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57E
57E
表記:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
組成式:C19 H21 N3 O4 S
SMILES:CCc1c(c(nc1C(=O)n3c2cc(S(NC)(=O)=O)ccc2cc3)C)C(=O)C
InChi:InChI=1S/C19H21N3O4S/c1-5-15-17(12(3)23)11(2)21-18(15)19(24)22-9-8-13-6-7-14(10-16(13)22)27(25,26)20-4/h6-10,20-21H,5H2,1-4H3
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
57F
57F
表記:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
組成式:C21 H29 N3 O5 S
SMILES:CCc1c(C(C)=O)c(nc1C(Nc2c(cc(C)c(c2)S(N(CC)CC)(=O)=O)O)=O)C
InChi:InChI=1S/C21H29N3O5S/c1-7-15-19(14(6)25)13(5)22-20(15)21(27)23-16-11-18(12(4)10-17(16)26)30(28,29)24(8-2)9-3/h10-11,22,26H,7-9H2,1-6H3,(H,23,27)
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxy-4-methylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
57G
57G
表記:N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
組成式:C20 H27 N3 O6 S
SMILES:c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(CC)c(C(=O)CO)c(n2)C)=O
InChi:InChI=1S/C20H27N3O6S/c1-5-14-18(17(26)11-24)12(4)21-19(14)20(27)22-15-10-13(8-9-16(15)25)30(28,29)23(6-2)7-3/h8-10,21,24-25H,5-7,11H2,1-4H3,(H,22,27)
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-4-(hydroxyacetyl)-5-methyl-1H-pyrrole-2-carboxamide
5CX
5CX
表記:2'-(propan-2-yl)biphenyl-4-sulfonamide
組成式:C15 H17 N O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2ccccc2C(C)C
InChi:InChI=1S/C15H17NO2S/c1-11(2)14-5-3-4-6-15(14)12-7-9-13(10-8-12)19(16,17)18/h3-11H,1-2H3,(H2,16,17,18)
定義日:2015-09-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2'-(propan-2-yl)biphenyl-4-sulfonamide
5CZ
5CZ
表記:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
組成式:C22 H19 N5 O
SMILES:c1(ccc(cc1)Oc2ccc(cc2)C(=[N@H])N)c3cc4c(n3)cc(cc4)/C(N)=N
InChi:InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
定義日:2015-09-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2-[4-(4-carbamimidoylphenoxy)phenyl]-1H-indole-6-carboximidamide
5D0
5D0
表記:2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
組成式:C25 H32 N4 O2
SMILES:C(Oc2ccc(C=1NCCCN=1)cc2)CCCCOc3ccc(cc3)C4=NCCCN4
InChi:InChI=1S/C25H32N4O2/c1(2-18-30-22-10-6-20(7-11-22)24-26-14-4-15-27-24)3-19-31-23-12-8-21(9-13-23)25-28-16-5-17-29-25/h6-13H,1-5,14-19H2,(H,26,27)(H,28,29)
定義日:2015-09-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2,2'-[pentane-1,5-diylbis(oxybenzene-4,1-diyl)]di-1,4,5,6-tetrahydropyrimidine
5F9
5F9
表記:Arachinoyl-CoA
組成式:C41 H74 N7 O17 P3 S
SMILES:OP(O)(OC1C(OC(C1O)n2c3c(nc2)c(N)ncn3)COP(OP(OCC(C)(C)C(C(NCCC(NCCSC(CCCCCCCCCCCCCCCCCCC)=O)=O)=O)O)(=O)O)(O)=O)=O
InChi:InChI=1S/C41H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h28-30,34-36,40,51-52H,4-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/t30-,34-,35-,36-,40-/m1/s1
定義日:2015-09-18
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:S-{(3R,5S,9S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} icosanethioate (non-preferred name)
5FF
5FF
表記:(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C24 H25 F3 N4 O2
SMILES:C2(c1ccc(CC)cc1)Nc3c(cnn3C(C2)C(F)(F)F)C(=O)NCc4ccc(OC)cc4
InChi:InChI=1S/C24H25F3N4O2/c1-3-15-4-8-17(9-5-15)20-12-21(24(25,26)27)31-22(30-20)19(14-29-31)23(32)28-13-16-6-10-18(33-2)11-7-16/h4-11,14,20-21,30H,3,12-13H2,1-2H3,(H,28,32)/t20-,21+/m1/s1
定義日:2015-09-18
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(5R,7S)-5-(4-ethylphenyl)-N-(4-methoxybenzyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
5FK
5FK
表記:(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C22 H21 F4 N5 O
SMILES:C1(CC(C(F)(F)F)n2c(N1)c(cn2)C(=O)NCc3ncc(cc3)F)c4ccc(cc4)CC
InChi:InChI=1S/C22H21F4N5O/c1-2-13-3-5-14(6-4-13)18-9-19(22(24,25)26)31-20(30-18)17(12-29-31)21(32)28-11-16-8-7-15(23)10-27-16/h3-8,10,12,18-19,30H,2,9,11H2,1H3,(H,28,32)/t18-,19+/m1/s1
定義日:2015-09-20
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(5R,7S)-5-(4-ethylphenyl)-N-[(5-fluoropyridin-2-yl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
5GR
5GR
表記:N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
組成式:C28 H27 N7 O2 S2
SMILES:C(C(=O)Nc1ncc(s1)Cc2cc(ccc2)OCc3nnn(c3)Cc4ccccc4)Sc5nc(C)cc(C)n5
InChi:InChI=1S/C28H27N7O2S2/c1-19-11-20(2)31-28(30-19)38-18-26(36)32-27-29-14-25(39-27)13-22-9-6-10-24(12-22)37-17-23-16-35(34-33-23)15-21-7-4-3-5-8-21/h3-12,14,16H,13,15,17-18H2,1-2H3,(H,29,32,36)
定義日:2015-09-24
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N-(5-{3-[(1-benzyl-1H-1,2,3-triazol-4-yl)methoxy]benzyl}-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
