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E8H
E8H
表記:1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
組成式:C27 H32 N4 O6
SMILES:COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25
InChi:InChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1
定義日:2018-03-02
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione
E8N
E8N
表記:1-ethyl-1-methyl-cyclohexane
組成式:C9 H18
SMILES:CCC1(C)CCCCC1
InChi:InChI=1S/C9H18/c1-3-9(2)7-5-4-6-8-9/h3-8H2,1-2H3
定義日:2018-03-04
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:1-ethyl-1-methyl-cyclohexane
E8W
E8W
表記:2-[methoxy(methyl)phosphoryl]oxypropane
組成式:C5 H13 O3 P
SMILES:CO[P](C)(=O)OC(C)C
InChi:InChI=1S/C5H13O3P/c1-5(2)8-9(4,6)7-3/h5H,1-4H3/t9-/m0/s1
定義日:2018-03-05
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-[methoxy(methyl)phosphoryl]oxypropane
E9W
E9W
表記:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
組成式:C15 H18 N9 O4 S
SMILES:Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12
InChi:InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1
定義日:2018-03-12
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
EAW
EAW
表記:N-(2-bromophenyl)pyrrolidine-1-sulfonamide
組成式:C10 H13 Br N2 O2 S
SMILES:Brc1ccccc1N[S](=O)(=O)N2CCCC2
InChi:InChI=1S/C10H13BrN2O2S/c11-9-5-1-2-6-10(9)12-16(14,15)13-7-3-4-8-13/h1-2,5-6,12H,3-4,7-8H2
定義日:2018-03-12
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:~{N}-(2-bromophenyl)pyrrolidine-1-sulfonamide
EJK
EJK
表記:4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
組成式:C19 H14 Cl F4 N O6
SMILES:OC[CH]1O[CH](Oc2ccc(cc2Cl)c3c(F)c(F)c(C#N)c(F)c3F)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C19H14ClF4NO6/c20-8-3-6(11-14(23)12(21)7(4-25)13(22)15(11)24)1-2-9(8)30-19-18(29)17(28)16(27)10(5-26)31-19/h1-3,10,16-19,26-29H,5H2/t10-,16-,17+,18+,19+/m1/s1
定義日:2018-03-23
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:4-[3-chloranyl-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]-2,3,5,6-tetrakis(fluoranyl)benzenecarbonitrile
EJN
EJN
表記:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
組成式:C18 H15 F5 O6
SMILES:OC[CH]1O[CH](Oc2ccc(cc2)c3c(F)c(F)c(F)c(F)c3F)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C18H15F5O6/c19-10-9(11(20)13(22)14(23)12(10)21)6-1-3-7(4-2-6)28-18-17(27)16(26)15(25)8(5-24)29-18/h1-4,8,15-18,24-27H,5H2/t8-,15-,16+,17+,18+/m1/s1
定義日:2018-03-23
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:(2~{R},3~{S},4~{S},5~{S},6~{R})-2-(hydroxymethyl)-6-[4-[2,3,4,5,6-pentakis(fluoranyl)phenyl]phenoxy]oxane-3,4,5-triol
F81
F81
表記:2-bromo-6-methoxyphenol
組成式:C7 H7 Br O2
SMILES:c1(c(cccc1OC)Br)O
InChi:InChI=1S/C7H7BrO2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,9H,1H3
定義日:2018-03-12
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-bromo-6-methoxyphenol
F8J
F8J
表記:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
組成式:C30 H39 N7 O S
SMILES:n1(c3cc(ccc3c(c1)CN2CCN(C)CC2)NC(=S)NCCc4cnc5ccccc45)CC(=O)NC(C)C
InChi:InChI=1S/C30H39N7OS/c1-21(2)33-29(38)20-37-19-23(18-36-14-12-35(3)13-15-36)26-9-8-24(16-28(26)37)34-30(39)31-11-10-22-17-32-27-7-5-4-6-25(22)27/h4-9,16-17,19,21,32H,10-15,18,20H2,1-3H3,(H,33,38)(H2,31,34,39)
定義日:2018-03-15
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:2-{6-({[2-(1H-indol-3-yl)ethyl]carbamothioyl}amino)-3-[(4-methylpiperazin-1-yl)methyl]-1H-indol-1-yl}-N-(propan-2-yl)acetamide
