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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
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
XDT
XDT
表記:O-methyl-D-allothreonine
組成式:C5 H11 N O3
SMILES:NC(C(=O)O)C(OC)C
InChi:InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
定義日:2013-06-06
最終更新日:2018-01-16
識別子（ID）:O-methyl-D-allothreonine
FTZ
FTZ
表記:N-(2-chloro-6-fluorobenzyl)-5-(furan-2-yl)-2H-1,2,4-triazol-3-amine
組成式:C13 H10 Cl F N4 O
SMILES:Fc1cccc(Cl)c1CNc2nc(nn2)c3occc3
InChi:InChI=1S/C13H10ClFN4O/c14-9-3-1-4-10(15)8(9)7-16-13-17-12(18-19-13)11-5-2-6-20-11/h1-6H,7H2,(H2,16,17,18,19)
定義日:2013-09-30
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:N-(2-chloro-6-fluorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
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
85P
85P
表記:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
組成式:C16 H9 Cl F N O5 S
SMILES:c1(ccc3c(c1)c(C(O)=O)cc(c2ccc(cc2)Cl)n3)OS(F)(=O)=O
InChi:InChI=1S/C16H9ClFNO5S/c17-10-3-1-9(2-4-10)15-8-13(16(20)21)12-7-11(24-25(18,22)23)5-6-14(12)19-15/h1-8H,(H,20,21)
定義日:2017-01-05
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-(4-chlorophenyl)-6-[(fluorosulfonyl)oxy]quinoline-4-carboxylic acid
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
R92
R92
表記:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
組成式:C15 H15 Cl N2 O4 S
SMILES:C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
InChi:InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1
定義日:2017-05-11
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
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
8D4
8D4
表記:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
組成式:C9 H7 N3 O2
SMILES:OC(=O)c2c(c1ccccc1)nnn2
InChi:InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
定義日:2017-01-19
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
9XT
9XT
表記:3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
組成式:C16 H15 N7 O
SMILES:Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
定義日:2017-07-28
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
9XW
9XW
表記:~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
組成式:C19 H26 N4 O4 S
SMILES:COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
定義日:2017-07-28
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
9Y1
9Y1
表記:2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
組成式:C14 H7 F4 N3 O2 S
SMILES:c3(F)ccc(c2nn(c1nc(cs1)C(O)=O)c(C(F)(F)F)c2)cc3
InChi:InChI=1S/C14H7F4N3O2S/c15-8-3-1-7(2-4-8)9-5-11(14(16,17)18)21(20-9)13-19-10(6-24-13)12(22)23/h1-6H,(H,22,23)
定義日:2017-06-26
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
9Y2
9Y2
表記:4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
組成式:C16 H17 F2 N3 O2 S
SMILES:CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc2sccn2
InChi:InChI=1S/C16H17F2N3O2S/c1-16(2,3)8-12(22)20-13-10(17)6-9(7-11(13)18)14(23)21-15-19-4-5-24-15/h4-7H,8H2,1-3H3,(H,20,22)(H,19,21,23)
定義日:2017-07-28
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
9Y7
9Y7
表記:2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
組成式:C20 H14 F2 N4 O5 S2
SMILES:c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
InChi:InChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
定義日:2017-06-26
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
9YA
9YA
表記:2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
組成式:C30 H26 N4 O4 S2
SMILES:c1(cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3CC3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6
InChi:InChI=1S/C30H26N4O4S2/c31-40(37,38)24-13-11-19(12-14-24)15-25-27(16-20-9-10-20)34(30-32-26(18-39-30)29(35)36)33-28(25)23-8-4-7-22(17-23)21-5-2-1-3-6-21/h1-8,11-14,17-18,20H,9-10,15-16H2,(H,35,36)(H2,31,37,38)
定義日:2017-06-26
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
9YD
9YD
表記:2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
組成式:C13 H7 F2 N3 O3 S
SMILES:c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)n3)O
InChi:InChI=1S/C13H7F2N3O3S/c14-7-2-1-6(3-8(7)15)9-4-11(19)18(17-9)13-16-10(5-22-13)12(20)21/h1-5,19H,(H,20,21)
定義日:2017-06-26
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
6TY
6TY
表記:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
組成式:C14 H17 N3 O2 S
SMILES:C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
定義日:2016-06-22
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
6W4
6W4
表記:(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
組成式:C32 H34 N6 O2
SMILES:NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
InChi:InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
定義日:2016-07-08
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
A7Z
A7Z
表記:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate
組成式:C19 H15 F N2 O4 S
SMILES:S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC
InChi:InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3
定義日:2017-01-25
最終更新日:2018-01-12
公開日:2018-01-17
識別子（ID）:4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate

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