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X3H
X3H
表記:PIRONETIN
組成式:C19 H34 O4
SMILES:CC[CH]1CCC(=O)O[CH]1C[CH](O)[CH](C)[CH](OC)[CH](C)CC=CC
InChi:InChI=1S/C19H34O4/c1-6-8-9-13(3)19(22-5)14(4)16(20)12-17-15(7-2)10-11-18(21)23-17/h6,8,13-17,19-20H,7,9-12H2,1-5H3/b8-6+/t13-,14-,15+,16+,17+,19+/m0/s1
定義日:2015-11-17
最終更新日:2016-07-05
公開日:2016-05-18
識別子（ID）:(5R,6R)-5-ethyl-6-[(E,2R,3S,4R,5S)-4-methoxy-3,5-dimethyl-2-oxidanyl-non-7-enyl]oxan-2-one
NT8
NT8
表記:(1-azanyl-1-phosphono-decyl)phosphonic acid
組成式:C10 H25 N O6 P2
SMILES:CCCCCCCCCC(N)([P](O)(O)=O)[P](O)(O)=O
InChi:InChI=1S/C10H25NO6P2/c1-2-3-4-5-6-7-8-9-10(11,18(12,13)14)19(15,16)17/h2-9,11H2,1H3,(H2,12,13,14)(H2,15,16,17)
定義日:2015-12-24
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(1-azanyl-1-phosphono-decyl)phosphonic acid
N17
N17
表記:3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide
組成式:C22 H18 N4 O2
SMILES:O=C(Nc2ccc(Oc1ccncc1)cc2)c3cccc(c3)n4cc(nc4)C
InChi:InChI=1S/C22H18N4O2/c1-16-14-26(15-24-16)19-4-2-3-17(13-19)22(27)25-18-5-7-20(8-6-18)28-21-9-11-23-12-10-21/h2-15H,1H3,(H,25,27)
定義日:2013-09-13
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:3-(4-methyl-1H-imidazol-1-yl)-N-[4-(pyridin-4-yloxy)phenyl]benzamide
N58
N58
表記:1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea
組成式:C20 H23 N5 O S
SMILES:O=C(Nc1cc(nn1C)C(C)(C)C)Nc3ccc(Sc2ccncc2)cc3
InChi:InChI=1S/C20H23N5OS/c1-20(2,3)17-13-18(25(4)24-17)23-19(26)22-14-5-7-15(8-6-14)27-16-9-11-21-12-10-16/h5-13H,1-4H3,(H2,22,23,26)
定義日:2013-09-13
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-[4-(pyridin-4-ylsulfanyl)phenyl]urea
H27
H27
表記:(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid
組成式:C34 H42 N4 O12 S2
SMILES:c2c(S(N(/C=C/NC(NC1C(C(OC(=O)C)C(OC(=O)C)C(COC(=O)C)O1)NC(=O)C)=S)C(C(O)=O)C(C)C)(=O)=O)ccc(c2)c3ccccc3
InChi:InChI=1S/C34H42N4O12S2/c1-19(2)29(33(43)44)38(52(45,46)26-14-12-25(13-15-26)24-10-8-7-9-11-24)17-16-35-34(51)37-32-28(36-20(3)39)31(49-23(6)42)30(48-22(5)41)27(50-32)18-47-21(4)40/h7-17,19,27-32H,18H2,1-6H3,(H,36,39)(H,43,44)(H2,35,37,51)/b17-16+/t27-,28-,29-,30-,31-,32-/m1/s1
定義日:2016-02-27
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(2R)-2-[{(E)-2-[({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}carbamothioyl)amino]ethenyl}(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
V24
V24
表記:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
組成式:C34 H41 N5 O12 S
SMILES:c1c(cccc1)c2ccc(cc2)S(=O)(N(C(C(O)=O)C(C)C)Cc4cn(C3C(NC(=O)C)C(OC(C)=O)C(OC(=O)C)C(COC(C)=O)O3)nn4)=O
InChi:InChI=1S/C34H41N5O12S/c1-19(2)30(34(44)45)39(52(46,47)27-14-12-25(13-15-27)24-10-8-7-9-11-24)17-26-16-38(37-36-26)33-29(35-20(3)40)32(50-23(6)43)31(49-22(5)42)28(51-33)18-48-21(4)41/h7-16,19,28-33H,17-18H2,1-6H3,(H,35,40)(H,44,45)/t28-,29-,30-,31-,32-,33-/m1/s1
定義日:2016-02-27
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:N-[([1,1'-biphenyl]-4-yl)sulfonyl]-N-({1-[3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-D-valine
V28
V28
表記:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