F9G
F9G
表記:5-bromo-2-methoxyphenol
組成式:C7 H7 Br O2
SMILES:c1(c(ccc(c1)Br)OC)O
InChi:InChI=1S/C7H7BrO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,1H3
定義日:2018-03-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:5-bromo-2-methoxyphenol
X
X
表記:2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
組成式:C27 H27 N5 O14 P
SMILES:P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C=4C(Oc5c6C7C8O)=O)OC
InChi:InChI=1S/C27H26N5O14P/c1-41-11-5-12-17(21-16(11)8-2-3-9(33)15(8)25(37)45-21)18-20(35)24(46-26(18)44-12)32-7-31(22-19(32)23(36)30-27(28)29-22)14-4-10(34)13(43-14)6-42-47(38,39)40/h5,7,10,13-14,18,20,24,26,34-35H,2-4,6H2,1H3,(H4-,28,29,30,36,38,39,40)/p+1/t10-,13+,14+,18+,20+,24+,26-/m0/s1
定義日:1999-07-08
最終更新日:2019-03-15
識別子（ID）:2'-deoxy-7-[(6aS,8R,9R,9aR)-9-hydroxy-4-methoxy-1,11-dioxo-1,2,3,6a,8,9,9a,11-octahydrocyclopenta[c]furo[3',2':4,5]furo[2,3-h][1]benzopyran-8-yl]guanosine 5'-(dihydrogen phosphate)
YT4
YT4
表記:methyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
組成式:C12 H15 N O4 S
SMILES:COC(=O)[CH](CS)NC(=O)OCc1ccccc1
InChi:InChI=1S/C12H15NO4S/c1-16-11(14)10(8-18)13-12(15)17-7-9-5-3-2-4-6-9/h2-6,10,18H,7-8H2,1H3,(H,13,15)/t10-/m0/s1
定義日:2018-03-20
最終更新日:2019-03-15
公開日:2019-03-20
識別子（ID）:methyl (2~{R})-2-(phenylmethoxycarbonylamino)-3-sulfanyl-propanoate
HLJ
HLJ
表記:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
組成式:C25 H22 Cl2 F N5 O
SMILES:N(Cc1cc(c(cc1)Cl)Cl)C(=O)c4cc(c2c(C)nc(cc2)F)cc(CN3C(=N)N(C)C=C3)c4
InChi:InChI=1S/C25H22Cl2FN5O/c1-15-20(4-6-23(28)31-15)18-9-17(14-33-8-7-32(2)25(33)29)10-19(12-18)24(34)30-13-16-3-5-21(26)22(27)11-16/h3-12,29H,13-14H2,1-2H3,(H,30,34)/b29-25+
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[(3,4-dichlorophenyl)methyl]-3-(6-fluoro-2-methylpyridin-3-yl)-5-{[(2E)-2-imino-3-methyl-2,3-dihydro-1H-imidazol-1-yl]methyl}benzamide
HLM
HLM
表記:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
組成式:C19 H21 Cl N4 O
SMILES:c2(cc(C(=O)NC(C)c1cccc(c1)Cl)ccc2)CNC3=NCCN3
InChi:InChI=1S/C19H21ClN4O/c1-13(15-5-3-7-17(20)11-15)24-18(25)16-6-2-4-14(10-16)12-23-19-21-8-9-22-19/h2-7,10-11,13H,8-9,12H2,1H3,(H,24,25)(H2,21,22,23)/t13-/m0/s1
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:N-[(1S)-1-(3-chlorophenyl)ethyl]-3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}benzamide
HLP
HLP
表記:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
組成式:C9 H8 N2 O3
SMILES:n1(cncc1)Cc2ccc(C(=O)O)o2
InChi:InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:5-[(1H-imidazol-1-yl)methyl]furan-2-carboxylic acid
HLS
HLS
表記:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
組成式:C20 H23 F N4 O3
SMILES:N(C(=O)c1cc(c(F)cc1)CNC2=NCCN2)Cc3cc(cc(c3)OC)OC
InChi:InChI=1S/C20H23FN4O3/c1-27-16-7-13(8-17(10-16)28-2)11-24-19(26)14-3-4-18(21)15(9-14)12-25-20-22-5-6-23-20/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,26)(H2,22,23,25)
定義日:2018-07-11
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:3-{[(4,5-dihydro-1H-imidazol-2-yl)amino]methyl}-N-[(3,5-dimethoxyphenyl)methyl]-4-fluorobenzamide
HV4
HV4
表記:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
組成式:C13 H9 N O2 S2
SMILES:C(#C)COc1ccc(cc1)C=C2/SC(=S)NC2=O
InChi:InChI=1S/C13H9NO2S2/c1-2-7-16-10-5-3-9(4-6-10)8-11-12(15)14-13(17)18-11/h1,3-6,8H,7H2,(H,14,15,17)/b11-8-
定義日:2018-07-23
