| WHV | Name: | (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine | Formula: | C8 H14 N2 S | SMILES: | n1c(C)c(C(NC)C)sc1C | InChi: | InChI=1S/C8H14N2S/c1-5(9-4)8-6(2)10-7(3)11-8/h5,9H,1-4H3/t5-/m0/s1 | Definition date: | 2020-10-30 | Last modified: | 2020-11-06 | Release date: | 2020-11-11 | Identifier: | (1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylethan-1-amine |
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| RFT | Name: | butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate | Formula: | C15 H24 N2 O3 S3 | SMILES: | C(C(SC(SCCCC)=S)(C)C)(NCCN1C(CCC1=O)=O)=O | InChi: | InChI=1S/C15H24N2O3S3/c1-4-5-10-22-14(21)23-15(2,3)13(20)16-8-9-17-11(18)6-7-12(17)19/h4-10H2,1-3H3,(H,16,20) | Definition date: | 2020-05-13 | Last modified: | 2020-11-06 | Release date: | 2020-11-11 | Identifier: | butyl 1-{[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino}-2-methyl-1-oxopropan-2-yl carbonotrithioate |
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| EWR | Name: | (2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid | Formula: | C25 H29 N O4 S | SMILES: | CCO[CH](Cc1ccc(OCCn2c(C)ccc2c3ccc(SC)cc3)cc1)C(O)=O | InChi: | InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1 | Definition date: | 2020-02-13 | Last modified: | 2020-11-06 | Release date: | 2020-11-11 | Identifier: | (2~{S})-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid |
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| Q94 | Name: | N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide | Formula: | C12 H16 N8 O2 S2 | SMILES: | c3(N1CCC(C1)Nc2nnc(NC(C)=O)s2)sc(nn3)NC(C)=O | InChi: | InChI=1S/C12H16N8O2S2/c1-6(21)13-9-16-17-11(23-9)15-8-3-4-20(5-8)12-19-18-10(24-12)14-7(2)22/h8H,3-5H2,1-2H3,(H,15,17)(H,13,16,21)(H,14,18,22)/t8-/m1/s1 | Definition date: | 2019-10-04 | Last modified: | 2020-10-02 | Release date: | 2020-10-07 | Identifier: | N-{5-[(3R)-3-{[5-(acetylamino)-1,3,4-thiadiazol-2-yl]amino}pyrrolidin-1-yl]-1,3,4-thiadiazol-2-yl}acetamide |
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| TQ7 | Name: | 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide | Formula: | C19 H16 Br N O S | SMILES: | c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)c3 | InChi: | InChI=1S/C19H16BrNOS/c1-21(19(22)16-12-13-17(20)23-16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3 | Definition date: | 2020-03-26 | Last modified: | 2020-08-28 | Release date: | 2020-09-02 | Identifier: | 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide |
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| DW9 | Name: | 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol | Formula: | C14 H10 N4 O2 S4 | SMILES: | Nc1sc2cc(SSc3cc(O)c4nc(N)sc4c3)cc(O)c2n1 | InChi: | InChI=1S/C14H10N4O2S4/c15-13-17-11-7(19)1-5(3-9(11)21-13)23-24-6-2-8(20)12-10(4-6)22-14(16)18-12/h1-4,19-20H,(H2,15,17)(H2,16,18) | Definition date: | 2019-09-13 | Last modified: | 2020-08-28 | Release date: | 2020-09-02 | Identifier: | 2-azanyl-6-[(2-azanyl-4-oxidanyl-1,3-benzothiazol-6-yl)disulfanyl]-1,3-benzothiazol-4-ol |
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| QBA | Name: | 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid) | Formula: | C29 H28 O10 S2 | SMILES: | O=C(O)CCC(=O)c1cc2c(s1)cc(c(c2)OC)OCCCOc3c(cc4c(c3)sc(C(=O)CCC(O)=O)c4)OC | InChi: | InChI=1S/C29H28O10S2/c1-36-20-10-16-12-26(18(30)4-6-28(32)33)40-24(16)14-22(20)38-8-3-9-39-23-15-25-17(11-21(23)37-2)13-27(41-25)19(31)5-7-29(34)35/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35) | Definition date: | 2019-10-10 | Last modified: | 2020-08-14 | Release date: | 2020-08-19 | Identifier: | 4,4'-{propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid) |
