 | | 1F0 | | Name: | [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone | | Formula: | C38 H48 Cl2 N4 O4 S | | SMILES: | O=C(N1CCN(CCCS(=O)(=O)C)CC1)N4C(=NC(c2ccc(Cl)cc2)(C4(c3ccc(Cl)cc3)C)C)c5ccc(cc5OCC)C(C)(C)C | | InChi: | InChI=1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1 | | Synonyms: | RO5045337 | | Definition date: | 2013-01-10 | | Last modified: | 2020-05-26 | | Release date: | 2013-02-15 | | Identifier: | [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-4,5-dihydro-1H-imidazol-1-yl]{4-[3-(methylsulfonyl)propyl]piperazin-1-yl}methanone |
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 | | 0JZ | | Name: | (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione | | Formula: | C24 H30 N6 O3 Se3 | | SMILES: | O=C3NC(c1[se]cc(n1)C(=O)NC(c4nc(C(=O)NC(c2[se]cc3n2)C(C)C)c[se]4)C(C)C)C(C)C | | InChi: | InChI=1S/C24H30N6O3Se3/c1-10(2)16-22-25-14(7-34-22)20(32)29-18(12(5)6)24-27-15(9-36-24)21(33)30-17(11(3)4)23-26-13(8-35-23)19(31)28-16/h7-12,16-18H,1-6H3,(H,28,31)(H,29,32)(H,30,33)/t16-,17-,18-/m1/s1 | | Synonyms: | cyclic-tris-(R)-valineselenazole | | Definition date: | 2009-02-06 | | Last modified: | 2020-05-26 | | Identifier: | (4R,11R,18R)-4,11,18-tri(propan-2-yl)-6,13,20-triselena-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione |
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 | | 0PY | | Name: | pyridine | | Formula: | C5 H5 N | | SMILES: | n1ccccc1 | | InChi: | InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H | | Synonyms: | Azabenzene | | Definition date: | 2009-04-09 | | Last modified: | 2020-05-26 | | Identifier: | pyridine |
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 | | 989 | | Name: | 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID | | Formula: | C29 H31 N3 O7 | | SMILES: | O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O | | InChi: | InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1 | | Synonyms: | COMPOUND 12 | | Definition date: | 2003-01-30 | | Last modified: | 2020-05-26 | | Identifier: | 2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid |
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 | | 9CS | | Name: | (1R,2S,3S,4R,6S)-4,6-DIAMINO-3-[(3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-2-HYDROXYCYCLOHEXYL 2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUCOPYRANOSIDE | | Formula: | C18 H37 N5 O10 | | SMILES: | O(C2C(O)C(OC1OC(CN)C(O)C(O)C1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO | | InChi: | InChI=1S/C18H37N5O10/c19-2-6-11(26)12(27)9(23)17(30-6)32-15-4(20)1-5(21)16(14(15)29)33-18-13(28)8(22)10(25)7(3-24)31-18/h4-18,24-29H,1-3,19-23H2/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1 | | Synonyms: | Kanamycin B | | Definition date: | 2007-07-13 | | Last modified: | 2020-05-26 | | Identifier: | (1R,2S,3S,4R,6S)-4,6-diamino-3-[(3-amino-3-deoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucopyranoside |
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 | | 0XW | | Name: | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate | | Formula: | C7 H13 N O3 | | SMILES: | O=C([O-])C1[N+](C)(C)CC(O)C1 | | InChi: | InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 | | Synonyms: | Betonicine | | Definition date: | 2012-09-17 | | Last modified: | 2020-05-26 | | Release date: | 2012-10-05 | | Identifier: | (2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate |
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 | | 0ZO | | Name: | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide | | Formula: | C25 H35 Cl N4 O7 | | SMILES: | O=C(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2 | | InChi: | InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1 | | Synonyms: | AAPF-chloromethylketone | | Definition date: | 2009-01-13 | | Last modified: | 2020-05-26 | | Identifier: | N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide |
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 | | 142 | | Name: | CARBIDOPA | | Formula: | C10 H14 N2 O4 | | SMILES: | O=C(O)C(NN)(Cc1cc(O)c(O)cc1)C | | InChi: | InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 | | Synonyms: | KINSON | | Definition date: | 2001-08-23 | | Last modified: | 2020-05-26 | | Identifier: | (2S)-3-(3,4-dihydroxyphenyl)-2-hydrazino-2-methylpropanoic acid |
