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2E9
2E9
表記:1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C18 H22 Cl N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(c1O)C/C=C)Nc2ccsc2
InChi:InChI=1S/C18H22ClN3O2S/c1-2-4-13-9-15(19)10-14(17(13)23)11-20-6-3-7-21-18(24)22-16-5-8-25-12-16/h2,5,8-10,12,20,23H,1,3-4,6-7,11H2,(H2,21,22,24)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[5-chloro-2-hydroxy-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
2EE
2EE
表記:1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C25 H28 Cl N3 O2 S
SMILES:O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3
InChi:InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea
2EN
2EN
表記:1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
組成式:C21 H26 Cl N3 O2 S
SMILES:O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
InChi:InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)
定義日:2013-09-27
最終更新日:2014-04-25
公開日:2014-04-30
識別子（ID）:1-(3-{[5-chloro-3-(prop-2-en-1-yl)-2-(prop-2-en-1-yloxy)benzyl]amino}propyl)-3-thiophen-3-ylurea
AE6
AE6
表記:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
組成式:C23 H19 N3 O3
SMILES:O=C2C=Cc1cc(cnc1N2)C=CC(=O)N5CC(c4oc3ccccc3c4C)C5
InChi:InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
定義日:2013-04-16
最終更新日:2014-03-28
公開日:2014-04-02
識別子（ID）:6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
1KG
1KG
表記:(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
組成式:C30 H48 O4
SMILES:O=C(OCC(C)CCC5OC4C(C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)C4)C)C5C)CC
InChi:InChI=1S/C30H48O4/c1-6-27(32)33-17-18(2)7-10-25-19(3)28-26(34-25)16-24-22-9-8-20-15-21(31)11-13-29(20,4)23(22)12-14-30(24,28)5/h8,18-19,21-26,28,31H,6-7,9-17H2,1-5H3/t18-,19-,21+,22-,23+,24+,25-,26+,28+,29+,30+/m1/s1
定義日:2013-03-05
最終更新日:2014-03-21
公開日:2014-03-26
識別子（ID）:(3beta,9beta,22R,25R)-3-hydroxyfurost-5-en-27-yl propanoate
9AI
9AI
表記:N-prop-2-en-1-ylthioformamide
組成式:C4 H7 N S
SMILES:S=CNCC=C
InChi:InChI=1S/C4H7NS/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)
定義日:2013-12-17
最終更新日:2014-02-28
公開日:2014-03-05
識別子（ID）:N-prop-2-en-1-ylthioformamide
3OL
3OL
表記:(3R)-oct-1-en-3-ol
組成式:C8 H16 O
SMILES:OC(/C=C)CCCCC
InChi:InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1
定義日:2000-11-22
最終更新日:2014-02-24
識別子（ID）:(3R)-oct-1-en-3-ol
3OM
3OM
表記:(3S)-1-octen-3-ol
組成式:C8 H16 O
SMILES:OC(/C=C)CCCCC
InChi:InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m1/s1
定義日:2014-02-19
最終更新日:2014-02-21
公開日:2014-02-26
識別子（ID）:(3S)-oct-1-en-3-ol
2KS
2KS
表記:1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
組成式:C22 H27 N O
SMILES:O(C/C=C/c1ccccc1)C3CCC(c2ccccc2)(CC3)CN
InChi:InChI=1S/C22H27NO/c23-18-22(20-11-5-2-6-12-20)15-13-21(14-16-22)24-17-7-10-19-8-3-1-4-9-19/h1-12,21H,13-18,23H2/b10-7+/t21-,22-
定義日:2013-11-20
最終更新日:2014-02-07
公開日:2014-02-12
識別子（ID）:1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine
Z18
Z18
表記:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate
組成式:C21 H35 N O5
SMILES:O=C1OC(C(C=CC(=O)C(CC(C)C(OC(=O)CN(C)C)C1C)C)C)CC
InChi:InChI=1S/C21H35NO5/c1-8-18-13(2)9-10-17(23)14(3)11-15(4)20(16(5)21(25)26-18)27-19(24)12-22(6)7/h9-10,13-16,18,20H,8,11-12H2,1-7H3/b10-9+/t13-,14-,15+,16-,18-,20+/m1/s1
定義日:2013-01-22
最終更新日:2014-01-24
公開日:2014-01-29
