 | | 042 | | 表記: | N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L-THREONYL-L-ISOLEUCINE | | 組成式: | C16 H26 N2 O8 | | SMILES: | O=C(NC(C(=O)NC(C(=O)O)C(C)CC)C(O)C)C1OC1C(=O)OCC | | InChi: | InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7-,8+,9-,10-,11-,12-/m0/s1 | | 別名: | CA042 | | 定義日: | 2006-01-04 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | N-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]carbonyl}-L-threonyl-L-isoleucine |
|
 | | 065 | | 表記: | (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 | | 組成式: | 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 | | 別名: | RL-98065 | | 定義日: | 2007-07-03 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (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 |
|
 | | 08D | | 表記: | Sulfamethoxazole | | 組成式: | 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) | | 別名: | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide | | 定義日: | 2011-10-13 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide |
|
 | | 090 | | 表記: | N-(2,3-DIHYDRO-7,8-DIMETHOXYIMIDAZO[1,2-C] QUINAZOLIN-5-YL)NICOTINAMIDE | | 組成式: | 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 | | 別名: | N-(7,8-DIMETHOXY-1,8-DIHYDROIMIDAZO[1,2-C]QUINAZOLIN-5-YL)NICOTINAMIDE | | 定義日: | 2006-10-19 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 7,8-dimethoxy-5-[(pyridin-3-ylcarbonyl)amino]-1H-imidazo[1,2-c]quinazolin-4-ium |
|
 | | 2J8 | | 表記: | (4S,11S,18S)-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 | | 組成式: | 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-/m0/s1 | | 別名: | cyclic-tris-(S)-valineselenazole | | 定義日: | 2013-10-25 | | 最終更新日: | 2020-05-26 | | 公開日: | 2013-11-13 | | 識別子（ID）: | (4S,11S,18S)-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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 | | 2JT | | 表記: | 1,3-dihydroxypropan-2-yl octadecanoate | | 組成式: | 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 | | 別名: | 2-Stearoylglycerol | | 定義日: | 2013-11-08 | | 最終更新日: | 2020-05-26 | | 公開日: | 2014-04-23 | | 識別子（ID）: | 1,3-dihydroxypropan-2-yl octadecanoate |
|
 | | 2OH | | 表記: | 4,4'-PROPANE-2,2-DIYLDIPHENOL | | 組成式: | C15 H16 O2 | | SMILES: | Oc1ccc(cc1)C(c2ccc(O)cc2)(C)C | | InChi: | InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3 | | 別名: | 4,4'-ISOPROPYLIDENEDIPHENOL | | 定義日: | 2006-11-20 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 4,4'-propane-2,2-diyldiphenol |
|
 | | 2PM | | 表記: | N-[2-(BENZHYDRYLOXY)ETHYL]-N,N-DIMETHYLAMINE | | 組成式: | 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 | | 別名: | DIPHENHYDRAMINE | | 定義日: | 2005-08-30 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 2-(diphenylmethoxy)-N,N-dimethylethanamine |
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 | | AFE | | 表記: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside | | 組成式: | 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 | | 別名: | afzelin | | 定義日: | 2012-04-19 | | 最終更新日: | 2020-05-26 | | 公開日: | 2012-08-31 | | 識別子（ID）: | 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside |
|
 | | AHD | | 表記: | 4-AMINO-1-HYDROXYBUTANE-1,1-DIYLDIPHOSPHONATE | | 組成式: | 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 | | 別名: | ALENDRONATE | | 定義日: | 2005-01-11 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (4-amino-1-hydroxybutane-1,1-diyl)bis(phosphonate) |
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 | | AIN | | 表記: | 2-(ACETYLOXY)BENZOIC ACID | | 組成式: | 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) | | 別名: | ACETYLSALICYLIC ACID | | 定義日: | 2004-04-08 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 2-(acetyloxy)benzoic acid |
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 | | AM2 | | 表記: | APRAMYCIN | | 組成式: | 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 | | 別名: | NEBRAMYCIN II | | 定義日: | 2005-02-17 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (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) |
|
 | | 4MK | | 表記: | 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 | | 組成式: | 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) | | 別名: | Ceritinib | | 定義日: | 2013-09-16 | | 最終更新日: | 2020-05-26 | | 公開日: | 2014-04-09 | | 識別子（ID）: | 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 |
|
