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3VP
3VP
表記:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
組成式:C14 H15 F3 N2 O S
SMILES:Fc1ccc(c(F)c1)C32N=C(SCC3CC(OC2)CF)N
InChi:InChI=1S/C14H15F3N2OS/c15-5-10-3-8-6-21-13(18)19-14(8,7-20-10)11-2-1-9(16)4-12(11)17/h1-2,4,8,10H,3,5-7H2,(H2,18,19)/t8-,10+,14-/m0/s1
定義日:2014-11-17
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(4aR,6R,8aS)-8a-(2,4-difluorophenyl)-6-(fluoromethyl)-4,4a,5,6,8,8a-hexahydropyrano[3,4-d][1,3]thiazin-2-amine
3WP
3WP
表記:(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
組成式:C11 H12 F2 N2 S
SMILES:Fc1ccc(c(F)c1)C2(N=C(SCC2)N)C
InChi:InChI=1S/C11H12F2N2S/c1-11(4-5-16-10(14)15-11)8-3-2-7(12)6-9(8)13/h2-3,6H,4-5H2,1H3,(H2,14,15)/t11-/m0/s1
定義日:2014-11-28
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(4S)-4-(2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
UMK
UMK
表記:4-(4-BROMOPHENYL)PIPERIDIN-4-OL
組成式:C11 H14 Br N O
SMILES:Brc1ccc(cc1)C2(O)CCNCC2
InChi:InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(14)5-7-13-8-6-11/h1-4,13-14H,5-8H2
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:4-(4-bromophenyl)piperidin-4-ol
40W
40W
表記:4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
組成式:C18 H20 N2 O2
SMILES:O=C(N)c1ccc(cc1)n3c2c(C(=O)CC(C2)(C)C)c(c3)C
InChi:InChI=1S/C18H20N2O2/c1-11-10-20(13-6-4-12(5-7-13)17(19)22)14-8-18(2,3)9-15(21)16(11)14/h4-7,10H,8-9H2,1-3H3,(H2,19,22)
定義日:2015-01-08
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
40X
40X
表記:(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
組成式:C23 H27 Cl N2 O3
SMILES:O=C(N)c3cc4OC(Cc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3Cl)CCC
InChi:InChI=1S/C23H27ClN2O3/c1-5-6-13-7-16-12(2)21-18(10-23(3,4)11-19(21)27)26(16)17-9-15(24)14(22(25)28)8-20(17)29-13/h8-9,13H,5-7,10-11H2,1-4H3,(H2,25,28)/t13-/m0/s1
定義日:2015-01-08
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(6S)-2-chloro-8,11,11-trimethyl-9-oxo-6-propyl-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
40Y
40Y
表記:8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
組成式:C20 H22 N2 O3
SMILES:O=C(N)c3cc4OCCc1n(c2c(c1C)C(=O)CC(C2)(C)C)c4cc3
InChi:InChI=1S/C20H22N2O3/c1-11-13-6-7-25-17-8-12(19(21)24)4-5-14(17)22(13)15-9-20(2,3)10-16(23)18(11)15/h4-5,8H,6-7,9-10H2,1-3H3,(H2,21,24)
定義日:2015-01-08
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydroindolo[2,1-d][1,5]benzoxazepine-3-carboxamide
40Z
40Z
表記:2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
組成式:C25 H26 Cl N3 O3
SMILES:O=C(N)c2cc3N(CCc4c(c1C(=O)CC(C)(C)Cc1n4c3cc2Cl)C)Cc5occc5
InChi:InChI=1S/C25H26ClN3O3/c1-14-18-6-7-28(13-15-5-4-8-32-15)19-9-16(24(27)31)17(26)10-20(19)29(18)21-11-25(2,3)12-22(30)23(14)21/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,27,31)
定義日:2015-01-08
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:2-chloro-5-(furan-2-ylmethyl)-8,11,11-trimethyl-9-oxo-6,7,9,10,11,12-hexahydro-5H-indolo[1,2-a][1,5]benzodiazepine-3-carboxamide
VJP
VJP
表記:1-[(4-aminophenyl)sulfonyl]piperidin-2-one
組成式:C11 H14 N2 O3 S
SMILES:O=C2N(S(=O)(=O)c1ccc(N)cc1)CCCC2
InChi:InChI=1S/C11H14N2O3S/c12-9-4-6-10(7-5-9)17(15,16)13-8-2-1-3-11(13)14/h4-7H,1-3,8,12H2