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:(5Z)-5-({4-[(prop-2-yn-1-yl)oxy]phenyl}methylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
KWD
KWD
表記:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
組成式:C12 H7 Cl2 N3 O S
SMILES:Clc1ccc(cc1Cl)c2csc(NC(=O)CC#N)n2
InChi:InChI=1S/C12H7Cl2N3OS/c13-8-2-1-7(5-9(8)14)10-6-19-12(16-10)17-11(18)3-4-15/h1-2,5-6H,3H2,(H,16,17,18)
定義日:2019-01-18
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:2-cyano-~{N}-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]ethanamide
KWP
KWP
表記:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
組成式:C17 H16 Cl2 N4 O2
SMILES:OCC[CH]1CN(N=C1NC(=O)c2ccncc2)c3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C17H16Cl2N4O2/c18-14-2-1-13(9-15(14)19)23-10-12(5-8-24)16(22-23)21-17(25)11-3-6-20-7-4-11/h1-4,6-7,9,12,24H,5,8,10H2,(H,21,22,25)/t12-/m0/s1
定義日:2019-01-22
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:~{N}-[(4~{S})-2-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydropyrazol-5-yl]pyridine-4-carboxamide
KKY
KKY
表記:6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C21 H28 F N3
SMILES:c3(cc(CCC1N(CCC1)C)cc(CCc2cc(cc(N)n2)C)c3)F
InChi:InChI=1S/C21H28FN3/c1-15-10-19(24-21(23)11-15)7-5-16-12-17(14-18(22)13-16)6-8-20-4-3-9-25(20)2/h10-14,20H,3-9H2,1-2H3,(H2,23,24)/t20-/m1/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
KL1
KL1
表記:6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
組成式:C19 H25 F2 N3
SMILES:c2(CCc1cc(C)cc(n1)N)cc(CCCN(C)C)cc(c2F)F
InChi:InChI=1S/C19H25F2N3/c1-13-9-16(23-18(22)10-13)7-6-15-11-14(5-4-8-24(2)3)12-17(20)19(15)21/h9-12H,4-8H2,1-3H3,(H2,22,23)
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-(2-{5-[3-(dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
KL4
KL4
表記:6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C20 H26 F N3
SMILES:c1(nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3NCCC3)N
InChi:InChI=1S/C20H26FN3/c1-14-9-19(24-20(22)10-14)7-5-16-11-15(12-17(21)13-16)4-6-18-3-2-8-23-18/h9-13,18,23H,2-8H2,1H3,(H2,22,24)/t18-/m1/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
KL7
KL7
表記:6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
組成式:C19 H25 F2 N3
SMILES:CN(C)CCCc1c(c(c(cc1)F)CCc2cc(cc(n2)N)C)F
InChi:InChI=1S/C19H25F2N3/c1-13-11-15(23-18(22)12-13)7-8-16-17(20)9-6-14(19(16)21)5-4-10-24(2)3/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H2,22,23)
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-(2-{3-[3-(dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine
KLA
KLA
表記:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C20 H25 F2 N3
SMILES:c1(N)nc(cc(c1)C)CCc2cc(cc(c2)F)CCC3CC(CN3)F
InChi:InChI=1S/C20H25F2N3/c1-13-6-19(25-20(23)7-13)5-3-15-8-14(9-16(21)10-15)2-4-18-11-17(22)12-24-18/h6-10,17-18,24H,2-5,11-12H2,1H3,(H2,23,25)/t17-,18+/m0/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
KLD
KLD
表記:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
組成式:C21 H27 F2 N3
SMILES:c1(cc(cc(c1)CCc2cc(cc(n2)N)C)CCC3CC(CN3C)F)F
InChi:InChI=1S/C21H27F2N3/c1-14-7-19(25-21(24)8-14)5-3-15-9-16(11-17(22)10-15)4-6-20-12-18(23)13-26(20)2/h7-11,18,20H,3-6,12-13H2,1-2H3,(H2,24,25)/t18-,20+/m0/s1
定義日:2019-01-02
最終更新日:2019-03-08
公開日:2019-03-13
識別子（ID）:6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine

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