 | | 4MP | | 表記: | 1-(4-METHOXYBENZOYL)-2-PYRROLIDINONE | | 組成式: | C12 H13 N O3 | | SMILES: | O=C2N(C(=O)c1ccc(OC)cc1)CCC2 | | InChi: | InChI=1S/C12H13NO3/c1-16-10-6-4-9(5-7-10)12(15)13-8-2-3-11(13)14/h4-7H,2-3,8H2,1H3 | | 別名: | ANIRACETAM | | 定義日: | 2005-08-15 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 1-[(4-methoxyphenyl)carbonyl]pyrrolidin-2-one |
|
 | | BEQ | | 表記: | N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT | | 組成式: | C19 H38 N2 O3 | | SMILES: | [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C | | InChi: | InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24) | | 別名: | N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE | | 定義日: | 2005-01-12 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate |
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 | | BIT | | 表記: | (-)-1-PHENYL-1,2,3,4-TETRAHYDRO-4-HYDROXYPYRROLO[2,3-B]-7-METHYLQUINOLIN-4-ONE | | 組成式: | C18 H16 N2 O2 | | SMILES: | O=C2c4c(N=C3N(c1ccccc1)CCC23O)ccc(c4)C | | InChi: | InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1 | | 別名: | (S)-BLEBBISTATIN | | 定義日: | 2005-02-25 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (3aS)-3a-hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one |
|
 | | B41 | | 表記: | (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine | | 組成式: | C11 H15 N O2 | | SMILES: | O1c2ccc(cc2OC1)CC(NC)C | | InChi: | InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3/t8-/m0/s1 | | 別名: | 3,4 methylenedioxy-n-methylamphetamine | | 定義日: | 2009-03-18 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine |
|
 | | BMO | | 表記: | N-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-YLAMINO)PROPYL]PROPANE-1,3-DIAMINE | | 組成式: | 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) | | 別名: | 1,3-PROPANEDIAMINE | | 定義日: | 2006-04-25 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | N-acridin-9-yl-N'-[3-(acridin-9-ylamino)propyl]propane-1,3-diamine |
|
 | | BNT | | 表記: | 2,5-DIBROMO-3-ISOPROPYL-6-METHYLBENZO-1,4-QUINONE | | 組成式: | 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 | | 別名: | 2,5-DIBROMO-3-METHYL-6-ISOPROPYLBENZOQUINONE | | 定義日: | 2005-09-26 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 2,5-dibromo-3-methyl-6-(1-methylethyl)cyclohexa-2,5-diene-1,4-dione |
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 | | BPV | | 表記: | Bromopyruvate | | 組成式: | 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) | | 別名: | Bromopyruvic acid | | 定義日: | 2009-06-10 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | 3-bromo-2-oxopropanoic acid |
|
 | | BTL | | 表記: | BETAINE ALDEHYDE | | 組成式: | C5 H12 N O | | SMILES: | O=CC[N+](C)(C)C | | InChi: | InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 | | 別名: | [FORMYLMETHYL]TRIMETHYL-AMMONIUM | | 定義日: | 2004-08-30 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | N,N,N-trimethyl-2-oxoethanaminium |
|
 | | BUI | | 表記: | (3R)-3-{[(TETRADECYLAMINO)CARBONYL]AMINO}-4-(TRIMETHYLAMMONIO)BUTANOATE | | 組成式: | 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 | | 別名: | ST1326 | | 定義日: | 2006-02-06 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | (3R)-3-[(tetradecylcarbamoyl)amino]-4-(trimethylammonio)butanoate |
|
 | | BUN | | 表記: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one | | 組成式: | 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+ | | 別名: | 2',3,4,4'-Tetrahydroxychalcone | | 定義日: | 2014-10-20 | | 最終更新日: | 2020-05-26 | | 公開日: | 2015-10-21 | | 識別子（ID）: | (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one |
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 | | URP | | 表記: | N-(AMINOCARBONYL)-BETA-ALANINE | | 組成式: | C4 H8 N2 O3 | | SMILES: | O=C(O)CCNC(=O)N | | InChi: | InChI=1S/C4H8N2O3/c5-4(9)6-2-1-3(7)8/h1-2H2,(H,7,8)(H3,5,6,9) | | 別名: | N-CARBAMYL-BETA-ALANINE | | 定義日: | 2006-02-06 | | 最終更新日: | 2020-05-26 | | 識別子（ID）: | N-carbamoyl-beta-alanine |
|
 | | VJK | | 表記: | (2R)-2-methyl-2-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-N-[2,2,2-tris(fluoranyl)ethyl]butanamide | | 組成式: | C18 H19 F3 N6 O | | SMILES: | C(C(Nc1ccnc(n1)c2cnc3c2cccn3)(C)C(NCC(F)(F)F)=O)C | | InChi: | InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1 | | 別名: | Decernotinib | | 定義日: | 2015-03-20 | | 最終更新日: | 2020-05-26 | | 公開日: | 2015-08-12 | | 識別子（ID）: | N~2~-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-D-isovalinamide |
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