-11-14)31-13(2)16-10-15(23)5-6-17(16)29-26-7-8-27-29/h5-11,13,30H,1-4H3,(H2,24,25)/t13-/m1/s1 | Definition date: | 2013-10-28 | Last modified: | 2014-09-05 | Release date: | 2014-01-29 | Identifier: | 2-[5-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-4-methyl-1,3-thiazol-2-yl]propan-2-ol |
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| PGZ | Name: | METHYL 2-O-[(S)-(BENZYLOXY)(HYDROXY)PHOSPHORYL]-3-DEOXY-3-{[(4-METHYLPHENYL)CARBONYL]AMINO}-1-THIO-BETA-D-GALACTOPYRANOSIDE | Formula: | C22 H28 N O8 P S | SMILES: | O=P(OC2C(NC(=O)c1ccc(cc1)C)C(O)C(OC2SC)CO)(OCc3ccccc3)O | InChi: | InChI=1S/C22H28NO8PS/c1-14-8-10-16(11-9-14)21(26)23-18-19(25)17(12-24)30-22(33-2)20(18)31-32(27,28)29-13-15-6-4-3-5-7-15/h3-11,17-20,22,24-25H,12-13H2,1-2H3,(H,23,26)(H,27,28)/t17-,18+,19+,20-,22+/m1/s1 | Definition date: | 2011-08-10 | Last modified: | 2014-09-05 | Identifier: | methyl 2-O-[(S)-(benzyloxy)(hydroxy)phosphoryl]-3-deoxy-3-[(4-methylbenzoyl)amino]-1-thio-beta-D-galactopyranoside |
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| 7RD | Name: | (R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE | Formula: | C14 H19 N3 O2 S | SMILES: | O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C | InChi: | InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1 | Definition date: | 2013-09-19 | Last modified: | 2014-09-05 | Release date: | 2013-10-09 | Identifier: | (5R)-3-(4-azidobutyl)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one |
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| 1GZ | Name: | methylthioacryloyl-CoA | Formula: | C25 H40 N7 O17 P3 S2 | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=CSC | InChi: | InChI=1S/C25H40N7O17P3S2/c1-25(2,20(36)23(37)28-6-4-15(33)27-7-9-54-16(34)5-8-53-3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32/h5,8,12-14,18-20,24,35-36H,4,6-7,9-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/b8-5+/t14-,18-,19-,20+,24-/m1/s1 | Definition date: | 2013-02-01 | Last modified: | 2014-09-05 | Release date: | 2013-06-05 | Identifier: | S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (2E)-3-(methylsulfanyl)prop-2-enethioate (non-preferred name) |
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