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| CJA | Name: | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one | Formula: | C17 H20 N2 O S3 | SMILES: | c3c2c(c1c(SC)scc1CC2)nc(SCC(C(C)(C)C)=O)n3 | InChi: | InChI=1S/C17H20N2OS3/c1-17(2,3)12(20)9-23-16-18-7-10-5-6-11-8-22-15(21-4)13(11)14(10)19-16/h7-8H,5-6,9H2,1-4H3 | Definition date: | 2017-09-26 | Last modified: | 2020-08-14 | Release date: | 2020-08-19 | Identifier: | 3,3-dimethyl-1-{[9-(methylsulfanyl)-5,6-dihydrothieno[3,4-h]quinazolin-2-yl]sulfanyl}butan-2-one |
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| R74 | Name: | N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide | Formula: | C18 H19 N3 O4 S | SMILES: | O=C(C(CS)NC(Cc2ccc1OCOc1c2)=O)NCc3ccncc3 | InChi: | InChI=1S/C18H19N3O4S/c22-17(8-13-1-2-15-16(7-13)25-11-24-15)21-14(10-26)18(23)20-9-12-3-5-19-6-4-12/h1-7,14,26H,8-11H2,(H,20,23)(H,21,22)/t14-/m0/s1 | Definition date: | 2020-02-04 | Last modified: | 2020-07-31 | Release date: | 2020-08-05 | Identifier: | N~2~-[(2H-1,3-benzodioxol-5-yl)acetyl]-N-[(pyridin-4-yl)methyl]-L-cysteinamide |
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| LWZ | Name: | 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide | Formula: | C6 H10 N4 O S2 | SMILES: | SC(S)CC(=O)NCc1c[nH]nn1 | InChi: | InChI=1S/C6H10N4OS2/c11-5(1-6(12)13)7-2-4-3-8-10-9-4/h3,6,12-13H,1-2H2,(H,7,11)(H,8,9,10) | Definition date: | 2019-09-25 | Last modified: | 2020-07-31 | Release date: | 2020-08-05 | Identifier: | 3,3-bis(sulfanyl)-~{N}-(1~{H}-1,2,3-triazol-4-ylmethyl)propanamide |
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| SZZ | Name: | Sinigrin | Formula: | C10 H17 N O9 S2 | SMILES: | OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 | Definition date: | 2016-11-16 | Last modified: | 2020-07-17 | Release date: | 2017-07-05 | Identifier: | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]
(1~{E})-~{N}-sulfooxybut-3-enimidothioate |
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| YDR | Name: | 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose | Formula: | C12 H22 O10 S | SMILES: | S(CC1OC(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2O)CO | InChi: | InChI=1S/C12H22O10S/c13-1-3-5(14)8(17)10(19)12(22-3)23-2-4-6(15)7(16)9(18)11(20)21-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1 | Definition date: | 2011-02-24 | Last modified: | 2020-07-17 | Identifier: | 6-S-alpha-D-mannopyranosyl-6-thio-alpha-D-mannopyranose |
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| TMR | Name: | 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose | Formula: | C7 H14 O3 S | SMILES: | S(C1C(OC(O)CC1O)C)C | InChi: | InChI=1S/C7H14O3S/c1-4-7(11-2)5(8)3-6(9)10-4/h4-9H,3H2,1-2H3/t4-,5+,6-,7-/m1/s1 | Synonyms: | 2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE | Definition date: | 1999-07-08 | Last modified: | 2020-07-17 | Identifier: | 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose |
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| GLT | Name: | 5-thio-alpha-D-glucopyranose | Formula: | C6 H12 O5 S | SMILES: | OC1C(O)C(SC(O)C1O)CO | InChi: | InChI=1S/C6H12O5S/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1 | Synonyms: | 5-DEOXY-5-THIO-ALPHA-D-GLUCOSE | Definition date: | 1999-07-08 | Last modified: | 2020-07-17 | Identifier: | 5-thio-alpha-D-glucopyranose |
