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62O
62O
表記:6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
組成式:C11 H10 N4 O
SMILES:c12c(ccc(OC)c1)nc(n2)c3ccnn3
InChi:InChI=1S/C11H10N4O/c1-16-7-2-3-8-10(6-7)14-11(13-8)9-4-5-12-15-9/h2-6H,1H3,(H,12,15)(H,13,14)
定義日:2016-01-18
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:6-methoxy-2-(1H-pyrazol-5-yl)-1H-benzimidazole
63E
63E
表記:4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
組成式:C15 H17 N5
SMILES:c3cnc1c(c(cn1)c2nc(N)nc(c2)CCCC)c3
InChi:InChI=1S/C15H17N5/c1-2-3-5-10-8-13(20-15(16)19-10)12-9-18-14-11(12)6-4-7-17-14/h4,6-9H,2-3,5H2,1H3,(H,17,18)(H2,16,19,20)
定義日:2016-01-19
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:4-butyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
67B
67B
表記:N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
組成式:C17 H17 N3 O2
SMILES:c3c(C(=O)N(C)C)cc(C1=CN(C)C(=O)c2c1ccn2)cc3
InChi:InChI=1S/C17H17N3O2/c1-19(2)16(21)12-6-4-5-11(9-12)14-10-20(3)17(22)15-13(14)7-8-18-15/h4-10,18H,1-3H3
定義日:2016-02-10
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:N,N-dimethyl-3-(6-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl)benzamide
67C
67C
表記:3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
組成式:C20 H21 N3 O2
SMILES:CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
InChi:InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3
定義日:2016-02-10
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide
4V7
4V7
表記:N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
組成式:C23 H27 F2 N7 O2
SMILES:n1c2c(cc(F)c1)c(c(n2)CO)c3nc(c(F)cn3)NC4CCCC(C4)NC(N5CCCC5)=O
InChi:InChI=1S/C23H27F2N7O2/c24-13-8-16-19(18(12-33)30-20(16)26-10-13)22-27-11-17(25)21(31-22)28-14-4-3-5-15(9-14)29-23(34)32-6-1-2-7-32/h8,10-11,14-15,33H,1-7,9,12H2,(H,26,30)(H,29,34)(H,27,28,31)/t14-,15+/m0/s1
定義日:2015-06-04
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:N-[(1R,3S)-3-({5-fluoro-2-[5-fluoro-2-(hydroxymethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl}amino)cyclohexyl]pyrrolidine-1-carboxamide
5Q0
5Q0
表記:quinolin-5-ol
組成式:C9 H7 N O
SMILES:Oc1cccc2ncccc12
InChi:InChI=1S/C9H7NO/c11-9-5-1-4-8-7(9)3-2-6-10-8/h1-6,11H
定義日:2015-11-07
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:quinolin-5-ol
5S9
5S9
表記:~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
組成式:C11 H9 F2 N3 O
SMILES:Cn1nccc1C(=O)Nc2ccc(F)cc2F
InChi:InChI=1S/C11H9F2N3O/c1-16-10(4-5-14-16)11(17)15-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H,15,17)
定義日:2015-11-20
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide
5SB
5SB
表記:~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
組成式:C14 H12 N4 O
SMILES:CC(=O)Nc1ccc(c2c[nH]nc2)c3cccnc13
InChi:InChI=1S/C14H12N4O/c1-9(19)18-13-5-4-11(10-7-16-17-8-10)12-3-2-6-15-14(12)13/h2-8H,1H3,(H,16,17)(H,18,19)
定義日:2015-11-20
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:~{N}-[5-(1~{H}-pyrazol-4-yl)quinolin-8-yl]ethanamide
5SG
5SG
表記:isoquinolin-5-ol
組成式:C9 H7 N O
SMILES:Oc1cccc2cnccc12
InChi:InChI=1S/C9H7NO/c11-9-3-1-2-7-6-10-5-4-8(7)9/h1-6,11H
定義日:2015-11-21
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:isoquinolin-5-ol
2H4
2H4
表記:(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
組成式:C16 H17 N O4
SMILES:Oc1ccc(cc1O)CC3c2c(cc(O)c(O)c2)CCN3
InChi:InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m0/s1
定義日:2014-03-27
最終更新日:2016-06-03
公開日:2016-06-08
識別子（ID）:(1S)-1-(3,4-dihydroxybenzyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
6DP
6DP
表記:~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
組成式:C8 H9 N3 O2 S
SMILES:C[S](=O)(=O)Nc1cccc2[nH]ncc12
InChi:InChI=1S/C8H9N3O2S/c1-14(12,13)11-8-4-2-3-7-6(8)5-9-10-7/h2-5,11H,1H3,(H,9,10)
定義日:2016-04-06
最終更新日:2016-06-02
公開日:2016-04-27
識別子（ID）:~{N}-(1~{H}-indazol-4-yl)methanesulfonamide
WX5
WX5
表記:(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
組成式:C26 H35 Cl N6 O5 S
SMILES:NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccc3CO
InChi:InChI=1S/C26H35ClN6O5S/c27-21-11-10-19(16-34)20(14-21)15-31-24(35)23-9-5-13-33(23)25(36)22(8-4-12-30-26(28)29)32-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,32,34H,4-5,8-9,12-13,15-17H2,(H,31,35)(H4,28,29,30)/t22-,23+/m1/s1
