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7W0
7W0
表記:2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
組成式:C26 H22 N2 O5
SMILES:Cc1n(Cc2ccccc2c3ccccc3)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
InChi:InChI=1S/C26H22N2O5/c1-16-23(25(31)26(27)32)24-20(12-7-13-21(24)33-15-22(29)30)28(16)14-18-10-5-6-11-19(18)17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H2,27,32)(H,29,30)
定義日:2017-01-31
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:2-[2-methyl-3-oxamoyl-1-[(2-phenylphenyl)methyl]indol-4-yl]oxyethanoic acid
7W3
7W3
表記:2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
組成式:C21 H17 F3 N2 O5
SMILES:Cc1n(Cc2ccccc2C(F)(F)F)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
InChi:InChI=1S/C21H17F3N2O5/c1-11-17(19(29)20(25)30)18-14(7-4-8-15(18)31-10-16(27)28)26(11)9-12-5-2-3-6-13(12)21(22,23)24/h2-8H,9-10H2,1H3,(H2,25,30)(H,27,28)
定義日:2017-01-31
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:2-[2-methyl-3-oxamoyl-1-[[2-(trifluoromethyl)phenyl]methyl]indol-4-yl]oxyethanoic acid
7W6
7W6
表記:2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
組成式:C20 H17 Br N2 O5
SMILES:Cc1n(Cc2cccc(Br)c2)c3cccc(OCC(O)=O)c3c1C(=O)C(N)=O
InChi:InChI=1S/C20H17BrN2O5/c1-11-17(19(26)20(22)27)18-14(6-3-7-15(18)28-10-16(24)25)23(11)9-12-4-2-5-13(21)8-12/h2-8H,9-10H2,1H3,(H2,22,27)(H,24,25)
定義日:2017-01-31
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:2-[1-[(3-bromophenyl)methyl]-2-methyl-3-oxamoyl-indol-4-yl]oxyethanoic acid
7W9
7W9
表記:2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
組成式:C24 H20 N2 O5
SMILES:Cc1n(Cc2cccc3ccccc23)c4cccc(OCC(O)=O)c4c1C(=O)C(N)=O
InChi:InChI=1S/C24H20N2O5/c1-14-21(23(29)24(25)30)22-18(10-5-11-19(22)31-13-20(27)28)26(14)12-16-8-4-7-15-6-2-3-9-17(15)16/h2-11H,12-13H2,1H3,(H2,25,30)(H,27,28)
定義日:2017-01-31
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:2-[2-methyl-1-(naphthalen-1-ylmethyl)-3-oxamoyl-indol-4-yl]oxyethanoic acid
7Y3
7Y3
表記:1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
組成式:C7 H5 Br N2 O2 S2
SMILES:Brc1sc(cc1)[S](=O)(=O)n2cccn2
InChi:InChI=1S/C7H5BrN2O2S2/c8-6-2-3-7(13-6)14(11,12)10-5-1-4-9-10/h1-5H
定義日:2017-02-08
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:1-(5-bromanylthiophen-2-yl)sulfonylpyrazole
7PR
7PR
表記:praseodymium triacetate
組成式:C6 H9 O6 Pr
SMILES:C(=O)(C)O[Pr](OC(C)=O)OC(=O)C
InChi:InChI=1S/3C2H4O2.Pr/c3*1-2(3)4
定義日:2017-09-26
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:praseodymium triacetate
87L
87L
表記:(2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
組成式:C12 H11 N O2
SMILES:OC(=O)[CH](n1cccc1)c2ccccc2
InChi:InChI=1S/C12H11NO2/c14-12(15)11(13-8-4-5-9-13)10-6-2-1-3-7-10/h1-9,11H,(H,14,15)/t11-/m0/s1
定義日:2017-05-01
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:(2~{S})-2-phenyl-2-pyrrol-1-yl-ethanoic acid
A7G
A7G
表記:1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
組成式:C25 H25 F2 N5 O
SMILES:FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
InChi:InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3
定義日:2017-07-08
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
B8N
B8N
表記:(2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
組成式:C14 H22 N3 O11 P
SMILES:CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O
InChi:InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8-,9-,10-,11+/m1/s1
定義日:2017-09-25
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:(2~{R})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
C1Z
C1Z
表記:guanosine 3'-diphosphate 5'-triphosphate
組成式:C10 H18 N5 O20 P5
SMILES:NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O)c2N1
InChi:InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
定義日:2017-11-07
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate
DYD
DYD
表記:(2S,5S)-hexane-2,5-diol
組成式:C6 H14 O2
SMILES:CC(CCC(C)O)O
InChi:InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
定義日:2017-11-15
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:(2S,5S)-hexane-2,5-diol
EC7
EC7
表記:(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
組成式:C18 H35 N3 O
SMILES:C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
InChi:InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3
定義日:2017-12-21
