 | | TGS | | Name: | 1-deoxy-D-xylo-hex-3-ulose | | Formula: | C6 H12 O5 | | SMILES: | CC(O)C(C(C(CO)O)O)=O | | InChi: | InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h3-4,6-9,11H,2H2,1H3/t3-,4+,6-/m0/s1 | | Synonyms: | 1-deoxy 3-keto-D-galactitol | | Definition date: | 2015-03-27 | | Last modified: | 2020-06-17 | | Release date: | 2016-03-23 | | Identifier: | 1-deoxy-D-xylo-hex-3-ulose |
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 | | TGT | | Name: | TAGETITOXIN | | Formula: | C11 H17 N2 O11 P S | | SMILES: | O=C(N)C1(O)SCC2(OC1C(OC(=O)C)C(N)C2OP(=O)(O)O)C(=O)O | | InChi: | InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1 | | Synonyms: | (1R,4R,5R,6R,7S,8R)-6-ACETOXY-7-AMINO-4-CARBAMOYL-4-HYDROXY-8-(PHOSPHONOOXY)-9-OXA-3-THIABICYCLO[3.3.1]NONANE-1-CARBOXY
LIC ACID | | Definition date: | 2005-11-01 | | Last modified: | 2020-06-17 | | Identifier: | (1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid (non-preferred name) |
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 | | PDH | | Name: | (2S)-2-AMINO-3-PHENYL-1-PROPANOL | | Formula: | C9 H13 N O | | SMILES: | OCC(N)Cc1ccccc1 | | InChi: | InChI=1S/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5,9,11H,6-7,10H2/t9-/m1/s1 | | Synonyms: | D-PHENYLALANINOL | | Definition date: | 2001-11-16 | | Last modified: | 2020-06-17 | | Identifier: | (2R)-2-amino-3-phenylpropan-1-ol |
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 | | TTL | | Name: | TRANS-(1S,2S)-2-AMINO-1,2,3,4-TETRAHYDRONAPHTHALEN-1-OL | | Formula: | C10 H13 N O | | SMILES: | OC2c1ccccc1CCC2N | | InChi: | InChI=1S/C10H13NO/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-4,9-10,12H,5-6,11H2/t9-,10-/m0/s1 | | Synonyms: | TRANS-(1S,2S)-1-HYDROXY-2-AMINO-1,2,3,4 TETRAHYDRONAPHTHALENE, TRANS-(1S,2S)-2-AMINO-1-TETRALOL | | Definition date: | 2005-08-12 | | Last modified: | 2020-06-17 | | Identifier: | (1S,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol |
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 | | M28 | | Name: | 3-[4-(AMINOSULFONYL)PHENYL]PROPANOIC ACID | | Formula: | C9 H11 N O4 S | | SMILES: | O=S(=O)(c1ccc(cc1)CCC(=O)O)N | | InChi: | InChI=1S/C9H11NO4S/c10-15(13,14)8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6H2,(H,11,12)(H2,10,13,14) | | Synonyms: | P-CARBOXYETHYLBENZENESULFONAMIDE | | Definition date: | 2006-10-27 | | Last modified: | 2020-06-17 | | Identifier: | 3-(4-sulfamoylphenyl)propanoic acid |
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 | | SM4 | | Name: | (1R)-1-(2-THIOPHEN-2-YL-ACETYLAMINO)-1-(3-(2-CARBOXYVINYL)-PHENYL) METHYLBORONIC ACID | | Formula: | C16 H16 B N O5 S | | SMILES: | O=C(NC(B(O)O)c1cccc(C=CC(=O)O)c1)Cc2sccc2 | | InChi: | InChI=1S/C16H16BNO5S/c19-14(10-13-5-2-8-24-13)18-16(17(22)23)12-4-1-3-11(9-12)6-7-15(20)21/h1-9,16,22-23H,10H2,(H,18,19)(H,20,21)/b7-6+/t16-/m0/s1 | | Synonyms: | (2E)-3-(3-{(R)-(DIHYDROXYBORYL)[(2-THIENYLACETYL)AMINO]METHYL}PHENYL)ACRYLIC ACID | | Definition date: | 2006-09-06 | | Last modified: | 2020-06-17 | | Identifier: | (2E)-3-(3-{(R)-(dihydroxyboranyl)[(thiophen-2-ylacetyl)amino]methyl}phenyl)prop-2-enoic acid |
