 | | 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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 | | 0ZJ | | Name: | N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide | | Formula: | C23 H36 Cl N6 O4 S | | SMILES: | O=C(NC(CCCNC(=[NH2+])N)C(O)CCl)C2N(C(=O)C(NC(=O)CS)Cc1ccccc1)CCC2 | | InChi: | InChI=1S/C23H35ClN6O4S/c24-13-19(31)16(8-4-10-27-23(25)26)29-21(33)18-9-5-11-30(18)22(34)17(28-20(32)14-35)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,31,35H,4-5,8-14H2,(H,28,32)(H,29,33)(H4,25,26,27)/p+1/t16-,17+,18-,19+/m0/s1 | | Synonyms: | ATA-FPR-CH2Cl | | Definition date: | 2008-08-05 | | Last modified: | 2020-05-26 | | Identifier: | N-(sulfanylacetyl)-D-phenylalanyl-N-[(2S,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-prolinamide |
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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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 | | 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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 | | 3ZP | | Name: | 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-15-[[(2R,3R,4R,5S,6R)-3-methoxy-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxymethyl]-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal | | Formula: | C45 H75 N O17 | | SMILES: | O=C4C=CC(=CC(COC1OC(C(O)C(O)C1OC)C)C(OC(=O)CC(O)C(C)C(OC3OC(C)C(OC2OC(C)C(O)C(O)(C)C2)C(N(C)C)C3O)C(CC=O)CC4C)CC)C | | InChi: | InChI=1S/C45H75NO17/c1-12-32-29(21-57-44-41(56-11)38(53)36(51)25(5)59-44)17-22(2)13-14-30(48)23(3)18-28(15-16-47)39(24(4)31(49)19-33(50)61-32)63-43-37(52)35(46(9)10)40(26(6)60-43)62-34-20-45(8,55)42(54)27(7)58-34/h13-14,16-17,23-29,31-32,34-44,49,51-55H,12,15,18-21H2,1-11H3/b14-13+,22-17+/t23-,24+,25-,26-,27+,28+,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41-,42+,43+,44-,45-/m1/s1 | | Synonyms: | Macrocin | | Definition date: | 2014-12-17 | | Last modified: | 2020-05-26 | | Release date: | 2015-03-11 | | Identifier: | [(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-{[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-alpha-L-ribo-hexopyranosyl)-3-(dimethylamino)-beta-D-glucopyranosyl]oxy}-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)oxacyclohexadeca-4,6-dien-3-yl]methyl 6-deoxy-2-O-methyl-beta-D-allopyranoside |
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 | | 4BW | | Name: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one | | Formula: | C20 H24 N10 O13 P2 | | SMILES: | O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(O)OC4C(OC(n2c3ncnc(N)c3nc2)C4O)COP(=O)(OC5C6O)O)N | | InChi: | InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)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: | 3',3' cGAMP | | Definition date: | 2015-02-25 | | Last modified: | 2020-05-26 | | Release date: | 2015-04-15 | | Identifier: | 2-amino-9-[(2R,3R,3aS,5R,7aR,9R,10R,10aS,12R,14aR)-9-(6-amino-9H-purin-9-yl)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2-yl]-1,9-dihydro-6H-purin-6-one |
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 | | 53Q | | Name: | Clomifene | | Formula: | C26 H28 Cl N O | | SMILES: | C(Oc1ccc(cc1)C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC | | InChi: | InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+ | | Synonyms: | 1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene | | Definition date: | 2015-07-22 | | Last modified: | 2020-05-26 | | Release date: | 2015-08-19 | | Identifier: | 2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine |
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 | | 55B | | Name: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol | | Formula: | C11 H14 O4 | | SMILES: | COc1cc(cc(c1O)OC)C=CCO | | InChi: | InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+ | | Synonyms: | Sinapyl alcohol | | Definition date: | 2015-07-27 | | Last modified: | 2020-05-26 | | Release date: | 2015-09-16 | | Identifier: | 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenol |
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 | | 6HF | | Name: | N-(4-((2-((4-(4-methylpiperazin-1-yl)phenyl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy)phenyl)acrylamide | | Formula: | C26 H27 N7 O2 | | SMILES: | CN1CCN(CC1)c2ccc(cc2)Nc5nc3nccc3c(Oc4ccc(cc4)NC(=O)[C@H]=C)n5 | | InChi: | InChI=1S/C26H27N7O2/c1-3-23(34)28-18-6-10-21(11-7-18)35-25-22-12-13-27-24(22)30-26(31-25)29-19-4-8-20(9-5-19)33-16-14-32(2)15-17-33/h3-13H,1,14-17H2,2H3,(H,28,34)(H2,27,29,30,31) | | Synonyms: | CPT-1691 | | Definition date: | 2016-04-11 | | Last modified: | 2020-05-26 | | Release date: | 2017-02-15 | | Identifier: | N-{4-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}prop-2-enamide |