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:1-[(4-aminophenyl)sulfonyl]piperidin-2-one
45E
45E
表記:1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
組成式:C22 H26 N2 O5
SMILES:O=C(N2CCN(C(=O)c1cccc(OC)c1OC)CC2)COc3cc(ccc3)C
InChi:InChI=1S/C22H26N2O5/c1-16-6-4-7-17(14-16)29-15-20(25)23-10-12-24(13-11-23)22(26)18-8-5-9-19(27-2)21(18)28-3/h4-9,14H,10-13,15H2,1-3H3
定義日:2014-12-03
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:1-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
J47
J47
表記:5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
組成式:C13 H7 Br Cl N O2
SMILES:Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
InChi:InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
定義日:2014-10-27
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
1TR
1TR
表記:4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
組成式:C20 H19 F N6
SMILES:Fc4ccc(c1nc3cc(ccn3c1c2nc(ncc2)N)CN(C)C)cc4
InChi:InChI=1S/C20H19FN6/c1-26(2)12-13-8-10-27-17(11-13)25-18(14-3-5-15(21)6-4-14)19(27)16-7-9-23-20(22)24-16/h3-11H,12H2,1-2H3,(H2,22,23,24)
定義日:2014-02-14
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:4-{7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
11V
11V
表記:1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
組成式:C25 H27 Cl N6 O S
SMILES:ClC(c1ccccc1)Cn4ncc3c(nc(SCCN2CCOCC2)nc34)Nc5ccccc5
InChi:InChI=1S/C25H27ClN6OS/c26-22(19-7-3-1-4-8-19)18-32-24-21(17-27-32)23(28-20-9-5-2-6-10-20)29-25(30-24)34-16-13-31-11-14-33-15-12-31/h1-10,17,22H,11-16,18H2,(H,28,29,30)/t22-/m0/s1
定義日:2012-10-01
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:1-[(2R)-2-chloro-2-phenylethyl]-6-{[2-(morpholin-4-yl)ethyl]sulfanyl}-N-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
9W7
9W7
表記:2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
組成式:C14 H11 Cl F N O4
SMILES:Clc2cc(ccc2Oc1cc(F)c(cc1O)CC)[N+]([O-])=O
InChi:InChI=1S/C14H11ClFNO4/c1-2-8-5-12(18)14(7-11(8)16)21-13-4-3-9(17(19)20)6-10(13)15/h3-7,18H,2H2,1H3
定義日:2014-10-27
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:2-(2-chloro-4-nitrophenoxy)-5-ethyl-4-fluorophenol
3H5
3H5
表記:N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
組成式:C13 H13 N5 O
SMILES:O=C(c1cn(nc1C)C)Nc3nc2ccccc2n3
InChi:InChI=1S/C13H13N5O/c1-8-9(7-18(2)17-8)12(19)16-13-14-10-5-3-4-6-11(10)15-13/h3-7H,1-2H3,(H2,14,15,16,19)
定義日:2014-08-19
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide
RV1
RV1
表記:N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
組成式:C10 H12 N2 O3 S
SMILES:O=S(=O)(NC(=O)C1CC1)c2ccc(N)cc2
InChi:InChI=1S/C10H12N2O3S/c11-8-3-5-9(6-4-8)16(14,15)12-10(13)7-1-2-7/h3-7H,1-2,11H2,(H,12,13)
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:N-[(4-aminophenyl)sulfonyl]cyclopropanecarboxamide
FK1
FK1
表記:6-bromo-1H-indole
組成式:C8 H6 Br N
SMILES:Brc1ccc2c(c1)ncc2
InChi:InChI=1S/C8H6BrN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:6-bromo-1H-indole
2HZ
2HZ
表記:(2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
組成式:C15 H11 N O4
SMILES:O=[N+]([O-])c2cc(c1cccc(/C=CC(=O)O)c1)ccc2
InChi:InChI=1S/C15H11NO4/c17-15(18)8-7-11-3-1-4-12(9-11)13-5-2-6-14(10-13)16(19)20/h1-10H,(H,17,18)/b8-7-
定義日:2013-12-09
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(2Z)-3-(3'-nitrobiphenyl-3-yl)prop-2-enoic acid