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| LKA | Name: | 5-thio-alpha-D-mannopyranosylamine | Formula: | C6 H13 N O4 S | SMILES: | OC1C(O)C(SC(N)C1O)CO | InChi: | InChI=1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1 | Synonyms: | 5-THIO-A/B-D-MANNOPYRANOSYLAMINE | Definition date: | 2003-10-07 | Last modified: | 2020-07-17 | Identifier: | 5-thio-alpha-D-mannopyranosylamine |
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| MA2 | Name: | 4-S-methyl-4-thio-alpha-D-glucopyranose | Formula: | C7 H14 O5 S | SMILES: | OC1C(SC)C(OC(O)C1O)CO | InChi: | InChI=1S/C7H14O5S/c1-13-6-3(2-8)12-7(11)5(10)4(6)9/h3-11H,2H2,1H3/t3-,4-,5-,6-,7+/m1/s1 | Synonyms: | 4-S-methyl-4-thio-alpha-D-glucose | Definition date: | 1999-07-08 | Last modified: | 2020-07-17 | Identifier: | 4-S-methyl-4-thio-alpha-D-glucopyranose |
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| 7K2 | Name: | [(3S,4R,5R)-4,5-dihydroxypiperidin-3-yl]methyl 1-thio-alpha-D-mannopyranoside | Formula: | C12 H23 N O7 S | SMILES: | OC[CH]1O[CH](SC[CH]2CNC[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O | InChi: | InChI=1S/C12H23NO7S/c14-3-7-9(17)10(18)11(19)12(20-7)21-4-5-1-13-2-6(15)8(5)16/h5-19H,1-4H2/t5-,6-,7-,8-,9-,10+,11+,12-/m1/s1 | Synonyms: | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy
l)oxane-3,4,5-triol | Definition date: | 2016-11-03 | Last modified: | 2020-07-17 | Release date: | 2017-08-09 | Identifier: | (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethy
l)oxane-3,4,5-triol |
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| NDQ | Name: | 2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate | Formula: | C12 H19 N4 O8 P2 S | SMILES: | COc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 | InChi: | InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1 | Definition date: | 2019-11-26 | Last modified: | 2020-07-03 | Release date: | 2020-07-08 | Identifier: | 2-[3-[(4-azanyl-2-methoxy-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate |
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| 94W | Name: | 6-methoxy-1,3-benzothiazol-2-amine | Formula: | C8 H8 N2 O S | SMILES: | n1c2ccc(OC)cc2sc1N | InChi: | InChI=1S/C8H8N2OS/c1-11-5-2-3-6-7(4-5)12-8(9)10-6/h2-4H,1H3,(H2,9,10) | Definition date: | 2014-06-12 | Last modified: | 2020-06-27 | Release date: | 2014-11-05 | Identifier: | 6-methoxy-1,3-benzothiazol-2-amine |
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| G6R | Name: | N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide | Formula: | C34 H42 F2 N4 O6 S2 | SMILES: | c7c(CC(C(CN(CC(C)C)S(c1ccc2c(c1)sc(n2)NC3CC3)(=O)=O)O)NC(CC6C5CC4C6COC4OC5)=O)cc(cc7F)F | InChi: | InChI=1S/C34H42F2N4O6S2/c1-18(2)14-40(48(43,44)24-5-6-28-31(12-24)47-34(39-28)37-23-3-4-23)15-30(41)29(9-19-7-21(35)11-22(36)8-19)38-32(42)13-25-20-10-26-27(25)17-46-33(26)45-16-20/h5-8,11-12,18,20,23,25-27,29-30,33,41H,3-4,9-10,13-17H2,1-2H3,(H,37,39)(H,38,42)/t20-,25+,26-,27+,29+,30-,33+/m1/s1 | Definition date: | 2019-12-31 | Last modified: | 2020-06-26 | Release date: | 2020-07-01 | Identifier: | N-[(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-2-[(3S,3aR,5S,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl]acetamide |