識別子（ID）:(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-3,5,7,11-tetramethyl-2,8-dioxooxacyclododec-9-en-4-yl N,N-dimethylglycinate
17U
17U
表記:(3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol
組成式:C9 H19 N O
SMILES:OC(C(=C)C)C(N)CC(C)C
InChi:InChI=1S/C9H19NO/c1-6(2)5-8(10)9(11)7(3)4/h6,8-9,11H,3,5,10H2,1-2,4H3/t8-,9-/m0/s1
定義日:2012-10-28
最終更新日:2014-01-24
公開日:2014-01-29
識別子（ID）:(3S,4S)-4-amino-2,6-dimethylhept-1-en-3-ol
2GO
2GO
表記:[methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
組成式:C55 H70 N4 O6 Zn
SMILES:O=C(OC)C=3C=2C=1C(=C(C=4N=1[Zn]86N9C=2C(C=3O)=C(C9=CC=7C(=C(C(=Cc5c(C(=O)C)c(c(C=4)n56)C)N=78)C)CC)C)C)CCC(=O)OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C
InChi:InChI=1S/C55H72N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3
定義日:2013-10-16
最終更新日:2014-01-17
公開日:2014-01-22
識別子（ID）:[methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc
2F1
2F1
表記:1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
組成式:C19 H21 Br N2 O
SMILES:Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
InChi:InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)
定義日:2013-10-03
最終更新日:2013-12-27
公開日:2014-01-01
識別子（ID）:1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
2B7
2B7
表記:1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
組成式:C20 H23 N5 O2 S
SMILES:O=C1C(=Cc2nc(sc2N1CCC(C)C)NC(=O)NC/C=C)c3cccnc3
InChi:InChI=1S/C20H23N5O2S/c1-4-8-22-19(27)24-20-23-16-11-15(14-6-5-9-21-12-14)17(26)25(18(16)28-20)10-7-13(2)3/h4-6,9,11-13H,1,7-8,10H2,2-3H3,(H2,22,23,24,27)
定義日:2013-09-18
最終更新日:2013-11-15
公開日:2013-11-20
識別子（ID）:1-[4-(3-methylbutyl)-5-oxo-6-(pyridin-3-yl)-4,5-dihydro[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-prop-2-en-1-ylurea
6DS
6DS
表記:(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
組成式:C29 H34 F6 O5
SMILES:FC(F)(F)C(O)(/C=C/c1ccc(cc1C)C(c2ccc(OCC(O)CCC(=O)O)c(c2)C)(CC)CC)C(F)(F)F
InChi:InChI=1S/C29H34F6O5/c1-5-26(6-2,22-9-11-24(19(4)16-22)40-17-23(36)10-12-25(37)38)21-8-7-20(18(3)15-21)13-14-27(39,28(30,31)32)29(33,34)35/h7-9,11,13-16,23,36,39H,5-6,10,12,17H2,1-4H3,(H,37,38)/b14-13+/t23-/m0/s1
定義日:2012-11-02
最終更新日:2013-11-08
公開日:2013-11-13
識別子（ID）:(4S)-4-hydroxy-5-[2-methyl-4-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)phenoxy]pentanoic acid
DS4
DS4
表記:[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
組成式:C32 H31 F7 O3
SMILES:Fc1cc(ccc1CC(=O)O)c2ccc(cc2C)C(c3ccc(/C=C/C(O)(C(F)(F)F)C(F)(F)F)c(c3)C)(CC)CC
InChi:InChI=1S/C32H31F7O3/c1-5-29(6-2,24-10-9-21(19(3)15-24)13-14-30(42,31(34,35)36)32(37,38)39)25-11-12-26(20(4)16-25)22-7-8-23(18-28(40)41)27(33)17-22/h7-17,42H,5-6,18H2,1-4H3,(H,40,41)/b14-13+
定義日:2013-10-04
最終更新日:2013-11-08
公開日:2013-11-13
識別子（ID）:[3-fluoro-2'-methyl-4'-(3-{3-methyl-4-[(1E)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-en-1-yl]phenyl}pentan-3-yl)biphenyl-4-yl]acetic acid
28G
28G
表記:1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
組成式:C21 H24 N6 O3 S
SMILES:O=C(NCC=C)Nc1nc2cc(c(nc2s1)OCCN3CCOCC3)c4cccnc4
InChi:InChI=1S/C21H24N6O3S/c1-2-5-23-20(28)26-21-24-17-13-16(15-4-3-6-22-14-15)18(25-19(17)31-21)30-12-9-27-7-10-29-11-8-27/h2-4,6,13-14H,1,5,7-12H2,(H2,23,24,26,28)
定義日:2013-09-10
最終更新日:2013-10-11
公開日:2013-10-16
識別子（ID）:1-{5-[2-(morpholin-4-yl)ethoxy]-6-(pyridin-3-yl)[1,3]thiazolo[5,4-b]pyridin-2-yl}-3-prop-2-en-1-ylurea
0YP
0YP
表記:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