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 | | HI6 | | Name: | 4-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]PYRIDINIUM | | Formula: | C14 H16 N4 O3 | | SMILES: | O=C(N)c1cc[n+](cc1)COC[n+]2ccccc2C=NO | | InChi: | InChI=1S/C14H14N4O3/c15-14(19)12-4-7-17(8-5-12)10-21-11-18-6-2-1-3-13(18)9-16-20/h1-9H,10-11H2,(H-,15,19)/p+2 | | Synonyms: | 1-(2-HYDROXY-IMINOMETHYLPYRIDINIUM)-1-(4-CARBOXYAMINO)-PYRIDINIUM DIMETHYLETHER | | Definition date: | 2006-05-15 | | Last modified: | 2020-06-17 | | Identifier: | 4-carbamoyl-1-[({2-[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]pyridinium |
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 | | TH7 | | Name: | 2,4-dihydroxybenzenesulfenic acid | | Formula: | C6 H6 O3 S | | SMILES: | OSc1ccc(O)cc1O | | InChi: | InChI=1S/C6H6O3S/c7-4-1-2-6(10-9)5(8)3-4/h1-3,7-9H | | Synonyms: | 4-HYDROXYSULFANYLBENZENE-1,3-DIOL | | Definition date: | 2009-12-22 | | Last modified: | 2020-06-17 | | Identifier: | 4-hydroxysulfanylbenzene-1,3-diol |
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 | | LOR | | Name: | LORACABEF (Open form) | | Formula: | C16 H18 Cl N3 O4 | | SMILES: | O=C(O)C2=NC(C(NC(=O)C(c1ccccc1)N)C=O)CCC2Cl | | InChi: | InChI=1S/C16H18ClN3O4/c17-10-6-7-11(19-14(10)16(23)24)12(8-21)20-15(22)13(18)9-4-2-1-3-5-9/h1-5,8,10-13H,6-7,18H2,(H,20,22)(H,23,24)/t10-,11+,12+,13+/m0/s1 | | Synonyms: | (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic
acid | | Definition date: | 2000-08-11 | | Last modified: | 2020-06-17 | | Identifier: | (3S,6R)-6-[(1S)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-3-chloro-3,4,5,6-tetrahydropyridine-2-carboxylic acid |
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 | | TH9 | | Name: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid | | Formula: | C19 H27 N O5 | | SMILES: | O=C(O)C(O)=CC(=O)NCCCc1cc(OCCCCCC)ccc1 | | InChi: | InChI=1S/C19H27NO5/c1-2-3-4-5-12-25-16-10-6-8-15(13-16)9-7-11-20-18(22)14-17(21)19(23)24/h6,8,10,13-14,21H,2-5,7,9,11-12H2,1H3,(H,20,22)(H,23,24)/b17-14- | | Synonyms: | BPH-1063 | | Definition date: | 2011-08-24 | | Last modified: | 2020-06-17 | | Identifier: | (2Z)-4-({3-[3-(hexyloxy)phenyl]propyl}amino)-2-hydroxy-4-oxobut-2-enoic acid |
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 | | 0KZ | | Name: | [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen
phosphate | | Formula: | C12 H17 N2 O7 P | | SMILES: | O=P(O)(O)OCC32C(C(N1C=C(C(=O)NC1=O)C)CC2O)C3 | | InChi: | InChI=1S/C12H17N2O7P/c1-6-4-14(11(17)13-10(6)16)8-2-9(15)12(3-7(8)12)5-21-22(18,19)20/h4,7-9,15H,2-3,5H2,1H3,(H,13,16,17)(H2,18,19,20)/t7-,8+,9+,12+/m1/s1 | | Synonyms: | 2'-exo-methanocarba-thymidine monophosphate | | Definition date: | 2012-02-07 | | Last modified: | 2020-06-17 | | Identifier: | [(1R,2S,4S,5S)-2-hydroxy-4-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate |
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 | | PSM | | Name: | N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFANYL]THREONYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}METHIONINAMIDE | | Formula: | C20 H33 N5 O5 S2 | | SMILES: | O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCSC)C(O)C)CCC | | InChi: | InChI=1S/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16-,17+/m0/s1 | | Synonyms: | N-[1-(4-CARBAMIMIDOYL-BENZYLCARBAMOYL)-3-METHYLSULFANYL-PROPYL]-3-HYDROXY-2-PROPOXYAMINO-BUTYRAMID | | Definition date: | 2004-10-14 | | Last modified: | 2020-06-17 | | Identifier: | N-(propylsulfonyl)-D-threonyl-N-(4-carbamimidoylbenzyl)-L-methioninamide |
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 | | 0L1 | | Name: | hexanedioic acid | | Formula: | C6 H10 O4 | | SMILES: | O=C(O)CCCCC(=O)O | | InChi: | InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) | | Synonyms: | Adipic acid | | Definition date: | 2012-02-08 | | Last modified: | 2020-06-17 | | Identifier: | hexanedioic acid |