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| SFI | Name: | 2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfanylphenyl)methylidene]inden-1-yl]ethanoic acid | Formula: | C20 H17 F O2 S | SMILES: | O=C(O)CC=2c3cc(F)ccc3C(=C/c1ccc(SC)cc1)C=2C | InChi: | InChI=1S/C20H17FO2S/c1-12-17(9-13-3-6-15(24-2)7-4-13)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9- | Synonyms: | sulindac sulfide | Definition date: | 2011-05-19 | Last modified: | 2020-06-17 | Identifier: | {(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfanyl)benzylidene]-1H-inden-3-yl}acetic acid |
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| TOG | Name: | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3
-ium-2-yl]-4-oxidanyl-butanoic acid | Formula: | C16 H24 N4 O10 P2 S | SMILES: | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C-](O)CCC(O)=O)c(N)n1 | InChi: | InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,21H,3-6,8H2,1-2H3,(H,22,23)(H,27,28)(H2,17,18,19)(H2,24,25,26) | Synonyms: | ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form | Definition date: | 2015-11-17 | Last modified: | 2020-06-17 | Release date: | 2016-06-22 | Identifier: | 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid |
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| TOI | Name: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl
(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid
anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid | Formula: | C26 H35 N4 O16 P2 S | SMILES: | CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C=C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O | InChi: | InChI=1S/C26H34N4O16P2S/c1-12-18(7-9-44-48(42,43)46-47(39,40)41)49-25(30(12)11-15-10-28-14(3)29-22(15)27)26(38,8-6-19(31)32)16-4-5-17(45-13(2)23(34)35)21(33)20(16)24(36)37/h4-5,10,16-17,20-21,33,38H,2,6-9,11H2,1,3H3,(H7-,27,28,29,31,32,34,35,36,37,39,40,41,42,43)/p+1/t16-,17-,20+,21+,26-/m0/s1 | Synonyms: | ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II | Definition date: | 2015-11-17 | Last modified: | 2020-06-17 | Release date: | 2016-06-22 | Identifier: | (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid |
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| S1T | Name: | 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-[(1S)-1-HYDROXYETHYL]-3-METHYL-2-THIENYL}ETHYL TRIHYDROGEN DIPHOSPHATE | Formula: | C15 H23 N3 O8 P2 S | SMILES: | O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)C | InChi: | InChI=1S/C15H23N3O8P2S/c1-8-12(6-11-7-17-10(3)18-15(11)16)14(9(2)19)29-13(8)4-5-25-28(23,24)26-27(20,21)22/h7,9,19H,4-6H2,1-3H3,(H,23,24)(H2,16,17,18)(H2,20,21,22)/t9-/m0/s1 | Synonyms: | 2-[(1S)-1-HYDROXYETHYL]-3-DEAZA-THDP | Definition date: | 2007-06-18 | Last modified: | 2020-06-17 | Identifier: | 2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[(1S)-1-hydroxyethyl]-3-methylthiophen-2-yl}ethyl trihydrogen diphosphate |
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| RNA | Name: | 4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE | Formula: | C16 H14 N2 O4 S2 | SMILES: | O=C1N=C(S/C1=Cc2oc(cc2)C)NS(=O)(=O)c3ccc(cc3)C | InChi: | InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9- | Synonyms: | (Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE | Definition date: | 2006-08-02 | Last modified: | 2020-06-17 | Identifier: | 4-methyl-N-{(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl}benzenesulfonamide |
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