| 5SR | Name: | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate | Formula: | C13 H18 N4 O9 P2 S | SMILES: | Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)([O-])=O)sc2C(O)=O)c(N)n1 | InChi: | InChI=1S/C13H18N4O9P2S/c1-7-10(3-4-25-28(23,24)26-27(20,21)22)29-12(13(18)19)17(7)6-9-5-15-8(2)16-11(9)14/h5H,3-4,6H2,1-2H3,(H5-,14,15,16,18,19,20,21,22,23,24) | Definition date: | 2015-11-24 | Last modified: | 2015-12-24 | Release date: | 2015-12-29 | Identifier: | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-carboxy-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] hydrogen phosphate |
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| 3V1 | Name: | 2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide | Formula: | C24 H19 Cl N4 O4 S | SMILES: | O=C(c1sc(Cl)nc1C)Nc4cccc(Oc3ccc(NC(=O)C(/C#N)=C(O)C2CC2)cc3)c4 | InChi: | InChI=1S/C24H19ClN4O4S/c1-13-21(34-24(25)27-13)23(32)29-16-3-2-4-18(11-16)33-17-9-7-15(8-10-17)28-22(31)19(12-26)20(30)14-5-6-14/h2-4,7-11,14,30H,5-6H2,1H3,(H,28,31)(H,29,32)/b20-19- | Definition date: | 2014-11-07 | Last modified: | 2015-11-20 | Release date: | 2015-11-25 | Identifier: | 2-chloro-N-[3-(4-{[(2Z)-2-cyano-3-cyclopropyl-3-hydroxyprop-2-enoyl]amino}phenoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide |
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| 57U | Name: | 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea | Formula: | C11 H14 N4 O2 S | SMILES: | c2(sc(c1cccn1)c(CO)n2)NC(=O)NCC | InChi: | InChI=1S/C11H14N4O2S/c1-2-12-10(17)15-11-14-8(6-16)9(18-11)7-4-3-5-13-7/h3-5,13,16H,2,6H2,1H3,(H2,12,14,15,17) | Definition date: | 2015-08-13 | Last modified: | 2015-11-20 | Release date: | 2015-11-25 | Identifier: | 1-ethyl-3-[4-(hydroxymethyl)-5-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]urea |
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| 4EH | Name: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol | Formula: | C16 H19 N7 O S | SMILES: | OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4 | InChi: | InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1 | Definition date: | 2015-03-09 | Last modified: | 2015-11-20 | Release date: | 2015-11-25 | Identifier: | (3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(pyrazin-2-ylsulfanyl)methyl]pyrrolidin-3-ol |
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| 3RY | Name: | 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid | Formula: | C21 H16 N2 O3 S | SMILES: | O=C(O)c1ccccc1NC2=NC(=O)C(=S2)Cc3cccc4c3cccc4 | InChi: | InChI=1S/C21H16N2O3S/c24-19-18(12-14-8-5-7-13-6-1-2-9-15(13)14)27-21(23-19)22-17-11-4-3-10-16(17)20(25)26/h1-11,27H,12H2,(H,25,26)(H,22,23,24) | Definition date: | 2014-10-15 | Last modified: | 2015-11-06 | Release date: | 2015-11-11 | Identifier: | 2-{[5-(naphthalen-1-ylmethyl)-4-oxo-4H-1lambda~4~,3-thiazol-2-yl]amino}benzoic acid |
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| P02 | Name: | N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide | Formula: | C20 H25 F N6 O2 S2 | SMILES: | O=S(=O)(N(CC)C)Nc3c(F)c(c1nc(sc1c2nc(ncc2)N)C(C)(C)C)ccc3 | InChi: | InChI=1S/C20H25FN6O2S2/c1-6-27(5)31(28,29)26-13-9-7-8-12(15(13)21)16-17(14-10-11-23-19(22)24-14)30-18(25-16)20(2,3)4/h7-11,26H,6H2,1-5H3,(H2,22,23,24) | Definition date: | 2013-04-11 | Last modified: | 2015-10-23 | Release date: | 2015-10-28 | Identifier: | N'-{3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl}-N-ethyl-N-methylsulfuric diamide |
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| O95 | Name: | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone | Formula: | C17 H17 F3 N4 O3 S | SMILES: | FC(F)(F)c1cc2nc(sc2c(c1C)NO)C4=NC(C(=O)N3CCCC3)CO4 | InChi: | InChI=1S/C17H17F3N4O3S/c1-8-9(17(18,19)20)6-10-13(12(8)23-26)28-15(22-10)14-21-11(7-27-14)16(25)24-4-2-3-5-24/h6,11,23,26H,2-5,7H2,1H3/t11-/m0/s1 | Definition date: | 2014-04-04 | Last modified: | 2015-10-23 | Release date: | 2015-10-28 | Identifier: | {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone |