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
8KL
8KL
表記:9-O-3'-quinolinium propylberberine
組成式:C31 H28 N2 O4
SMILES:COc1ccc2cc3c4cc5OCOc5cc4CC[n+]3cc2c1OCCC[n+]6cccc7ccccc67
InChi:InChI=1S/C31H28N2O4/c1-34-28-10-9-22-16-27-24-18-30-29(36-20-37-30)17-23(24)11-14-33(27)19-25(22)31(28)35-15-5-13-32-12-4-7-21-6-2-3-8-26(21)32/h2-4,6-10,12,16-19H,5,11,13-15,20H2,1H3/q+2
定義日:2017-07-26
最終更新日:2018-01-19
公開日:2018-01-24
8R0
8R0
表記:(3R)-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
組成式:C17 H16 N2 O2
SMILES:CN1[CH](Cc2ccccc2)C(=O)Nc3ccccc3C1=O
InChi:InChI=1S/C17H16N2O2/c1-19-15(11-12-7-3-2-4-8-12)16(20)18-14-10-6-5-9-13(14)17(19)21/h2-10,15H,11H2,1H3,(H,18,20)/t15-/m1/s1
定義日:2017-08-29
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:(3~{R})-4-methyl-3-(phenylmethyl)-1,3-dihydro-1,4-benzodiazepine-2,5-dione
8R6
8R6
表記:(2S)-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
組成式:C22 H25 N5 O9
SMILES:CC1=C(CC(=O)NCCCC[CH](N(CC(O)=O)CC(O)=O)C(O)=O)C(=O)Oc2cc(ccc12)N=[N+]=[N-]
InChi:InChI=1S/C22H25N5O9/c1-12-14-6-5-13(25-26-23)8-17(14)36-22(35)15(12)9-18(28)24-7-3-2-4-16(21(33)34)27(10-19(29)30)11-20(31)32/h5-6,8,16H,2-4,7,9-11H2,1H3,(H,24,28)(H,29,30)(H,31,32)(H,33,34)/t16-/m0/s1
定義日:2017-08-30
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:(2~{S})-6-[2-(7-azido-4-methyl-2-oxidanylidene-chromen-3-yl)ethanoylamino]-2-[bis(2-hydroxy-2-oxoethyl)amino]hexanoic acid
8SX
8SX
表記:preaustinoid A1
組成式:C26 H36 O7
SMILES:COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CCC(=O)OC(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:InChI=1S/C26H36O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-16,31H,1,9-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
定義日:2017-09-13
最終更新日:2018-01-19
公開日:2018-01-24
8T0
8T0
表記:preaustinoid A2
組成式:C26 H34 O7
SMILES:COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O
InChi:InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
定義日:2017-09-13
最終更新日:2018-01-19
公開日:2018-01-24
8T9
8T9
表記:preaustinoid A3
組成式:C26 H32 O7
SMILES:COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
InChi:InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
定義日:2017-09-13
最終更新日:2018-01-19
公開日:2018-01-24
識別子（ID）:methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate
8TC
8TC
表記:berkeleyone A
組成式:C26 H38 O6
SMILES:COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
定義日:2017-09-14
最終更新日:2018-01-19
公開日:2018-01-24
YE5
YE5
表記:1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
組成式:C17 H16 N4 O2
SMILES:CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
InChi:InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
定義日:2016-12-16
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
J3I
J3I
表記:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
組成式:C21 H32 N6 O2
SMILES:N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
InChi:InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
定義日:2016-12-13
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
7V3
7V3
表記:(S)-(4-chlorophenyl)-phenyl-methanamine
組成式:C13 H12 Cl N
SMILES:N[CH](c1ccccc1)c2ccc(Cl)cc2
InChi:InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1
定義日:2017-01-12
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(~{S})-(4-chlorophenyl)-phenyl-methanamine
83S
83S
表記:5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
組成式:C19 H19 N O3
SMILES:C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
定義日:2016-12-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde
71R
71R
表記:dihydrostreptomycin
組成式:C21 H41 N7 O12
SMILES:CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
InChi:InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
定義日:2016-08-12
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine
9E1
9E1
表記:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide
組成式:C18 H20 N6 O4 S
SMILES:n1ncn(C(C)C)c1c3cccc(NC(=O)c2cc(ccc2OC)S(=O)(=O)N)n3
InChi:InChI=1S/C18H20N6O4S/c1-11(2)24-10-20-23-17(24)14-5-4-6-16(21-14)22-18(25)13-9-12(29(19,26)27)7-8-15(13)28-3/h4-11H,1-3H3,(H2,19,26,27)(H,21,22,25)
定義日:2017-04-21
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-methoxy-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}-5-sulfamoylbenzamide

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