HXJ
HXJ
表記:2-[[(E,2S,3R)-2-(hexanoylamino)-3-oxidanyl-dec-4-enoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
組成式:C21 H44 N2 O6 P
SMILES:O=P(OCC(NC(=O)CCCCC)C(O)/C=C/CCCCC)(OCC[N+](C)(C)C)O
InChi:InChI=1S/C21H43N2O6P/c1-6-8-10-11-13-14-20(24)19(22-21(25)15-12-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h13-14,19-20,24H,6-12,15-18H2,1-5H3,(H-,22,25,26,27)/p+1/b14-13+/t19-,20+/m0/s1
定義日:2014-07-11
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide
HXY
HXY
表記:1-(4-bromobenzyl)pyrrolidine
組成式:C11 H14 Br N
SMILES:Brc1ccc(cc1)CN2CCCC2
InChi:InChI=1S/C11H14BrN/c12-11-5-3-10(4-6-11)9-13-7-1-2-8-13/h3-6H,1-2,7-9H2
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:1-(4-bromobenzyl)pyrrolidine
0JC
0JC
表記:Di-mu-iodobis(ethylenediamine)diplatinum(II)
組成式:C4 H16 I2 N4 Pt2
SMILES:[Pt+]12(NCCN1)I[Pt+]3(I2)NCCN3
InChi:InChI=1S/2C2H8N2.2HI.2Pt/c2*3-1-2-4
定義日:2012-01-22
最終更新日:2015-02-26
公開日:2012-11-30
識別子（ID）:6$l^{2},12$l^{2}-diioda-1$l^{4},4$l^{4},8$l^{4},11$l^{4}-tetraza-5$l^{4},7$l^{4}-diplatinadispiro[4.1.4^{7}.1^{5}]dodecane
WS1
WS1
表記:6-(1-beta-D-Glucopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
組成式:C22 H28 N4 O12
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
InChi:InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12+,14-,15-,16-,17-,18-,20-,21-/m1/s1
定義日:2013-04-29
最終更新日:2015-02-25
公開日:2013-09-11
識別子（ID）:5'-deoxy-5'-[({6-[(alpha-L-talopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
WS2
WS2
表記:6-(1-beta-D-Galactopyranosyloxymethyl)-N-(5'-deoxyluridine-5'-yl)picolinamide
組成式:C22 H28 N4 O12
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
InChi:InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18+,20-,21-/m1/s1
定義日:2013-08-16
最終更新日:2015-02-25
公開日:2013-09-11
識別子（ID）:5'-deoxy-5'-[({6-[(beta-D-talopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine
YUK
YUK
表記:2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
組成式:C31 H29 N5 O2
SMILES:O=C(N)c2ccc(cc2NC1CCC(O)CC1)c4nccc3c(cccc34)n5cc(nc5)c6ccccc6
InChi:InChI=1S/C31H29N5O2/c32-31(38)26-14-9-21(17-27(26)35-22-10-12-23(37)13-11-22)30-25-7-4-8-29(24(25)15-16-33-30)36-18-28(34-19-36)20-5-2-1-3-6-20/h1-9,14-19,22-23,35,37H,10-13H2,(H2,32,38)/t22-,23-
定義日:2014-02-05
最終更新日:2015-02-20
公開日:2015-02-25
識別子（ID）:2-[(trans-4-hydroxycyclohexyl)amino]-4-[5-(4-phenyl-1H-imidazol-1-yl)isoquinolin-1-yl]benzamide
3TE
3TE
表記:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
組成式:C22 H20 N4 O S2
SMILES:O=C(Nc1ncc(s1)Cc3c2ccccc2ccc3)CSc4nc(cc(n4)C)C
InChi:InChI=1S/C22H20N4OS2/c1-14-10-15(2)25-22(24-14)28-13-20(27)26-21-23-12-18(29-21)11-17-8-5-7-16-6-3-4-9-19(16)17/h3-10,12H,11,13H2,1-2H3,(H,23,26,27)
定義日:2014-10-23
最終更新日:2015-02-20
公開日:2015-02-25
識別子（ID）:2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
3ZG
3ZG
表記:1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea
組成式:C16 H18 N4 O2
SMILES:O=C(N1CCCC1)CNC(=O)Nc3cc2ccncc2cc3
InChi:InChI=1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
定義日:2014-12-17
最終更新日:2015-02-20
公開日:2015-02-25
識別子（ID）:1-isoquinolin-6-yl-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]urea

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