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| 2R2 | Name: | [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone | Formula: | C17 H19 F3 N4 O4 S | SMILES: | FC(F)(F)c1cc2nc(sc2c(c1C)[N+]([O-])=O)C(=O)N3CCN(CCOC)CC3 | InChi: | InChI=1S/C17H19F3N4O4S/c1-10-11(17(18,19)20)9-12-14(13(10)24(26)27)29-15(21-12)16(25)23-5-3-22(4-6-23)7-8-28-2/h9H,3-8H2,1-2H3 | Definition date: | 2014-05-01 | Last modified: | 2015-10-16 | Release date: | 2015-10-21 | Identifier: | [4-(2-methoxyethyl)piperazin-1-yl][6-methyl-7-nitro-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methanone |
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| N77 | Name: | 7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide | Formula: | C15 H11 F3 N4 O3 S | SMILES: | FC(F)(F)c3cc1c(sc([n+]1[O-])C(=O)NCc2cccnc2)c(c3)NO | InChi: | InChI=1S/C15H11F3N4O3S/c16-15(17,18)9-4-10(21-24)12-11(5-9)22(25)14(26-12)13(23)20-7-8-2-1-3-19-6-8/h1-6,21,24H,7H2,(H,20,23) | Definition date: | 2014-06-03 | Last modified: | 2015-10-16 | Release date: | 2015-10-21 | Identifier: | 7-(hydroxyamino)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-1,3-benzothiazole-2-carboxamide 3-oxide |
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| HRW | Name: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide | Formula: | C19 H17 F3 N4 O S2 | SMILES: | O=C(N=C1/SC(=CN1)Cc2cccc(c2)C(F)(F)F)CSc3nc(cc(n3)C)C | InChi: | InChI=1S/C19H17F3N4OS2/c1-11-6-12(2)25-18(24-11)28-10-16(27)26-17-23-9-15(29-17)8-13-4-3-5-14(7-13)19(20,21)22/h3-7,9H,8,10H2,1-2H3,(H,23,26,27) | Definition date: | 2014-08-05 | Last modified: | 2015-09-25 | Release date: | 2015-09-30 | Identifier: | 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[(2Z)-5-[3-(trifluoromethyl)benzyl]-1,3-thiazol-2(3H)-ylidene]acetamide |
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| 5GB | Name: | 4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine | Formula: | C18 H14 N4 S | SMILES: | n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4 | InChi: | InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22) | Definition date: | 2015-09-22 | Last modified: | 2015-09-25 | Release date: | 2015-09-30 | Identifier: | 4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine |
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| 3ZM | Name: | 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide | Formula: | C22 H25 Cl N4 O2 S | SMILES: | O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)c4ccc(c3ccc(Cl)cc3)n4 | InChi: | InChI=1S/C22H25ClN4O2S/c1-13-19(12-28)30-22(25-13)20(17-4-2-3-11-24-17)27-21(29)18-10-9-16(26-18)14-5-7-15(23)8-6-14/h5-10,17,20,24,26,28H,2-4,11-12H2,1H3,(H,27,29)/t17-,20+/m1/s1 | Definition date: | 2014-12-22 | Last modified: | 2015-09-04 | Release date: | 2015-09-09 | Identifier: | 5-(4-chlorophenyl)-N-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2R)-piperidin-2-yl]methyl}-1H-pyrrole-2-carboxamide |
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| 54T | Name: | 6-chloro-1,3-benzothiazol-2-amine | Formula: | C7 H5 Cl N2 S | SMILES: | n2c1c(cc(cc1)Cl)sc2N | InChi: | InChI=1S/C7H5ClN2S/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10) | Definition date: | 2015-07-24 | Last modified: | 2015-09-04 | Release date: | 2015-09-09 | Identifier: | 6-chloro-1,3-benzothiazol-2-amine |
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| 4JM | Name: | 4-(methylsulfanyl)aniline | Formula: | C7 H9 N S | SMILES: | c1(SC)ccc(cc1)N | InChi: | InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 | Definition date: | 2015-03-23 | Last modified: | 2015-08-07 | Release date: | 2015-08-12 | Identifier: | 4-(methylsulfanyl)aniline |