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 | | 16C | | Name: | N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)PALMITAMIDE | | Formula: | C34 H67 N O3 | | SMILES: | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCC | | InChi: | InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 | | Synonyms: | C16-CERAMIDE | | Definition date: | 2005-11-28 | | Last modified: | 2020-05-26 | | Identifier: | N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]hexadecanamide |
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 | | 18C | | Name: | N-((E,2S,3R)-1,3-DIHYDROXYOCTADEC-4-EN-2-YL)STEARAMIDE | | Formula: | C36 H71 N O3 | | SMILES: | O=C(NC(CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1 | | Synonyms: | C18-CERAMIDE | | Definition date: | 2007-07-16 | | Last modified: | 2020-05-26 | | Identifier: | N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)heptadec-3-en-1-yl]octadecanamide |
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 | | BMO | | Name: | N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE | | Formula: | C32 H31 N5 | | SMILES: | n2c1c(cccc1)c(c3c2cccc3)NCCCNCCCNc4c6c(nc5c4cccc5)cccc6 | | InChi: | InChI=1S/C32H31N5/c1-5-15-27-23(11-1)31(24-12-2-6-16-28(24)36-27)34-21-9-19-33-20-10-22-35-32-25-13-3-7-17-29(25)37-30-18-8-4-14-26(30)32/h1-8,11-18,33H,9-10,19-22H2,(H,34,36)(H,35,37) | | Synonyms: | 1,3-PROPANEDIAMINE | | Definition date: | 2006-04-25 | | Last modified: | 2020-05-26 | | Identifier: | N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine |
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 | | BNT | | Name: | 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE | | Formula: | C10 H10 Br2 O2 | | SMILES: | BrC1=C(C(=O)C(Br)=C(C1=O)C(C)C)C | | InChi: | InChI=1S/C10H10Br2O2/c1-4(2)6-8(12)9(13)5(3)7(11)10(6)14/h4H,1-3H3 | | Synonyms: | 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE | | Definition date: | 2005-09-26 | | Last modified: | 2020-05-26 | | Identifier: | 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione |
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 | | BPV | | Name: | Bromopyruvate | | Formula: | C3 H3 Br O3 | | SMILES: | BrCC(=O)C(=O)O | | InChi: | InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7) | | Synonyms: | Bromopyruvic acid | | Definition date: | 2009-06-10 | | Last modified: | 2020-05-26 | | Identifier: | 3-bromo-2-oxopropanoic acid |
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 | | BUI | | Name: | (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE | | Formula: | C22 H45 N3 O3 | | SMILES: | [O-]C(=O)CC(NC(=O)NCCCCCCCCCCCCCC)C[N+](C)(C)C | | InChi: | InChI=1S/C22H45N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22(28)24-20(18-21(26)27)19-25(2,3)4/h20H,5-19H2,1-4H3,(H2-,23,24,26,27,28)/t20-/m1/s1 | | Synonyms: | ST1326 | | Definition date: | 2006-02-06 | | Last modified: | 2020-05-26 | | Identifier: | (3R)-3-[(tetradecylcarbamoyl)amino]-4-(trimethylammonio)butanoate |
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 | | BUN | | Name: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one | | Formula: | C15 H12 O5 | | SMILES: | O=C(c1ccc(O)cc1O)C=Cc2cc(O)c(O)cc2 | | InChi: | InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+ | | Synonyms: | 2',3,4,4'-Tetrahydroxychalcone | | Definition date: | 2014-10-20 | | Last modified: | 2020-05-26 | | Release date: | 2015-10-21 | | Identifier: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
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 | | 065 | | Name: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(2S,3R)-3-HYDROXY-4-(N-ISOBUTYLBENZO[D][1,3]DIOXOLE-5-SULFONAMIDO)-1-PHENYLBUTAN-2-YLCARBAMATE | | Formula: | C28 H36 N2 O9 S | | SMILES: | O=S(=O)(c2ccc1OCOc1c2)N(CC(C)C)CC(O)C(NC(=O)OC3COC4OCCC34)Cc5ccccc5 | | InChi: | InChI=1S/C28H36N2O9S/c1-18(2)14-30(40(33,34)20-8-9-24-25(13-20)38-17-37-24)15-23(31)22(12-19-6-4-3-5-7-19)29-28(32)39-26-16-36-27-21(26)10-11-35-27/h3-9,13,18,21-23,26-27,31H,10-12,14-17H2,1-2H3,(H,29,32)/t21-,22-,23+,26-,27+/m0/s1 | | Synonyms: | RL-98065 | | Definition date: | 2007-07-03 | | Last modified: | 2020-05-26 | | Identifier: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzodioxol-5-ylsulfonyl)(2-methylpropyl)amino]-1-benzyl-2-hydroxypropyl}carbamate |