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 | | RFC | | Name: | (R)-IBUPROFENOYL-COENZYME A | | Formula: | C34 H53 N7 O17 P3 S | | SMILES: | O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC([n+]2cnc1c2ncnc1N)C(O)C3OP(=O)(O)O)C(c4ccc(cc4)CC(C)C)C | | InChi: | InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H8,35,36,37,38,39,42,45,47,48,49,50,51,52,53)/p+1/t20-,23-,26-,27-,28+,32-/m1/s1 | | Synonyms: | [5-(6-AMINOPURIN-9-YL)-2-[[[[3-[2-(2-(R)-2-[4-(2-METHYLPROPYL)PHENYL] PROPANOYL)-SULFANYLETHYLCARBAMOYL
ETHYLCARBAMOYL]-3-HYDROXY-2,2-DIMETHYL-PROPOXY]-HYDROXY-PHOSPHORYL]OXY-HYDROXY-PHOSPHORYL]OXYMETHYL]-4-HYDROXY-OXOLAN-3-
YL]OXYPHOSPHONIC ACID | | Definition date: | 2006-03-23 | | Last modified: | 2020-06-17 | | Identifier: | 6-amino-9-[(2R,3R,4S,5R)-3-hydroxy-4-(phosphonooxy)-5-{(3S,5R,9R,20R)-3,5,9-trihydroxy-8,8-dimethyl-20-[4-(2-methylpropyl)phenyl]-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicos-1-yl}tetrahydrofuran-2-yl]-7H-purin-9-ium (non-preferred name) |
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 | | PSN | | Name: | BENZYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE | | Formula: | C14 H13 O5 P | | SMILES: | O=P(OCc1ccccc1)(Oc2ccccc2C=O)O | | InChi: | InChI=1S/C14H13O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,16,17) | | Synonyms: | PASBN | | Definition date: | 2003-06-20 | | Last modified: | 2020-06-17 | | Identifier: | benzyl 2-formylphenyl hydrogen (R)-phosphate |
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 | | MWP | | Name: | 1-benzothiophen-6-amine 1,1-dioxide | | Formula: | C8 H7 N O2 S | | SMILES: | O=S2(=O)c1cc(ccc1C=C2)N | | InChi: | InChI=1S/C8H7NO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H,9H2 | | Synonyms: | 6-amino-benzothiophene-1,1-dione | | Definition date: | 2012-03-28 | | Last modified: | 2020-06-17 | | Release date: | 2013-01-25 | | Identifier: | 1-benzothiophen-6-amine 1,1-dioxide |
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 | | 0LA | | Name: | (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid | | Formula: | C15 H12 Cl N O2 | | SMILES: | O=C(O)C(c3ccc2c1cc(Cl)ccc1nc2c3)C | | InChi: | InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)/t8-/m0/s1 | | Synonyms: | (S)-carprofen | | Definition date: | 2012-02-13 | | Last modified: | 2020-06-17 | | Release date: | 2013-01-18 | | Identifier: | (2S)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid |
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 | | THM | | Name: | THYMIDINE | | Formula: | C10 H14 N2 O5 | | SMILES: | O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)CO | | InChi: | InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 | | Synonyms: | DEOXYTHYMIDINE | | Definition date: | 1999-07-08 | | Last modified: | 2020-06-17 | | Identifier: | thymidine |
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 | | M30 | | Name: | N-cyclohexylglycine | | Formula: | C8 H15 N O2 | | SMILES: | O=C(O)CNC1CCCCC1 | | InChi: | InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11) | | Synonyms: | (2S)-1-[cyclohexylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide | | Definition date: | 2011-02-17 | | Last modified: | 2020-06-17 | | Identifier: | N-cyclohexylglycine |