組成式:C28 H35 N5 O9 S
SMILES:O=S(=O)(c1ccc(cc1)c2ccccc2)N(C(C(=O)O)C(C)C)Cc3cn(nn3)C4OC(CO)C(O)C(C4NC(C)=O)O
InChi:InChI=1S/C28H35N5O9S/c1-16(2)24(28(38)39)33(43(40,41)21-11-9-19(10-12-21)18-7-5-4-6-8-18)14-20-13-32(31-30-20)27-23(29-17(3)35)26(37)25(36)22(15-34)42-27/h4-13,16,22-27,34,36-37H,14-15H2,1-3H3,(H,29,35)(H,38,39)/t22-,23-,24-,25-,26-,27-/m1/s1
定義日:2016-02-28
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:N-({1-[2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl]-1H-1,2,3-triazol-4-yl}methyl)-N-[([1,1'-biphenyl]-4-yl)sulfonyl]-D-valine
PXJ
PXJ
表記:N,N'-hexane-1,4-diylbis(2,3-dihydroxybenzamide)
組成式:C20 H24 N2 O6
SMILES:Oc1cccc(C(=O)NCCCCCCNC(=O)c2cccc(O)c2O)c1O
InChi:InChI=1S/C20H24N2O6/c23-15-9-5-7-13(17(15)25)19(27)21-11-3-1-2-4-12-22-20(28)14-8-6-10-16(24)18(14)26/h5-10,23-26H,1-4,11-12H2,(H,21,27)(H,22,28)
定義日:2015-06-23
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:N-[6-[[2,3-bis(oxidanyl)phenyl]carbonylamino]hexyl]-2,3-bis(oxidanyl)benzamide
67F
67F
表記:(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
組成式:C28 H38 N4 O9 S2
SMILES:O=C(NC1C(OC(C(C1O)O)CO)NC(NCCN(S(=O)(=O)c2ccc(cc2)c3ccccc3)C(C(C)C)C(O)=O)=S)C
InChi:InChI=1S/C28H38N4O9S2/c1-16(2)23(27(37)38)32(43(39,40)20-11-9-19(10-12-20)18-7-5-4-6-8-18)14-13-29-28(42)31-26-22(30-17(3)34)25(36)24(35)21(15-33)41-26/h4-12,16,21-26,33,35-36H,13-15H2,1-3H3,(H,30,34)(H,37,38)(H2,29,31,42)/t21-,22-,23+,24-,25-,26-/m1/s1
定義日:2016-02-11
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(2S)-2-{[2-({[(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamothioyl}amino)ethyl](biphenyl-4-ylsulfonyl)amino}-3-methylbutanoic acid (non-preferred name)
67M
67M
表記:(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
組成式:C37 H47 N5 O13 S
SMILES:O=C(NC1C(OC(C(C1OC(C)=O)OC(C)=O)COC(C)=O)OCCCn2cc(nn2)CN(S(=O)(=O)c3ccc(cc3)c4ccccc4)C(C(C)C)C(=O)O)C
InChi:InChI=1S/C37H47N5O13S/c1-22(2)33(36(47)48)42(56(49,50)30-15-13-28(14-16-30)27-11-8-7-9-12-27)20-29-19-41(40-39-29)17-10-18-51-37-32(38-23(3)43)35(54-26(6)46)34(53-25(5)45)31(55-37)21-52-24(4)44/h7-9,11-16,19,22,31-35,37H,10,17-18,20-21H2,1-6H3,(H,38,43)(H,47,48)/t31-,32-,33-,34-,35-,37-/m1/s1
定義日:2016-02-12
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(2R)-2-[({1-[3-({(2R,3R,4R,5S,6R)-3-(acetylamino)-4,5-bis(acetyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)propyl]-1H-1,2,3-triazol-4-yl}methyl)(biphenyl-4-ylsulfonyl)amino]-3-methylbutanoic acid (non-preferred name)
68E
68E
表記:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
組成式:C25 H20 N2 O5 S2
SMILES:c3(cc(C)c(C(=O)NS(=O)(c1cccc2cccnc12)=O)cc3c4sc(cc4)C#CCO)OC
InChi:InChI=1S/C25H20N2O5S2/c1-16-14-21(32-2)20(22-11-10-18(33-22)8-5-13-28)15-19(16)25(29)27-34(30,31)23-9-3-6-17-7-4-12-26-24(17)23/h3-4,6-7,9-12,14-15,28H,13H2,1-2H3,(H,27,29)
定義日:2016-02-17
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-4-methoxy-2-methyl-N-[(quinolin-8-yl)sulfonyl]benzamide
68T
68T
表記:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
