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7MB
7MB
表記:Agelastatin A
組成式:C12 H13 Br N4 O3
SMILES:CN1C(=O)N[CH]2[CH]3NC(=O)c4ccc(Br)n4[CH]3C[C]12O
InChi:InChI=1S/C12H13BrN4O3/c1-16-11(19)15-9-8-6(4-12(9,16)20)17-5(10(18)14-8)2-3-7(17)13/h2-3,6,8-9,20H,4H2,1H3,(H,14,18)(H,15,19)/t6-,8-,9+,12+/m1/s1
定義日:2016-11-21
最終更新日:2017-06-23
公開日:2017-06-28
7T7
7T7
表記:N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
組成式:C21 H23 N3 O3
SMILES:N(C(c1ccc(cc1)NC(N2Cc3ccccc3C2)=O)=O)CC4CCOC4
InChi:InChI=1S/C21H23N3O3/c25-20(22-11-15-9-10-27-14-15)16-5-7-19(8-6-16)23-21(26)24-12-17-3-1-2-4-18(17)13-24/h1-8,15H,9-14H2,(H,22,25)(H,23,26)/t15-/m0/s1
定義日:2016-12-05
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-[4-({[(3S)-oxolan-3-yl]methyl}carbamoyl)phenyl]-1,3-dihydro-2H-isoindole-2-carboxamide
7TA
7TA
表記:N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
組成式:C23 H26 N4 O2
SMILES:N(C(n2cc1c(ccnc1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)C)cc4
InChi:InChI=1S/C23H26N4O2/c1-16(2)22(28)26-11-8-18(9-12-26)17-3-5-21(6-4-17)25-23(29)27-14-19-7-10-24-13-20(19)15-27/h3-7,10,13-16,18H,8-9,11-12H2,1-2H3,(H,25,29)
定義日:2016-12-05
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-{4-[1-(2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-pyrrolo[3,4-c]pyridine-2-carboxamide
7XS
7XS
表記:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
組成式:C20 H25 N5 O2
SMILES:N2(CC(Oc1ccc(OC)cc1)C2)c4ncnc3c4c(CC(C)C)nn3C
InChi:InChI=1S/C20H25N5O2/c1-13(2)9-17-18-19(24(3)23-17)21-12-22-20(18)25-10-16(11-25)27-15-7-5-14(26-4)6-8-15/h5-8,12-13,16H,9-11H2,1-4H3
定義日:2016-12-13
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:4-[3-(4-methoxyphenoxy)azetidin-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazolo[3,4-d]pyrimidine
7XV
7XV
表記:5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
組成式:C18 H22 N4 O2
SMILES:n12c(cncc1nnc2CC(C)C)OCCc3ccccc3OC
InChi:InChI=1S/C18H22N4O2/c1-13(2)10-16-20-21-17-11-19-12-18(22(16)17)24-9-8-14-6-4-5-7-15(14)23-3/h4-7,11-13H,8-10H2,1-3H3
定義日:2016-12-13
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:5-[2-(2-methoxyphenyl)ethoxy]-3-(2-methylpropyl)[1,2,4]triazolo[4,3-a]pyrazine
7Y1
7Y1
表記:3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
組成式:C20 H22 N6 O
SMILES:n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
InChi:InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
定義日:2016-12-13
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
7Y4
7Y4
表記:(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
組成式:C24 H30 N8
SMILES:c1c(ccc(c1)c2c(cnn2C)c3c4c(n(C)n3)ncnc4N5CCC(C5)N(C)C)CC
InChi:InChI=1S/C24H30N8/c1-6-16-7-9-17(10-8-16)22-19(13-27-30(22)4)21-20-23(31(5)28-21)25-15-26-24(20)32-12-11-18(14-32)29(2)3/h7-10,13,15,18H,6,11-12,14H2,1-5H3/t18-/m1/s1
定義日:2016-12-13
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:(3R)-1-{3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-N,N-dimethylpyrrolidin-3-amine
7ZC
7ZC
表記:1-(5-methoxy-1H-indol-3-yl)-N,N-dimethyl-methanamine
組成式:C12 H16 N2 O
SMILES:COc1ccc2[nH]cc(CN(C)C)c2c1
InChi:InChI=1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
定義日:2017-02-23
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:1-(5-methoxy-1~{H}-indol-3-yl)-~{N},~{N}-dimethyl-methanamine
9BA
9BA
表記:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
組成式:C28 H44 N8 O5
SMILES:CN/C(NCCCC1NC(=O)C(C)(NC(=O)C(C)C)CCNC(C(NC(C(NC1=O)CC)=O)c2ccccc2)=O)=N
InChi:InChI=1S/C28H44N8O5/c1-6-19-23(38)35-21(18-11-8-7-9-12-18)25(40)31-16-14-28(4,36-22(37)17(2)3)26(41)34-20(24(39)33-19)13-10-15-32-27(29)30-5/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,31,40)(H,33,39)(H,34,41)(H,35,38)(H,36,37)(H3,29,30,32)/t19-,20-,21+,28+/m0/s1
