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M29
M29
表記:ETHYL 3-[4-(AMINOSULFONYL)PHENYL]PROPANOATE
組成式:C11 H15 N O4 S
SMILES:O=S(=O)(c1ccc(cc1)CCC(=O)OCC)N
InChi:InChI=1S/C11H15NO4S/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)17(12,14)15/h3-4,6-7H,2,5,8H2,1H3,(H2,12,14,15)
別名:4-PROPYL BENZENESULFONAMIDE ETHYL ESTER
定義日:2006-10-30
最終更新日:2021-03-01
識別子（ID）:ethyl 3-(4-sulfamoylphenyl)propanoate
1NP
1NP
表記:1-NAPHTHOL
組成式:C10 H8 O
SMILES:Oc2cccc1ccccc12
InChi:InChI=1S/C10H8O/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11H
別名:naphthalen-1-ol
定義日:2008-11-21
最終更新日:2021-03-01
識別子（ID）:naphthalen-1-ol
1OD
1OD
表記:(4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
組成式:C31 H34 N4 O10
SMILES:O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C3N=C(OC3C)c4cccc(O)c4O
InChi:InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1
別名:fluvibactin
定義日:2013-06-17
最終更新日:2021-03-01
公開日:2013-07-31
識別子（ID）:(4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide
M3R
M3R
表記:Methyl phosphonated L-Arginine
組成式:C7 H17 N4 O4 P
SMILES:O=P(O)(NC(C(=O)O)CCCNC(=[N@H])N)C
InChi:InChI=1S/C7H17N4O4P/c1-16(14,15)11-5(6(12)13)3-2-4-10-7(8)9/h5H,2-4H2,1H3,(H,12,13)(H4,8,9,10)(H2,11,14,15)/t5-/m0/s1
別名:(2S)-5-carbamimidamido-2-[(hydroxy-methyl-phosphoryl)amino]pentanoic acid
定義日:2009-03-20
最終更新日:2021-03-01
識別子（ID）:N~2~-[(R)-hydroxy(methyl)phosphoryl]-L-arginine
1PE
1PE
表記:PENTAETHYLENE GLYCOL
組成式:C10 H22 O6
SMILES:O(CCO)CCOCCOCCOCCO
InChi:InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
別名:PEG400
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:3,6,9,12-tetraoxatetradecane-1,14-diol
M4M
M4M
表記:1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
組成式:C20 H15 N3 O7 S2
SMILES:O=S(=O)(N)c1ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N
InChi:InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-5-7-11(8-6-10)31(22,26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30)
別名:1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid
定義日:2011-10-06
最終更新日:2021-03-01
識別子（ID）:1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid
1PQ
1PQ
表記:(4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
組成式:C15 H21 N3 O
SMILES:COc1cc(N[CH](C)CCCN)c2ncccc2c1
InChi:InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1
別名:primaquine
定義日:2012-06-06
最終更新日:2021-03-01
公開日:2013-03-13
識別子（ID）:(4S)-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
M4O
M4O
表記:(2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid
組成式:C49 H80 N5 O32 P
SMILES:O=C(O)C(OC/C=C(/C)CCC=C(/C)C)COP(=O)(O)OC5OC(C(=O)N)C(O)(C)C(OC(=O)N)C5OC4OC(COC1OC(C(O)C(O)C1O)CO)C(OC3OC(C)C(OC2OC(C(=O)N)C(O)C(O)C2O)C(O)C3NC(=O)C)C(O)C4NC(=O)C
InChi:InChI=1S/C49H80N5O32P/c1-16(2)9-8-10-17(3)11-12-74-23(42(68)69)15-76-87(72,73)86-47-37(38(85-48(52)70)49(7,71)39(84-47)41(51)67)83-44-25(54-20(6)57)28(60)35(22(79-44)14-75-45-32(64)29(61)26(58)21(13-55)78-45)81-43-24(53-19(5)56)27(59)34(18(4)77-43)80-46-33(65)30(62)31(63)36(82-46)40(50)66/h9,11,18,21-39,43-47,55,58-65,71H,8,10,12-15H2,1-7H3,(H2,50,66)(H2,51,67)(H2,52,70)(H,53,56)(H,54,57)(H,68,69)(H,72,73)/b17-11-/t18-,21-,22-,23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,38-,39-,43+,44+,45-,46-,47-,49+/m1/s1
別名:Neryl Moenomycin A
定義日:2008-02-28
最終更新日:2021-03-01
識別子（ID）:(2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2R,3R,4S,5R,6S)-6-carbamoyl-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}propanoic acid (non-preferred name)
1PV
1PV
表記:[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