組成式:C23 H21 N O7 S2
SMILES:c1(cc(OC)c(cc1c2ccc(s2)C#CCO)C(=O)NS(=O)(c3cccc(OC)c3)=O)OC
InChi:InChI=1S/C23H21NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h4,6,8-10,12-14,25H,11H2,1-3H3,(H,24,26)
定義日:2016-02-18
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-[(3-methoxyphenyl)sulfonyl]benzamide
6E0
6E0
表記:octadecylphosphonic acid
組成式:C18 H39 O3 P
SMILES:C(CCCCCCCCCCCCCC)CCCP(O)(=O)O
InChi:InChI=1S/C18H39O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3,(H2,19,20,21)
定義日:2016-03-18
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:octadecylphosphonic acid
4C7
4C7
表記:(3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
組成式:C15 H34 O7 P2
SMILES:C(CC(CCCC(C)CCCC(C)C)C)OP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C15H34O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h13-15H,5-12H2,1-4H3,(H,19,20)(H2,16,17,18)/t14-,15+/m0/s1
定義日:2015-02-26
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(3R,7S)-3,7,11-trimethyldodecyl trihydrogen diphosphate
50K
50K
表記:2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide
組成式:C20 H22 N4 O
SMILES:N/C(c4ccc3nc(c2nc(C1(CCCCC1)O)ccc2)cc3c4)=N
InChi:InChI=1S/C20H22N4O/c21-19(22)13-7-8-15-14(11-13)12-17(23-15)16-5-4-6-18(24-16)20(25)9-2-1-3-10-20/h4-8,11-12,23,25H,1-3,9-10H2,(H3,21,22)
定義日:2015-07-08
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:2-[6-(1-hydroxycyclohexyl)pyridin-2-yl]-1H-indole-5-carboximidamide
6L2
6L2
表記:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide
組成式:C23 H27 N O7 S2
SMILES:COC1CC(CCC1)S(NC(c2c(cc(OC)c(c2)c3sc(cc3)C#CCO)OC)=O)(=O)=O
InChi:InChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1
定義日:2016-04-26
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide
6ON
6ON
表記:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
組成式:C54 H66 Cl2 N10 O9 S2
SMILES:Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
InChi:InChI=1S/C54H66Cl2N10O9S2/c1-33-35(3)76-53-47(33)49(39-7-11-41(55)12-8-39)59-43(51-63-61-37(5)65(51)53)31-45(67)57-15-17-69-19-21-71-23-25-73-27-29-75-30-28-74-26-24-72-22-20-70-18-16-58-46(68)32-44-52-64-62-38(6)66(52)54-48(34(2)36(4)77-54)50(60-44)40-9-13-42(56)14-10-40/h7-14,43-44H,15-32H2,1-6H3,(H,57,67)(H,58,68)/t43-,44-/m0/s1
定義日:2016-05-13
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]ethanamide
6PK
6PK
表記:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
組成式:C27 H31 N5 O5 S
SMILES:c3ccc(CS(=O)(NC(C(=O)NCC(NCc1ccc(C(=N)N)cc1)=O)COCc2ccccc2)=O)cc3
InChi:InChI=1S/C27H31N5O5S/c28-26(29)23-13-11-20(12-14-23)15-30-25(33)16-31-27(34)24(18-37-17-21-7-3-1-4-8-21)32-38(35,36)19-22-9-5-2-6-10-22/h1-14,24,32H,15-19H2,(H3,28,29)(H,30,33)(H,31,34)/t24-/m1/s1
定義日:2016-05-18
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:O-benzyl-N-(benzylsulfonyl)-D-seryl-N-[(4-carbamimidoylphenyl)methyl]glycinamide
6QB
6QB
表記:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
組成式:C21 H18 Cl F N6 O2
SMILES:Cn1nccc1Nc2nccc(n2)C3=CC(=O)N(C=C3)[CH](CO)c4ccc(Cl)c(F)c4
InChi:InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