3RT
3RT
表記:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
組成式:C24 H29 N7 O2
SMILES:n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
InChi:InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
定義日:2014-10-15
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
3Y8
3Y8
表記:3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
組成式:C45 H60 N4 O16
SMILES:CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
InChi:InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1
定義日:2014-12-10
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
41E
41E
表記:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
組成式:C22 H26 N2 O4 S
SMILES:O=C(c3sc(C(=O)N2CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C
InChi:InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26)
定義日:2015-01-09
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
41F
41F
表記:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
組成式:C17 H17 N5 O S
SMILES:O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3
InChi:InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23)
定義日:2015-01-09
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
41N
41N
表記:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
組成式:C20 H20 N2 O4
SMILES:O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C
InChi:InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
定義日:2015-01-13
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
41O
41O
表記:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
組成式:C20 H17 Cl N2 O2
SMILES:O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4
InChi:InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2
定義日:2015-01-13
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
41W
41W
表記:(1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
組成式:C26 H44 O3
SMILES:OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24+,26-/m1/s1
定義日:2015-01-27
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
4D3
4D3
表記:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
組成式:C11 H8 F N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
InChi:InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
定義日:2015-03-02
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
531
531
表記:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
組成式:C14 H19 N O
SMILES:C(c1ccccc1)N2CC(C(=O)C)CCC2
InChi:InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
定義日:2015-07-21
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
536
536
表記:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
組成式:C13 H16 N2 O
SMILES:C(N1C=C(CCC1)C(=O)N)c2ccccc2
InChi:InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16)
定義日:2015-07-21
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
56M
56M
表記:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
組成式:C19 H25 N3 O5 S
SMILES:c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
InChi:InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
BKI
BKI
表記:5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C18 H12 Br N3 O
SMILES:Brc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChi:InChI=1S/C18H12BrN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
定義日:2014-10-30
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:5-(4-bromophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BKS
BKS
表記:5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C18 H12 Cl N3 O
SMILES:Clc4ccc(c1cn(c2N=CNC(=O)c12)c3ccccc3)cc4
InChi:InChI=1S/C18H12ClN3O/c19-13-8-6-12(7-9-13)15-10-22(14-4-2-1-3-5-14)17-16(15)18(23)21-11-20-17/h1-11H,(H,20,21,23)
定義日:2014-10-30
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:5-(4-chlorophenyl)-7-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BKV
BKV
表記:7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
組成式:C18 H12 Br N3 O
SMILES:Brc1ccc(cc1)n3cc(c2C(=O)NC=Nc23)c4ccccc4
InChi:InChI=1S/C18H12BrN3O/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
定義日:2014-10-30
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:7-(4-bromophenyl)-5-phenyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
BQR
BQR
表記:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
組成式:C19 H20 N4 O3
SMILES:N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC(=O)NC
InChi:InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
定義日:2015-06-19
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide

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件を2024-08-07に公開中

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