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 | | RTD | | Name: | (2R)-phenyl(sulfanyl)ethanoic acid | | Formula: | C8 H8 O2 S | | SMILES: | O=C(O)C(S)c1ccccc1 | | InChi: | InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1 | | Synonyms: | alpha-mercaptophenylacetic acid, R-thiomandelic acid | | Definition date: | 2013-02-26 | | Last modified: | 2020-06-17 | | Release date: | 2013-10-09 | | Identifier: | (2R)-phenyl(sulfanyl)ethanoic acid |
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 | | RFS | | Name: | Br-paroxetine | | Formula: | C19 H20 Br N O3 | | SMILES: | c4(ccc(C1CCNCC1COc2cc3c(cc2)OCO3)cc4)Br | | InChi: | InChI=1S/C19H20BrNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1 | | Synonyms: | (3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine | | Definition date: | 2020-02-11 | | Last modified: | 2020-06-17 | | Release date: | 2020-03-11 | | Identifier: | (3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}-4-(4-bromophenyl)piperidine |
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 | | 0LI | | Name: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzam
ide | | Formula: | C29 H27 F3 N6 O | | SMILES: | FC(F)(F)c1cc(ccc1CN2CCN(C)CC2)NC(=O)c5cc(C#Cc3cnc4cccnn34)c(cc5)C | | InChi: | InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39) | | Synonyms: | Ponatinib | | Definition date: | 2009-08-06 | | Last modified: | 2020-06-17 | | Identifier: | 3-(imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide |
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 | | RTE | | Name: | 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid | | Formula: | C22 H16 Cl F N2 O4 | | SMILES: | c1(c(F)cc(cc1)Oc2cc3c(cc2)nc(n3C)COc4cc(ccc4)C(O)=O)Cl | | InChi: | InChI=1S/C22H16ClFN2O4/c1-26-20-11-16(30-15-5-7-17(23)18(24)10-15)6-8-19(20)25-21(26)12-29-14-4-2-3-13(9-14)22(27)28/h2-11H,12H2,1H3,(H,27,28) | | Synonyms: | 4-[[6-(4-chloro-3-fluoro-phenoxy)-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid | | Definition date: | 2018-01-30 | | Last modified: | 2020-06-17 | | Release date: | 2018-10-17 | | Identifier: | 3-{[6-(4-chloro-3-fluorophenoxy)-1-methyl-1H-benzimidazol-2-yl]methoxy}benzoic acid |
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 | | HIW | | Name: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca
rboxylic acid | | Formula: | C12 H19 N3 O5 S | | SMILES: | O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C | | InChi: | InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1 | | Synonyms: | Hydrolyzed Imipenem | | Definition date: | 2015-12-24 | | Last modified: | 2020-06-17 | | Release date: | 2016-05-11 | | Identifier: | (2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-carboxylic acid |
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 | | PT5 | | Name: | [(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phospho
ryl]oxy-propan-2-yl] (8Z)-icosa-5,8,11,14-tetraenoate | | Formula: | C47 H85 O19 P3 | | SMILES: | CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | | InChi: | InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11?,19-17?,24-22-,30-28?/t39-,42-,43+,44+,45-,46-,47-/m1/s1 | | Synonyms: | Phosphatidylinositol 4,5-bisphosphate | | Definition date: | 2009-04-22 | | Last modified: | 2020-06-17 | | Identifier: | [(2~{R})-1-octadecanoyloxy-3-[oxidanyl-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (8~{Z})-icosa-5,8,11,14-tetraenoate |
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