組成式:C27 H25 B F2 N2 O6 S
SMILES:Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
InChi:InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33)
別名:GSK5852
定義日:2013-04-23
最終更新日:2021-03-01
公開日:2013-05-08
識別子（ID）:[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid
1QK
1QK
表記:3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
組成式:C21 H29 N6 O2
SMILES:n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
InChi:InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1
別名:DINACICLIB
定義日:2013-04-26
最終更新日:2021-03-01
識別子（ID）:3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium
1QW
1QW
表記:(2R)-2,3-dihydroxypropyl dodecanoate
組成式:C15 H30 O4
SMILES:O=C(OCC(O)CO)CCCCCCCCCCC
InChi:InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1
別名:1-Lauroyl-rac-glycerol
定義日:2013-05-01
最終更新日:2021-03-01
公開日:2013-09-18
識別子（ID）:(2R)-2,3-dihydroxypropyl dodecanoate
1R4
1R4
表記:L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine
組成式:C18 H22 N4 O9 S
SMILES:O=[N+]([O-])c1ccc(C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1
InChi:InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1
別名:S-(4-nitrophenacyl)glutathione
定義日:2013-01-22
最終更新日:2021-03-01
公開日:2013-04-24
識別子（ID）:L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine
1SQ
1SQ
表記:ISOQUINOLIN-1-AMINE
組成式:C9 H8 N2
SMILES:n1c(c2c(cc1)cccc2)N
InChi:InChI=1S/C9H8N2/c10-9-8-4-2-1-3-7(8)5-6-11-9/h1-6H,(H2,10,11)
別名:1-AMINO-ISOQUINOLINE
定義日:2007-01-12
最終更新日:2021-03-01
識別子（ID）:isoquinolin-1-amine
1SZ
1SZ
表記:N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide
組成式:C58 H71 N21 O10
SMILES:O=C(NCCCN(C)C)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)CCCNC(=O)c5cc(cn5C)NC(=O)c8nc(NC(=O)c7cc(NC(=O)c6nccn6C)cn7C)cn8C
InChi:InChI=1S/C58H71N21O10/c1-71(2)19-12-16-59-47(80)14-17-62-52(83)41-22-35(28-73(41)4)64-54(85)43-25-37(30-76(43)7)66-55(86)44-24-36(29-77(44)8)65-53(84)42-21-34(27-75(42)6)63-48(81)13-11-15-61-51(82)40-23-38(31-74(40)5)68-58(89)50-69-46(33-79(50)10)70-56(87)45-26-39(32-78(45)9)67-57(88)49-60-18-20-72(49)3/h18,20-33H,11-17,19H2,1-10H3,(H,59,80)(H,61,82)(H,62,83)(H,63,81)(H,64,85)(H,65,84)(H,66,86)(H,67,88)(H,68,89)(H,70,87)
別名:PYRROLE-IMIDAZOLE POLYAMIDE
定義日:2013-07-08
最終更新日:2021-03-01
公開日:2013-07-17
識別子（ID）:N-(5-{[4-({5-[(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-imidazole-2-carboxamide
1TB
1TB
表記:METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE
組成式:C15 H17 N5 O6 S
SMILES:O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C
InChi:InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22)
別名:TRIBENURON METHYL
定義日:2004-07-01
最終更新日:2021-03-01
識別子（ID）:methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate
1UN
1UN
表記:2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE
組成式:C32 H45 N3 O4 S
SMILES:O=C(c1cccc(O)c1C)NC(CSc2ccccc2)C(O)CN4C(C(=O)NC(C)(C)C)CC3CCCCC3C4
InChi:InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
別名:NELFINAVIR MESYLATE AG1343
定義日:1999-07-08
最終更新日:2021-03-01
識別子（ID）:(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamide
MB5
MB5
表記:(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
組成式:C21 H24 Cl N3 O
SMILES:N2C(=O)C61CCCN1CC23C(C(c5c(C3)c4c(cc(cc4)Cl)n5)(C)C)C6
InChi:InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1
別名:malbrancheamide B
定義日:2017-07-17
最終更新日:2021-03-01
公開日:2017-08-16
識別子（ID）:(5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one
MBC
MBC
表記:2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-FURYL)-1H-BENZIMIDAZOLE-5-CARBOXIMIDAMIDE
組成式:C19 H16 N6 O
