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VM1
VM1
表記:5-(2-thienyl)nicotinic acid
組成式:C10 H7 N O2 S
SMILES:O=C(O)c2cncc(c1sccc1)c2
InChi:InChI=1S/C10H7NO2S/c12-10(13)8-4-7(5-11-6-8)9-2-1-3-14-9/h1-6H,(H,12,13)
別名:5-thiophen-2-ylpyridine-3-carboxylic acid
定義日:2009-09-18
最終更新日:2020-05-26
識別子（ID）:5-(thiophen-2-yl)pyridine-3-carboxylic acid
2J8
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
2JT
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
B41
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
BEQ
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
989
989
表記:2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID
組成式: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
別名:COMPOUND 12
定義日:2003-01-30
最終更新日:2020-05-26
識別子（ID）:2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid
9CS
9CS
表記:(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
組成式: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
別名:Kanamycin B
定義日:2007-07-13
最終更新日:2020-05-26
識別子（ID）:(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
BIT
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
BMO
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
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
BPV
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
AB1
AB1
表記:N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE
組成式:C37 H48 N4 O5
SMILES:O=C(NC(Cc1ccccc1)C(O)CC(NC(=O)C(N2C(=O)NCCC2)C(C)C)Cc3ccccc3)COc4c(cccc4C)C
InChi:InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
別名:ABT-378
定義日:2002-09-24
最終更新日:2020-05-26
識別子（ID）:(2S)-N-[(1S,3S,4S)-1-benzyl-4-{[(2,6-dimethylphenoxy)acetyl]amino}-3-hydroxy-5-phenylpentyl]-3-methyl-2-(2-oxotetrahydropyrimidin-1(2H)-yl)butanamide
AFE
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
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)
AIN
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
AM2
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)
BUI
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
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
70E
70E
表記:6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
組成式:C42 H82 O8
SMILES:C(OCC1C(C(C(C(O)O1)O)O)O)(C(C(O)CCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCC)=O
InChi:InChI=1S/C42H82O8/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-36(43)35(32-30-28-26-24-22-16-14-12-10-8-6-4-2)41(47)49-34-37-38(44)39(45)40(46)42(48)50-37/h35-40,42-46,48H,3-34H2,1-2H3/t35-,36-,37+,38-,39+,40-,42-/m1/s1
別名:C36 GLUCOSE MONOMYCOLATE
定義日:2016-08-04
最終更新日:2020-05-26
公開日:2016-11-16
識別子（ID）:6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
72B
72B
表記:[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium
組成式:C27 H29 F N5 O3 Ru S4
SMILES:O=C1c3c(C(=O)N1)c2cc(F)cn9c2c5c3c4cc(OC)ccc4n5[Ru]798(NCS)S6CCS8CC(NC)CS7CC6
InChi:InChI=1S/C18H10FN3O3.C8H17NS3.CH4NS.Ru/c1-25-8-2-3-11-9(5-8)12-14-13(17(23)22-18(14)24)10-4-7(19)6-20-15(10)16(12)21-11
別名:(3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato)(N-methyl-1,4,7-trithiacyclodecan-9-amine)ruthenium(II)-isothiocyanate
定義日:2014-12-21
最終更新日:2020-05-26
公開日:2015-01-21
識別子（ID）:[(amino-kappaN)methanethiolato](3-fluoro-9-methoxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')(N-methyl-1,4,7-trithiecan-9-amine-kappa~3~S~1~,S~4~,S~7~)ruthenium
WIN
WIN
表記:methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
組成式:C28 H36 O11
SMILES:O=C(OC)C15OCC24C1C(OC(=O)C=C(/C)C(C)C)C(=O)OC2CC3C(=C(O)C(=O)CC3(C)C4C(O)C5O)C
InChi:InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1
別名:Bruceantin
定義日:2009-02-16
最終更新日:2020-05-26
識別子（ID）:methyl (5beta,7alpha,9beta,10alpha,11alpha,12alpha,13beta,15alpha)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-3,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
WM1
WM1
表記:pyridine-2-carboxamide
組成式:C6 H6 N2 O
SMILES:O=C(N)c1ncccc1
InChi:InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
別名:Picolinamide
定義日:2013-10-16
最終更新日:2020-05-26
公開日:2015-08-12
識別子（ID）:pyridine-2-carboxamide
065
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
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
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

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件を2025-07-09に公開中

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