定義日:2017-04-17
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-{(3R,6S,9S,12R)-6-ethyl-12-methyl-9-[3-(N'-methylcarbamimidamido)propyl]-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetraazacyclotetradecan-12-yl}-2-methylpropanamide
9F8
9F8
表記:3-(3-methylindol-1-yl)propanoic acid
組成式:C12 H13 N O2
SMILES:Cc1cn(CCC(O)=O)c2ccccc12
InChi:InChI=1S/C12H13NO2/c1-9-8-13(7-6-12(14)15)11-5-3-2-4-10(9)11/h2-5,8H,6-7H2,1H3,(H,14,15)
定義日:2017-05-16
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:3-(3-methylindol-1-yl)propanoic acid
9FE
9FE
表記:3-bromanyl-1~{H}-indazole-5-carboxylic acid
組成式:C8 H5 Br N2 O2
SMILES:OC(=O)c1ccc2[nH]nc(Br)c2c1
InChi:InChI=1S/C8H5BrN2O2/c9-7-5-3-4(8(12)13)1-2-6(5)10-11-7/h1-3H,(H,10,11)(H,12,13)
定義日:2017-05-16
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:3-bromanyl-1~{H}-indazole-5-carboxylic acid
9FH
9FH
表記:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
組成式:C11 H10 N2 O2
SMILES:Cc1n(ncc1C(O)=O)c2ccccc2
InChi:InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)
定義日:2017-05-16
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:5-methyl-1-phenyl-pyrazole-4-carboxylic acid
9FN
9FN
表記:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
組成式:C14 H8 Cl N O5
SMILES:OC(=O)c1ccccc1C(=O)c2ccc(Cl)c(c2)[N+]([O-])=O
InChi:InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
定義日:2017-05-17
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoic acid
8SK
8SK
表記:benzo[a]pyren-3-ol
組成式:C20 H12 O
SMILES:Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35
InChi:InChI=1S/C20H12O/c21-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21H
定義日:2017-03-02
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:benzo[a]pyren-3-ol
91N
91N
表記:[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
組成式:C15 H16 N3 O6 P S
SMILES:O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(ccnc23)c4sccc4
InChi:InChI=1S/C15H16N3O6PS/c19-10-6-13(24-11(10)7-23-25(20,21)22)18-8-17-14-9(3-4-16-15(14)18)12-2-1-5-26-12/h1-5,8,10-11,13,19H,6-7H2,(H2,20,21,22)/t10-,11+,13+/m0/s1
定義日:2017-03-31
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:[(2~{R},3~{S},5~{R})-3-oxidanyl-5-(7-thiophen-2-ylimidazo[4,5-b]pyridin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
91R
91R
表記:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C14 H21 N2 O16 P3
SMILES:OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11-,12+,14+/m0/s1
定義日:2017-04-22
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{S})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
91T
91T
表記:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C14 H21 N2 O16 P3
SMILES:OC[CH](O)CC#Cc1cn([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)c(c1)[N+]([O-])=O
InChi:InChI=1S/C14H21N2O16P3/c17-7-10(18)3-1-2-9-4-13(16(20)21)15(6-9)14-5-11(19)12(30-14)8-29-34(25,26)32-35(27,28)31-33(22,23)24/h4,6,10-12,14,17-19H,3,5,7-8H2,(H,25,26)(H,27,28)(H2,22,23,24)/t10-,11+,12-,14-/m1/s1
定義日:2017-03-31
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-[4-[(4~{R})-4,5-bis(oxidanyl)pent-1-ynyl]-2-nitro-pyrrol-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
92D
92D
表記:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
組成式:C26 H30 N4 O2
SMILES:c1(ccc(cc1c3cc(N2CCOCC2)ncn3)C(Nc4cc(ccc4)C(C)(C)C)=O)C
InChi:InChI=1S/C26H30N4O2/c1-18-8-9-19(25(31)29-21-7-5-6-20(15-21)26(2,3)4)14-22(18)23-16-24(28-17-27-23)30-10-12-32-13-11-30/h5-9,14-17H,10-13H2,1-4H3,(H,29,31)
定義日:2017-03-29
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-(3-tert-butylphenyl)-4-methyl-3-[6-(morpholin-4-yl)pyrimidin-4-yl]benzamide