組成式:C22 H22 Br N3 O5
SMILES:O=C(C(=C(Br)c1ccccc1OC)NC(=O)c2ccc([N+]([O-])=O)cc2)N3CCCCC3
InChi:InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)
定義日:2012-09-14
最終更新日:2013-10-08
公開日:2013-07-24
識別子（ID）:N-[(1E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
QUB
QUB
表記:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
組成式:C13 H12 N2 O
SMILES:O(N=Cc1c2ccccc2ncc1)CC=C
InChi:InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine
G5K
G5K
表記:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
組成式:C22 H26 N8 O2 S
SMILES:O=C(C=C)N5CCC(Nc1nc(cc(n1)Nc2nc3cccnc3s2)CN4CCOCC4)C5
InChi:InChI=1S/C22H26N8O2S/c1-2-19(31)30-7-5-15(14-30)24-21-25-16(13-29-8-10-32-11-9-29)12-18(27-21)28-22-26-17-4-3-6-23-20(17)33-22/h2-4,6,12,15H,1,5,7-11,13-14H2,(H2,24,25,26,27,28)/t15-/m0/s1
定義日:2013-05-03
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:1-[(3S)-3-{[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino}pyrrolidin-1-yl]prop-2-en-1-one
PFV
PFV
表記:(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
組成式:C20 H26 N8 O12 S2
SMILES:O=C1C=C(N(O)C=C1O)CNC(=O)NCC(NS(=O)(=O)O)C(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c2nc(sc2)N
InChi:InChI=1S/C20H26N8O12S2/c1-20(2,17(33)34)40-26-15(12-8-41-18(21)25-12)16(32)24-11(7-29)10(27-42(37,38)39)5-23-19(35)22-4-9-3-13(30)14(31)6-28(9)36/h3,6-8,10-11,27,31,36H,4-5H2,1-2H3,(H2,21,25)(H,24,32)(H,33,34)(H2,22,23,35)(H,37,38,39)/b26-15-/t10-,11-/m1/s1
定義日:2013-07-23
最終更新日:2013-08-16
公開日:2013-08-21
識別子（ID）:(6R,7S,10Z)-10-(2-amino-1,3-thiazol-4-yl)-1-(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)-7-formyl-13,13-dimethyl-3,9-dioxo-6-(sulfoamino)-12-oxa-2,4,8,11-tetraazatetradec-10-en-14-oic acid
1SS
1SS
表記:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
組成式:C14 H26 N
SMILES:C=C(C1CCC2(C(C1)[NH+](C)CCC2)C)C
InChi:InChI=1S/C14H25N/c1-11(2)12-6-8-14(3)7-5-9-15(4)13(14)10-12/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13+,14+/m0/s1
定義日:2013-05-23
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(1R,4aS,7S,8aR)-1,4a-dimethyl-7-(prop-1-en-2-yl)decahydroquinolinium
1SV
1SV
表記:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
組成式:C13 H22 N
SMILES:C21=[NH+]CCCC1(CCC(/C(=C)C)C2)C
InChi:InChI=1S/C13H21N/c1-10(2)11-5-7-13(3)6-4-8-14-12(13)9-11/h11H,1,4-9H2,2-3H3/p+1/t11-,13+/m0/s1
定義日:2013-05-23
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(4aS,7S)-4a-methyl-7-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydroquinolinium
1XJ
1XJ
表記:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
組成式:C47 H55 Cl F3 N5 O6 S3
SMILES:Clc1ccc(cc1)C2=C(CC(C)(C)CC2)CN7CCN(c3ccc(cc3)C(=O)NS(=O)(=O)c4ccc(c(c4)S(=O)(=O)C(F)(F)F)NC(CCN5CCOCC5)CSc6ccccc6)CC7
InChi:InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1
定義日:2013-07-29
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)-N-[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]benzamide
JF1
JF1
表記:(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
組成式:C14 H26 N
SMILES:C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C
InChi:InChI=1S/C14H25N/c1-11(2)13-7-9-15-8-5-6-12(3)14(15,4)10-13/h12-13H,1,5-10H2,2-4H3/p+1/t12-,13-,14+/m0/s1
定義日:2013-05-24
最終更新日:2013-08-09
公開日:2013-08-14
識別子（ID）:(1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium

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