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| V4E | Name: | Thiamine Triphosphate | Formula: | C12 H20 N4 O10 P3 S | SMILES: | Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)c2C)c(N)n1 | InChi: | InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23)/p+1 | Definition date: | 2015-06-24 | Last modified: | 2015-07-31 | Release date: | 2015-08-05 | Identifier: | [2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate |
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| 52M | Name: | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid | Formula: | C21 H13 N O6 S | SMILES: | SC(=O)Nc1cc(C(O)=O)c(cc1)C3=C2C=CC(C=C2Oc4c3ccc(c4)O)=O | InChi: | InChI=1S/C21H13NO6S/c23-11-2-5-14-17(8-11)28-18-9-12(24)3-6-15(18)19(14)13-4-1-10(22-21(27)29)7-16(13)20(25)26/h1-9,23H,(H,25,26)(H2,22,27,29) | Definition date: | 2015-07-16 | Last modified: | 2015-07-31 | Release date: | 2015-08-05 | Identifier: | 2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(sulfanylcarbonyl)amino]benzoic acid |
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| 4RX | Name: | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide | Formula: | C17 H20 Cl N3 O2 S | SMILES: | C4(NC(c1cccc(c1)Cl)=O)CC2C3COCC2(N=C(S3)N)CC4 | InChi: | InChI=1S/C17H20ClN3O2S/c18-11-3-1-2-10(6-11)15(22)20-12-4-5-17-9-23-8-14(13(17)7-12)24-16(19)21-17/h1-3,6,12-14H,4-5,7-9H2,(H2,19,21)(H,20,22)/t12-,13+,14+,17-/m0/s1 | Definition date: | 2015-05-15 | Last modified: | 2015-06-05 | Release date: | 2015-06-10 | Identifier: | N-[(4S,4aS,6S,8aR)-10-aminohexahydro-3H-4,8a-(epithiomethenoazeno)isochromen-6(1H)-yl]-3-chlorobenzamide |
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| 4ED | Name: | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole | Formula: | C16 H14 N2 S | SMILES: | c1ccncc1C=Cc3nc2cc(C)c(cc2s3)C | InChi: | InChI=1S/C16H14N2S/c1-11-8-14-15(9-12(11)2)19-16(18-14)6-5-13-4-3-7-17-10-13/h3-10H,1-2H3/b6-5+ | Definition date: | 2015-03-06 | Last modified: | 2015-05-22 | Release date: | 2015-05-27 | Identifier: | 5,6-dimethyl-2-[(E)-2-(pyridin-3-yl)ethenyl]-1,3-benzothiazole |
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| 37W | Name: | 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid | Formula: | C19 H22 N2 O4 S | SMILES: | O=C(Nc1sc(c(c1C(=O)N)c2ccc(c(c2)C)C)C)CCCC(=O)O | InChi: | InChI=1S/C19H22N2O4S/c1-10-7-8-13(9-11(10)2)16-12(3)26-19(17(16)18(20)25)21-14(22)5-4-6-15(23)24/h7-9H,4-6H2,1-3H3,(H2,20,25)(H,21,22)(H,23,24) | Definition date: | 2014-07-02 | Last modified: | 2015-05-08 | Release date: | 2015-05-13 | Identifier: | 5-{[3-carbamoyl-4-(3,4-dimethylphenyl)-5-methylthiophen-2-yl]amino}-5-oxopentanoic acid |
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| K2T | Name: | 6-methyl-1,3-benzothiazol-2-amine | Formula: | C8 H8 N2 S | SMILES: | n1c2ccc(cc2sc1N)C | InChi: | InChI=1S/C8H8N2S/c1-5-2-3-6-7(4-5)11-8(9)10-6/h2-4H,1H3,(H2,9,10) | Definition date: | 2015-02-12 | Last modified: | 2015-05-08 | Release date: | 2015-05-13 | Identifier: | 6-methyl-1,3-benzothiazol-2-amine |
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| 7GM | Name: | (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine | Formula: | C16 H23 N O S | SMILES: | CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1 | InChi: | InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1 | Definition date: | 2015-03-08 | Last modified: | 2015-05-08 | Release date: | 2015-05-13 | Identifier: | (3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine |
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| 8TM | Name: | N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE | Formula: | C15 H10 F3 N3 S | SMILES: | FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1 | InChi: | InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21) | Definition date: | 2015-03-08 | Last modified: | 2015-05-08 | Release date: | 2015-05-13 | Identifier: | N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine |
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| 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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