92J
92J
表記:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
組成式:C28 H29 F3 N4 O4
SMILES:c1(ncc(cc1c3cnc(c(N2CCOCC2)c3)OC4CCOCC4)NC(c5cccc(C(F)(F)F)c5)=O)C
InChi:InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)
定義日:2017-03-29
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-{2-methyl-5'-(morpholin-4-yl)-6'-[(oxan-4-yl)oxy][3,3'-bipyridin]-5-yl}-3-(trifluoromethyl)benzamide
6OU
6OU
表記:[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
組成式:C39 H76 N O8 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37H,3-16,19-36,40H2,1-2H3,(H,43,44)/b18-17-/t37-/m1/s1
定義日:2016-05-24
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:[(2~{R})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-hexadecanoyloxy-propan-2-yl] (~{Z})-octadec-9-enoate
6SG
6SG
表記:S-[N-(ferrocenylmethyl)carbamoylmethyl]-glutathione
組成式:C23 H22 Fe N4 O7 S
SMILES:[Fe].N[CH](CC[CH](O)NC(=CSCC(=O)NCC1C=CC=C1)C(=O)NCC(O)=O)C(O)=O.C2C=CC=C2
InChi:InChI=1S/C18H21N4O7S.C5H.Fe/c19-12(18(28)29)5-6-14(23)22-13(17(27)21-8-16(25)26)9-30-10-15(24)20-7-11-3-1-2-4-11
定義日:2016-06-15
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:(2~{S},5~{S})-2-azanyl-5-[[(~{Z})-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-1-[2-oxidanylidene-2-(spiro[1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-2,4-diene-1,1'-1$l^{10}-ferrapentacyclo[2.2.0.0^{1,3}.0^{1,5}.0^{2,6}]hexa-3,5-diene]-2'-ylmethylamino)ethyl]sulfanyl-prop-1-en-2-yl]amino]-5-oxidanyl-pentanoic acid
8HV
8HV
表記:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
組成式:C24 H26 F N3 O3
SMILES:N(C(n2cc1c(ccc(F)c1)c2)=O)c4ccc(C3CCN(CC3)C(=O)C(C)(O)C)cc4
InChi:InChI=1S/C24H26FN3O3/c1-24(2,31)22(29)27-11-9-17(10-12-27)16-4-7-21(8-5-16)26-23(30)28-14-18-3-6-20(25)13-19(18)15-28/h3-8,13-15,17,31H,9-12H2,1-2H3,(H,26,30)
定義日:2017-02-09
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:5-fluoro-N-{4-[1-(2-hydroxy-2-methylpropanoyl)piperidin-4-yl]phenyl}-2H-isoindole-2-carboxamide
8HW
8HW
表記:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
組成式:C27 H25 F2 N O6
SMILES:Cc1c(COc2cc(F)c(CNCC(=O)CC(O)=O)cc2F)cccc1c3ccc4OCCOc4c3
InChi:InChI=1S/C27H25F2NO6/c1-16-18(3-2-4-21(16)17-5-6-24-26(10-17)35-8-7-34-24)15-36-25-12-22(28)19(9-23(25)29)13-30-14-20(31)11-27(32)33/h2-6,9-10,12,30H,7-8,11,13-15H2,1H3,(H,32,33)
定義日:2017-02-07
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:4-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-phenyl]methoxy]-2,5-bis(fluoranyl)phenyl]methylamino]-3-oxidanylidene-butanoic acid
8HY
8HY
表記:N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
組成式:C25 H23 N3 O2
SMILES:N(C(c1ccc(cc1)NC(n3cc2c(cccc2)c3)=O)=O)CCCc4ccccc4
InChi:InChI=1S/C25H23N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)20-12-14-23(15-13-20)27-25(30)28-17-21-10-4-5-11-22(21)18-28/h1-5,7-8,10-15,17-18H,6,9,16H2,(H,26,29)(H,27,30)
定義日:2017-02-09
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:N-{4-[(3-phenylpropyl)carbamoyl]phenyl}-2H-isoindole-2-carboxamide
8J8
8J8
表記:~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide
組成式:C27 H32 N2 O4
SMILES:COc1cc(OCc2cccc(c2C)c3ccccc3)cc(OC)c1CNCCNC(C)=O
InChi:InChI=1S/C27H32N2O4/c1-19-22(11-8-12-24(19)21-9-6-5-7-10-21)18-33-23-15-26(31-3)25(27(16-23)32-4)17-28-13-14-29-20(2)30/h5-12,15-16,28H,13-14,17-18H2,1-4H3,(H,29,30)
定義日:2017-02-08
最終更新日:2017-06-23
公開日:2017-06-28
識別子（ID）:~{N}-[2-[[2,6-dimethoxy-4-[(2-methyl-3-phenyl-phenyl)methoxy]phenyl]methylamino]ethyl]ethanamide

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件を2024-07-31に公開中

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