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FHY
FHY
表記:(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
組成式:C20 H32 N2 O13
SMILES:CC(=O)NC2C(OC)OC1COC(OC1C2OC3OC(CO)C(C(C3NC(C)=O)O)O)(C)C(O)=O
InChi:InChI=1S/C20H32N2O13/c1-7(24)21-11-14(27)13(26)9(5-23)32-18(11)34-16-12(22-8(2)25)17(30-4)33-10-6-31-20(3,19(28)29)35-15(10)16/h9-18,23,26-27H,5-6H2,1-4H3,(H,21,24)(H,22,25)(H,28,29)/t9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,20+/m1/s1
定義日:2018-04-02
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:(2S,4aR,6R,7S,8R,8aS)-7-(acetylamino)-6-({2-(acetylamino)-3-O-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-4,6-O-[(1S)-1-carboxylic acidethylidene]-2-deoxy-beta-D-mannopyranosyl}oxy)-8-{[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]oxy}-2-methylhexahydro-2H-pyrano[3,2-d][1,3]dioxine-2-carboxylic acid
FTJ
FTJ
表記:(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
組成式:C17 H13 Cl N2 O4
SMILES:OC(=O)C(Oc3ccc(Oc2nc1c(cc(cc1)Cl)nc2)cc3)C
InChi:InChI=1S/C17H13ClN2O4/c1-10(17(21)22)23-12-3-5-13(6-4-12)24-16-9-19-15-8-11(18)2-7-14(15)20-16/h2-10H,1H3,(H,21,22)/t10-/m1/s1
定義日:2018-04-17
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
FTV
FTV
表記:(2R)-2-(2,4-dichlorophenoxy)propanoic acid
組成式:C9 H8 Cl2 O3
SMILES:Clc1c(ccc(c1)Cl)OC(C)C(O)=O
InChi:InChI=1S/C9H8Cl2O3/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3,(H,12,13)/t5-/m1/s1
定義日:2018-04-17
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:(2R)-2-(2,4-dichlorophenoxy)propanoic acid
6LA
6LA
表記:methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
組成式:C12 H19 N O8
SMILES:CC(=O)NC2C(O)C1OC(C(O)=O)(C)OCC1OC2OC
InChi:InChI=1S/C12H19NO8/c1-5(14)13-7-8(15)9-6(20-10(7)18-3)4-19-12(2,21-9)11(16)17/h6-10,15H,4H2,1-3H3,(H,13,14)(H,16,17)/t6-,7+,8-,9-,10-,12+/m1/s1
定義日:2016-04-28
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
8NL
8NL
表記:(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
組成式:C23 H22 Cl F3 O2
SMILES:Cc1c(COC(=O)[CH]2[CH](C=C(Cl)C(F)(F)F)C2(C)C)cccc1c3ccccc3
InChi:InChI=1S/C23H22ClF3O2/c1-14-16(10-7-11-17(14)15-8-5-4-6-9-15)13-29-21(28)20-18(22(20,2)3)12-19(24)23(25,26)27/h4-12,18,20H,13H2,1-3H3/t18-,20+/m0/s1
定義日:2017-08-11
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:(2-methyl-3-phenyl-phenyl)methyl (1~{S})-3-[(~{E})-2-chloranyl-3,3,3-tris(fluoranyl)prop-1-enyl]-2,2-dimethyl-cyclopropane-1-carboxylate
9T6
9T6
表記:4-[[(1S,3R)-5-oxidanyl-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
組成式:C18 H22 N4 O2
SMILES:NC(=O)c1cnc2[nH]ccc2c1N[CH]3[CH]4CC5C[CH]3CC(O)(C5)C4
InChi:InChI=1S/C18H22N4O2/c19-16(23)13-8-21-17-12(1-2-20-17)15(13)22-14-10-3-9-4-11(14)7-18(24,5-9)6-10/h1-2,8-11,14,24H,3-7H2,(H2,19,23)(H2,20,21,22)/t9-,10-,11+,14-,18-
定義日:2018-07-25
最終更新日:2018-08-10
公開日:2018-08-15
識別子（ID）:4-[[(1~{S},3~{R})-5-oxidanyl-2-adamantyl]amino]-1~{H}-pyrrolo[2,3-b]pyridine-5-carboxamide
TX7
TX7
表記:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
組成式:C21 H13 Br3 N2 O5
SMILES:O=[N+]([O-])c1c(cccc1)C(NCc2c(c(cc(c2)Br)Br)OC(c3ccc(Br)cc3)=O)=O