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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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 | | 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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 | | 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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 | | 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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 | | AM2 | | Name: | APRAMYCIN | | Formula: | C21 H41 N5 O11 | | SMILES: | O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34 | | InChi: | InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1 | | Synonyms: | NEBRAMYCIN II | | Definition date: | 2005-02-17 | | Last modified: | 2020-05-26 | | Identifier: | (2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name) |
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 | | 2JT | | Name: | 1,3-dihydroxypropan-2-yl octadecanoate | | Formula: | C21 H42 O4 | | SMILES: | O=C(OC(CO)CO)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h20,22-23H,2-19H2,1H3 | | Synonyms: | 2-Stearoylglycerol | | Definition date: | 2013-11-08 | | Last modified: | 2020-05-26 | | Release date: | 2014-04-23 | | Identifier: | 1,3-dihydroxypropan-2-yl octadecanoate |
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 | | 2PM | | Name: | N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE | | Formula: | C17 H21 N O | | SMILES: | O(CCN(C)C)C(c1ccccc1)c2ccccc2 | | InChi: | InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 | | Synonyms: | DIPHENHYDRAMINE | | Definition date: | 2005-08-30 | | Last modified: | 2020-05-26 | | Identifier: | 2-(diphenylmethoxy)-N,N-dimethylethanamine |
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 | | 4MK | | Name: | 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine | | Formula: | C28 H36 Cl N5 O3 S | | SMILES: | O=S(=O)(c1ccccc1Nc2nc(ncc2Cl)Nc3cc(c(cc3OC(C)C)C4CCNCC4)C)C(C)C | | InChi: | InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34) | | Synonyms: | Ceritinib | | Definition date: | 2013-09-16 | | Last modified: | 2020-05-26 | | Release date: | 2014-04-09 | | Identifier: | 5-chloro-N~2~-[5-methyl-4-(piperidin-4-yl)-2-(propan-2-yloxy)phenyl]-N~4~-[2-(propan-2-ylsulfonyl)phenyl]pyrimidine-2,4-diamine |
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 | | 5UF | | Name: | (3~{S})-3-oxidanyldecanoic acid | | Formula: | C10 H20 O3 | | SMILES: | CCCCCCC[CH](O)CC(O)=O | | InChi: | InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1 | | Synonyms: | Myrmicacin | | Definition date: | 2015-12-02 | | Last modified: | 2020-05-26 | | Release date: | 2015-12-29 | | Identifier: | (3~{S})-3-oxidanyldecanoic acid |
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 | | UGD | | Name: | N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide | | Formula: | C15 H14 N4 O3 | | SMILES: | n1cncc(c1)CC(Nc3cccc(OC2NC(C2)=O)c3)=O | | InChi: | InChI=1S/C15H14N4O3/c20-13(4-10-7-16-9-17-8-10)18-11-2-1-3-12(5-11)22-15-6-14(21)19-15/h1-3,5,7-9,15H,4,6H2,(H,18,20)(H,19,21)/t15-/m1/s1 | | Definition date: | 2020-05-18 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide |
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 | | UGG | | Name: | 2-(isoquinolin-4-yl)-N-phenylacetamide | | Formula: | C17 H14 N2 O | | SMILES: | N(c1ccccc1)C(=O)Cc2c3c(cnc2)cccc3 | | InChi: | InChI=1S/C17H14N2O/c20-17(19-15-7-2-1-3-8-15)10-14-12-18-11-13-6-4-5-9-16(13)14/h1-9,11-12H,10H2,(H,19,20) | | Definition date: | 2020-05-18 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | 2-(isoquinolin-4-yl)-N-phenylacetamide |
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 | | NWG | | Name: | 5-[(diaminomethylidene)amino]-2-oxopentanoic acid | | Formula: | C6 H11 N3 O3 | | SMILES: | C(=O)(C(O)=O)CCCN=C(/N)N | | InChi: | InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9) | | Definition date: | 2019-05-29 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | 5-[(diaminomethylidene)amino]-2-oxopentanoic acid |
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 | | UGM | | Name: | 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide | | Formula: | C13 H10 N4 O | | SMILES: | N#Cc1cncc(c1)CC(=O)Nc2cccnc2 | | InChi: | InChI=1S/C13H10N4O/c14-6-11-4-10(7-16-8-11)5-13(18)17-12-2-1-3-15-9-12/h1-4,7-9H,5H2,(H,17,18) | | Definition date: | 2020-05-18 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | 2-(5-cyanopyridin-3-yl)-N-(pyridin-3-yl)acetamide |
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 | | UGP | | Name: | 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide | | Formula: | C15 H13 N3 O | | SMILES: | N(C(Cc1cccc(C#N)c1)=O)c2cnccc2C | | InChi: | InChI=1S/C15H13N3O/c1-11-5-6-17-10-14(11)18-15(19)8-12-3-2-4-13(7-12)9-16/h2-7,10H,8H2,1H3,(H,18,19) | | Definition date: | 2020-05-18 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | 2-(3-cyanophenyl)-N-(4-methylpyridin-3-yl)acetamide |
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 | | UGS | | Name: | N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide | | Formula: | C18 H16 N2 O2 | | SMILES: | N(C(=O)Cc2cc1c(cccc1)cc2)c3cc(ccn3)OC | | InChi: | InChI=1S/C18H16N2O2/c1-22-16-8-9-19-17(12-16)20-18(21)11-13-6-7-14-4-2-3-5-15(14)10-13/h2-10,12H,11H2,1H3,(H,19,20,21) | | Definition date: | 2020-05-18 | | Last modified: | 2020-05-22 | | Release date: | 2020-05-27 | | Identifier: | N-(4-methoxypyridin-2-yl)-2-(naphthalen-2-yl)acetamide |
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