定義日:2016-05-23
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-[(1~{S})-1-(4-chloranyl-3-fluoranyl-phenyl)-2-oxidanyl-ethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one
6S9
6S9
表記:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
組成式:C20 H18 N6 O
SMILES:Cc1cc(ccn1)c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23
InChi:InChI=1S/C20H18N6O/c1-13-9-15(7-8-21-13)19-16-12-22-18(10-17(16)25-26-19)24-20(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H,25,26)(H2,22,23,24,27)
定義日:2016-06-13
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-[3-(2-methylpyridin-4-yl)-1~{H}-pyrazolo[4,3-c]pyridin-6-yl]-3-(phenylmethyl)urea
6SH
6SH
表記:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
組成式:C28 H34 N6 O3
SMILES:NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
InChi:InChI=1S/C28H34N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-12,14-15,18-19,24H,1,3-4,7-8,13,16-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t24-/m0/s1
定義日:2016-06-15
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
6SV
6SV
表記:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
組成式:C12 H22 N2 O2
SMILES:O=C(NC[CH]1CCCO1)NC2CCCCC2
InChi:InChI=1S/C12H22N2O2/c15-12(13-9-11-7-4-8-16-11)14-10-5-2-1-3-6-10/h10-11H,1-9H2,(H2,13,14,15)/t11-/m1/s1
定義日:2016-06-16
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:1-cyclohexyl-3-[[(2~{R})-oxolan-2-yl]methyl]urea
6T8
6T8
表記:N-((S)-3-(4-(aminomethyl)phenyl)-1-(((R)-4-guanidino-1-(5-hydroxy-1,3,2-dioxaborinan-2-yl)butyl)amino)-1-oxopropan-2-yl)benzamide
組成式:C25 H35 B N6 O5
SMILES:NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OCC(O)CO3)cc1
InChi:InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-15-20(33)16-37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1
定義日:2016-06-20
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-(5-oxidanyl-1,3,2-dioxaborinan-2-yl)butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide
4E9
4E9
表記:2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
組成式:C27 H23 N6 O8 P
SMILES:O(CC7OC(n2c1N=C(NC(c1nc2Nc4c5cccc6C(=O)c3ccccc3c(cc4)c56)=O)N)CC7O)P(O)(O)=O
InChi:InChI=1S/C27H23N6O8P/c28-26-31-24-22(25(36)32-26)30-27(33(24)20-10-18(34)19(41-20)11-40-42(37,38)39)29-17-9-8-13-12-4-1-2-5-14(12)23(35)16-7-3-6-15(17)21(13)16/h1-9,18-20,34H,10-11H2,(H,29,30)(H2,37,38,39)(H3,28,31,32,36)/t18-,19+,20+/m0/s1
定義日:2015-07-16
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:2'-deoxy-8-[(7-oxo-7H-benzo[de]anthracen-3-yl)amino]guanosine 5'-(dihydrogen phosphate)
4M5
4M5
表記:(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid
組成式:C22 H32 O3
SMILES:CCC=CCC(=O)CCC=CCC=CCC=CCC=CCCC(O)=O
InChi:InChI=1S/C22H32O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-15H,2,4,9-10,16-20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,15-3-
定義日:2015-10-27
最終更新日:2016-07-01
公開日:2016-07-06
識別子（ID）:(4~{Z},7~{Z},10~{Z},13~{Z},19~{Z})-17-oxidanylidenedocosa-4,7,10,13,19-pentaenoic acid

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