InChi:InChI=1S/C21H13Br3N2O5/c22-14-7-5-12(6-8-14)21(28)31-19-13(9-15(23)10-17(19)24)11-25-20(27)16-3-1-2-4-18(16)26(29)30/h1-10H,11H2,(H,25,27)
定義日:2018-04-23
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2,4-dibromo-6-{[(2-nitrobenzene-1-carbonyl)amino]methyl}phenyl 4-bromobenzoate
AW7
AW7
表記:2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
組成式:C13 H10 N4 O
SMILES:[nH]1ccc(n1)c2ccc(Oc3ncccn3)cc2
InChi:InChI=1S/C13H10N4O/c1-7-14-13(15-8-1)18-11-4-2-10(3-5-11)12-6-9-16-17-12/h1-9H,(H,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[4-(1~{H}-pyrazol-3-yl)phenoxy]pyrimidine
AWA
AWA
表記:(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
組成式:C12 H12 N2 O4
SMILES:COc1ccc(cc1)[CH]2CC(=NC(=O)N2)C(O)=O
InChi:InChI=1S/C12H12N2O4/c1-18-8-4-2-7(3-5-8)9-6-10(11(15)16)14-12(17)13-9/h2-5,9H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m1/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(6~{R})-6-(4-methoxyphenyl)-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-4-carboxylic acid
AWG
AWG
表記:~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
組成式:C13 H12 N4
SMILES:Nc1ccccc1Nc2[nH]c3ccccc3n2
InChi:InChI=1S/C13H12N4/c14-9-5-1-2-6-10(9)15-13-16-11-7-3-4-8-12(11)17-13/h1-8H,14H2,(H2,15,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}2-(1~{H}-benzimidazol-2-yl)benzene-1,2-diamine
AWP
AWP
表記:1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
組成式:C14 H21 N3 O
SMILES:O=C(NCCc1ccncc1)NC2CCCCC2
InChi:InChI=1S/C14H21N3O/c18-14(17-13-4-2-1-3-5-13)16-11-8-12-6-9-15-10-7-12/h6-7,9-10,13H,1-5,8,11H2,(H2,16,17,18)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-cyclohexyl-3-(2-pyridin-4-ylethyl)urea
AWV
AWV
表記:3-(azepan-1-ylmethyl)-1~{H}-indole
組成式:C15 H20 N2
SMILES:C1CCCN(CC1)Cc2c[nH]c3ccccc23
InChi:InChI=1S/C15H20N2/c1-2-6-10-17(9-5-1)12-13-11-16-15-8-4-3-7-14(13)15/h3-4,7-8,11,16H,1-2,5-6,9-10,12H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:3-(azepan-1-ylmethyl)-1~{H}-indole
AWY
AWY
表記:~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
組成式:C15 H17 N O2
SMILES:COc1ccc2cccc(CCNC(C)=O)c2c1
InChi:InChI=1S/C15H17NO2/c1-11(17)16-9-8-13-5-3-4-12-6-7-14(18-2)10-15(12)13/h3-7,10H,8-9H2,1-2H3,(H,16,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-[2-(7-methoxynaphthalen-1-yl)ethyl]ethanamide
AXG
AXG
表記:1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
組成式:C16 H20 N2
SMILES:C1CN(CCC1n2cccc2)Cc3ccccc3
InChi:InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-(phenylmethyl)-4-pyrrol-1-yl-piperidine
AXS
AXS
表記:1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
組成式:C12 H16 F N O
SMILES:Fc1ccc(CNC[CH]2CCCO2)cc1
InChi:InChI=1S/C12H16FNO/c13-11-5-3-10(4-6-11)8-14-9-12-2-1-7-15-12/h3-6,12,14H,1-2,7-9H2/t12-/m1/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-(4-fluorophenyl)-~{N}-[[(2~{R})-oxolan-2-yl]methyl]methanamine
AXV
AXV
表記:1~{H}-benzimidazol-2-ylcyanamide
組成式:C8 H6 N4
SMILES:N#CNc1[nH]c2ccccc2n1
InChi:InChI=1S/C8H6N4/c9-5-10-8-11-6-3-1-2-4-7(6)12-8/h1-4H,(H2,10,11,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1~{H}-benzimidazol-2-ylcyanamide