SMILES:n2c1c(ccc(C(=[N@H])N)c1)nc2c3oc(cc3)c4ccc(C(=[N@H])N)cc4
InChi:InChI=1S/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)
別名:DB 293
定義日:2006-08-18
最終更新日:2021-03-01
識別子（ID）:2-[5-(4-carbamimidoylphenyl)furan-2-yl]-1H-benzimidazole-5-carboximidamide
1WF
1WF
表記:4-[(2S)-2-(methylamino)propyl]phenol
組成式:C10 H15 N O
SMILES:Oc1ccc(cc1)CC(NC)C
InChi:InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1
別名:4-Hydroxymethamphetamine
定義日:2013-07-05
最終更新日:2021-03-01
公開日:2013-12-11
識別子（ID）:4-[(2S)-2-(methylamino)propyl]phenol
1WO
1WO
表記:(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
組成式:C20 H26 O3
SMILES:O=C2C(=CC1=CC(=O)C3C(C1=C2O)(CCCC3(C)C)C)C(C)C
InChi:InChI=1S/C20H26O3/c1-11(2)13-9-12-10-14(21)18-19(3,4)7-6-8-20(18,5)15(12)17(23)16(13)22/h9-11,18,23H,6-8H2,1-5H3/t18-,20+/m0/s1
別名:taxodione
定義日:2014-02-24
最終更新日:2021-03-01
公開日:2014-07-02
識別子（ID）:(5beta)-11-hydroxyabieta-7,9(11),13-triene-6,12-dione
MC5
MC5
表記:(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
組成式:C21 H16 F N O3 S
SMILES:Fc1ccccc1COc3ccc2cc(ccc2c3)CC4SC(=O)NC4=O
InChi:InChI=1S/C21H16FNO3S/c22-18-4-2-1-3-16(18)12-26-17-8-7-14-9-13(5-6-15(14)11-17)10-19-20(24)23-21(25)27-19/h1-9,11,19H,10,12H2,(H,23,24,25)/t19-/m0/s1
別名:Netoglitazone
定義日:2011-06-22
最終更新日:2021-03-01
識別子（ID）:(5S)-5-({6-[(2-fluorobenzyl)oxy]naphthalen-2-yl}methyl)-1,3-thiazolidine-2,4-dione
MC8
MC8
表記:2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(1S)-2-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-1-formylethyl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid
組成式:C23 H28 N10 O13 S2
SMILES:O=C(O)C(ON=C(c1nc(sc1)N)C(=O)NC(C=O)C/N=C4OOS(O)(N3N=C(c2ncc(O)c(O)c2)N(C3=O)CC(O)CO)N4)(C)C
InChi:InChI=1S/C23H28N10O13S2/c1-23(2,19(40)41)45-30-16(13-9-47-20(24)28-13)18(39)27-10(7-34)4-26-21-31-48(43,46-44-21)33-22(42)32(6-11(36)8-35)17(29-33)12-3-14(37)15(38)5-25-12/h3,5,7,9-11,35-36,38,43H,4,6,8H2,1-2H3,(H2,24,28)(H,25,37)(H,26,31)(H,27,39)(H,40,41)/b30-16-/t10-,11+/m0/s1
別名:MC-1
定義日:2010-10-26
最終更新日:2021-03-01
識別子（ID）:2-({[(1Z)-1-(2-amino-1,3-thiazol-4-yl)-2-{[(2S)-1-{[(3R,5Z)-3-{4-[(2R)-2,3-dihydroxypropyl]-3-(4,5-dihydroxypyridin-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}-3-hydroxy-1,2,3lambda~4~,4-dioxathiazolidin-5-ylidene]amino}-3-oxopropan-2-yl]amino}-2-oxoethylidene]amino}oxy)-2-methylpropanoic acid
MCG
MCG
表記:(S)-(ALPHA)-METHYL-4-CARBOXYPHENYLGLYCINE
組成式:C10 H11 N O4
SMILES:O=C(O)C(N)(c1ccc(C(=O)O)cc1)C
InChi:InChI=1S/C10H11NO4/c1-10(11,9(14)15)7-4-2-6(3-5-7)8(12)13/h2-5H,11H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
別名:4-(1-AMINO-1-CARBOXY-ETHYL)-BENZOIC ACID
定義日:2002-01-07
最終更新日:2021-03-01
識別子（ID）:4-[(1S)-1-amino-1-carboxyethyl]benzoic acid
MD2
MD2
表記:N,N'-BIS(2,3-BUTADIENYL)-1,4-BUTANE-DIAMINE
組成式:C12 H20 N2
SMILES:C(=CCNCCCCNC/C=C=C)=C
InChi:InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h5-6,13-14H,1-2,7-12H2
別名:MDL72527
定義日:1999-08-03
最終更新日:2021-03-01
識別子（ID）:N,N'-dibuta-2,3-dien-1-ylbutane-1,4-diamine
1YN
1YN
表記:2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one
組成式:C35 H38 Cl2 N8 O4
SMILES:O=C1N(N=CN1c2ccc(cc2)N7CCN(c6ccc(OCC3OC(OC3)(c4ccc(Cl)cc4Cl)Cn5ncnc5)cc6)CC7)C(C)CC
InChi:InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25-,31+,35+/m1/s1
別名:Itraconazole
定義日:2013-08-05
最終更新日:2021-03-01
公開日:2014-01-29
識別子（ID）:2-[(2R)-butan-2-yl]-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

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件を2025-07-16に公開中

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