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 | | 08D | | Name: | Sulfamethoxazole | | Formula: | C10 H11 N3 O3 S | | SMILES: | O=S(=O)(Nc1noc(c1)C)c2ccc(N)cc2 | | InChi: | InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) | | Synonyms: | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | | Definition date: | 2011-10-13 | | Last modified: | 2020-05-26 | | Identifier: | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide |
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 | | 090 | | Name: | N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE | | Formula: | C18 H16 N5 O3 | | SMILES: | O=C(c1cccnc1)Nc3nc2c(OC)c(OC)ccc2c4[n+]3ccn4 | | InChi: | InChI=1S/C18H15N5O3/c1-25-13-6-5-12-14(15(13)26-2)21-18(23-9-8-20-16(12)23)22-17(24)11-4-3-7-19-10-11/h3-10H,1-2H3,(H,20,21,22,24)/p+1 | | Synonyms: | N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE | | Definition date: | 2006-10-19 | | Last modified: | 2020-05-26 | | Identifier: | 7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium |
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 | | 1J1 | | Name: | N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine | | Formula: | C11 H19 N3 O3 | | SMILES: | O=C(NCCCCC(C(=O)O)N)C1N=CCC1 | | InChi: | InChI=1S/C11H19N3O3/c12-8(11(16)17)4-1-2-6-14-10(15)9-5-3-7-13-9/h7-9H,1-6,12H2,(H,14,15)(H,16,17)/t8-,9+/m0/s1 | | Synonyms: | pyrroline-carboxy-lysine | | Definition date: | 2013-02-11 | | Last modified: | 2020-05-26 | | Release date: | 2013-06-12 | | Identifier: | N~6~-[(2R)-3,4-dihydro-2H-pyrrol-2-ylcarbonyl]-L-lysine |
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 | | 1PS | | Name: | 3-PYRIDINIUM-1-YLPROPANE-1-SULFONATE | | Formula: | C8 H11 N O3 S | | SMILES: | [O-]S(=O)(=O)CCC[n+]1ccccc1 | | InChi: | InChI=1S/C8H11NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2 | | Synonyms: | 1-(3-SULFOPROPYL) PYRIDINIUM | | Definition date: | 2003-11-14 | | Last modified: | 2020-05-26 | | Identifier: | 3-pyridinium-1-ylpropane-1-sulfonate |
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 | | 1SY | | Name: | cGAMP | | Formula: | C20 H24 N10 O13 P2 | | SMILES: | O=C7N=C(N)Nc1c7ncn1C5OC6COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O | | InChi: | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(41-18)2-39-45(36,37)43-13-10(31)6(1-38-44(34,35)42-12)40-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1 | | Synonyms: | 2',3' cGAMP | | Definition date: | 2013-05-24 | | Last modified: | 2020-05-26 | | Release date: | 2013-06-12 | | Identifier: | 2-amino-9-[(2R,5R,7R,8R,10S,12aR,14R,15R,15aS,16R)-14-(6-amino-9H-purin-9-yl)-2,10,15,16-tetrahydroxy-2,10-dioxidooctahydro-12H-5,8-methanofuro[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecin-7-yl]-3,9-dihydro-6H-purin-6-one |
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 | | 1WE | | Name: | (2S)-1-phenylpropan-2-amine | | Formula: | C9 H13 N | | SMILES: | NC(Cc1ccccc1)C | | InChi: | InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m0/s1 | | Synonyms: | Dextroamphetamine | | Definition date: | 2013-07-05 | | Last modified: | 2020-05-26 | | Release date: | 2013-12-11 | | Identifier: | (2S)-1-phenylpropan-2-amine |
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 | | AFE | | Name: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside | | Formula: | C21 H20 O10 | | SMILES: | O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)cc4 | | InChi: | InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1 | | Synonyms: | afzelin | | Definition date: | 2012-04-19 | | Last modified: | 2020-05-26 | | Release date: | 2012-08-31 | | Identifier: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside |
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 | | AHD | | Name: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE | | Formula: | C4 H9 N O7 P2 | | SMILES: | [O-]P([O-])(=O)C(O)(CCCN)P(=O)([O-])[O-] | | InChi: | InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p-4 | | Synonyms: | ALENDRONATE | | Definition date: | 2005-01-11 | | Last modified: | 2020-05-26 | | Identifier: | (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonate) |
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 | | AIN | | Name: | 2-(ACETYLOXY)BENZOIC ACID | | Formula: | C9 H8 O4 | | SMILES: | O=C(Oc1ccccc1C(=O)O)C | | InChi: | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) | | Synonyms: | ACETYLSALICYLIC ACID | | Definition date: | 2004-04-08 | | Last modified: | 2020-05-26 | | Identifier: | 2-(acetyloxy)benzoic acid |
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