ZUI
ZUI
表記:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
組成式:C22 H23 Cl N4 O3
SMILES:CC1=CN(C2CCN(CC2)Cc3cncc(Oc4cccc(Cl)c4)c3)C(=O)NC1=O
InChi:InChI=1S/C22H23ClN4O3/c1-15-13-27(22(29)25-21(15)28)18-5-7-26(8-6-18)14-16-9-20(12-24-11-16)30-19-4-2-3-17(23)10-19/h2-4,9-13,18H,5-8,14H2,1H3,(H,25,28,29)
定義日:2017-04-25
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-[1-[[5-(3-chloranylphenoxy)pyridin-3-yl]methyl]piperidin-4-yl]-5-methyl-pyrimidine-2,4-dione
AYJ
AYJ
表記:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
組成式:C9 H18 N2 O3 S
SMILES:C[S](=O)(=O)N(CC(N)=O)C1CCCCC1
InChi:InChI=1S/C9H18N2O3S/c1-15(13,14)11(7-9(10)12)8-5-3-2-4-6-8/h8H,2-7H2,1H3,(H2,10,12)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[cyclohexyl(methylsulfonyl)amino]ethanamide
AYS
AYS
表記:2-[(4-chlorophenyl)amino]benzamide
組成式:C13 H11 Cl N2 O
SMILES:NC(=O)c1ccccc1Nc2ccc(Cl)cc2
InChi:InChI=1S/C13H11ClN2O/c14-9-5-7-10(8-6-9)16-12-4-2-1-3-11(12)13(15)17/h1-8,16H,(H2,15,17)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-[(4-chlorophenyl)amino]benzamide
AYV
AYV
表記:1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
組成式:C11 H16 N2 O3
SMILES:CC(CO)(CO)NC(=O)Nc1ccccc1
InChi:InChI=1S/C11H16N2O3/c1-11(7-14,8-15)13-10(16)12-9-5-3-2-4-6-9/h2-6,14-15H,7-8H2,1H3,(H2,12,13,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:1-[2-methyl-1,3-bis(oxidanyl)propan-2-yl]-3-phenyl-urea
ZW2
ZW2
表記:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
組成式:C13 H10 N2 O3 S
SMILES:C1(=O)N(C(=O)Nc2c1cc(s2)Cc3ccccc3)O
InChi:InChI=1S/C13H10N2O3S/c16-12-10-7-9(6-8-4-2-1-3-5-8)19-11(10)14-13(17)15(12)18/h1-5,7,18H,6H2,(H,14,17)
定義日:2017-08-16
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:6-benzyl-3-hydroxythieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
B0A
B0A
表記:~{N}-cyclohexyl-2-phenoxy-ethanamide
組成式:C14 H19 N O2
SMILES:O=C(COc1ccccc1)NC2CCCCC2
InChi:InChI=1S/C14H19NO2/c16-14(15-12-7-3-1-4-8-12)11-17-13-9-5-2-6-10-13/h2,5-6,9-10,12H,1,3-4,7-8,11H2,(H,15,16)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:~{N}-cyclohexyl-2-phenoxy-ethanamide
B0G
B0G
表記:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
組成式:C13 H17 N O3
SMILES:OC1CCN(CC1)C(=O)OCc2ccccc2
InChi:InChI=1S/C13H17NO3/c15-12-6-8-14(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:(phenylmethyl) 4-oxidanylpiperidine-1-carboxylate
B0J
B0J
表記:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
組成式:C14 H21 N O2
SMILES:CC1(C)C[CH](CCO1)NCc2ccc(O)cc2
InChi:InChI=1S/C14H21NO2/c1-14(2)9-12(7-8-17-14)15-10-11-3-5-13(16)6-4-11/h3-6,12,15-16H,7-10H2,1-2H3/t12-/m0/s1
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:4-[[[(4~{S})-2,2-dimethyloxan-4-yl]amino]methyl]phenol
B0V
B0V
表記:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide
組成式:C12 H17 N O2
SMILES:COCC(=O)Nc1c(C)cc(C)cc1C
InChi:InChI=1S/C12H17NO2/c1-8-5-9(2)12(10(3)6-8)13-11(14)7-15-4/h5-6H,7H2,1-4H3,(H,13,14)
定義日:2017-07-28
最終更新日:2018-08-03
公開日:2018-08-08
識別子（ID）:2-methoxy-~{N}-(2,4,6-trimethylphenyl)ethanamide

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