定義日:2015-05-20
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(2S)-1-[(2R)-5-carbamimidamido-2-[(phenylmethyl)sulfonylamino]pentanoyl]-N-[[5-chloranyl-2-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
5D1
5D1
表記:N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
組成式:C28 H35 N3 O3
SMILES:Cc1cc(ccc1)CN2CCC(CC2)CNC(=O)CCCOC=4c3ccccc3N(C(C=4)=O)C
InChi:InChI=1S/C28H35N3O3/c1-21-7-5-8-23(17-21)20-31-14-12-22(13-15-31)19-29-27(32)11-6-16-34-26-18-28(33)30(2)25-10-4-3-9-24(25)26/h3-5,7-10,17-18,22H,6,11-16,19-20H2,1-2H3,(H,29,32)
定義日:2015-09-07
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:N-{[1-(3-methylbenzyl)piperidin-4-yl]methyl}-4-[(1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)oxy]butanamide
5D2
5D2
表記:N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
組成式:C25 H33 Cl N8 O
SMILES:c1c(Cl)cccc1N2CCN(CC2)CCCNC(=O)C3CCN(CC3)c4ccc5n(n4)c(C)nn5
InChi:InChI=1S/C25H33ClN8O/c1-19-28-29-23-6-7-24(30-34(19)23)33-12-8-20(9-13-33)25(35)27-10-3-11-31-14-16-32(17-15-31)22-5-2-4-21(26)18-22/h2,4-7,18,20H,3,8-17H2,1H3,(H,27,35)
定義日:2015-09-07
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
7P1
7P1
表記:2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
組成式:C17 H18 N O8 P
SMILES:c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O
InChi:InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25)
定義日:2015-05-27
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid
7P2
7P2
表記:2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
組成式:C18 H20 N O8 P
SMILES:c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O
InChi:InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26)
定義日:2015-05-27
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid
8AA
8AA
表記:8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
組成式:C26 H25 N6 O7 P
SMILES:P(OCC6C(CC(n5c1NC(=NC(c1nc5N(c4ccc3cc2ccccc2cc3c4)C(C)=O)=O)N)O6)O)(O)O
InChi:InChI=1S/C26H25N6O7P/c1-13(33)31(18-7-6-16-8-14-4-2-3-5-15(14)9-17(16)10-18)26-28-22-23(29-25(27)30-24(22)35)32(26)21-11-19(34)20(39-21)12-38-40(36)37/h2-10,19-21,34,36-37H,11-12H2,1H3,(H3,27,29,30,35)/t19-,20+,21+/m0/s1
定義日:2016-05-13
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:8-[acetyl(anthracen-2-yl)amino]-2'-deoxy-5'-O-(dihydroxyphosphanyl)guanosine
OB1
OB1
表記:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C24 H21 N O5 S
SMILES:c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(Nc5ccccc5)(=O)=O
InChi:InChI=1S/C24H21NO5S/c26-18-10-6-15(7-11-18)22-20-14-21(31(28,29)25-17-4-2-1-3-5-17)24(30-20)23(22)16-8-12-19(27)13-9-16/h1-13,20-21,24-27H,14H2/t20-,21+,24+/m0/s1
定義日:2015-05-18
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB2
OB2
表記:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C25 H23 N O5 S
SMILES:c1c(ccc(c1)O)C2=C(C3C(CC2O3)S(=O)(N(c4ccccc4)C)=O)c5ccc(O)cc5
InChi:InChI=1S/C25H23NO5S/c1-26(18-5-3-2-4-6-18)32(29,30)22-15-21-23(16-7-11-19(27)12-8-16)24(25(22)31-21)17-9-13-20(28)14-10-17/h2-14,21-22,25,27-28H,15H2,1H3/t21-,22+,25+/m0/s1
定義日:2015-05-18
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-N-methyl-N-phenyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB3
OB3
表記:(1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C25 H22 Cl N O5 S
SMILES:c1cc(ccc1O)C2=C(C3CC(C2O3)S(=O)(N(C)c4c(Cl)cccc4)=O)c5ccc(cc5)O
InChi:InChI=1S/C25H22ClNO5S/c1-27(20-5-3-2-4-19(20)26)33(30,31)22-14-21-23(15-6-10-17(28)11-7-15)24(25(22)32-21)16-8-12-18(29)13-9-16/h2-13,21-22,25,28-29H,14H2,1H3/t21-,22+,25+/m0/s1
定義日:2015-05-21
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-N-(2-chlorophenyl)-5,6-bis(4-hydroxyphenyl)-N-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB4
OB4
表記:(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C27 H27 N O6 S
SMILES:c1c(ccc(c1)C3=C(c2ccc(O)cc2)C4OC3C(C4)S(=O)(N(c5ccc(OC)cc5)CC)=O)O
InChi:InChI=1S/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m0/s1
定義日:2015-05-21
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB5
OB5
表記:(1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C27 H27 N O6 S
SMILES:c5c(ccc(C=1C3CC(C(C=1c2ccc(cc2)O)O3)S(=O)(N(c4ccc(cc4)OC)CC)=O)c5)O
InChi:InChI=1S/C27H27NO6S/c1-3-28(19-8-14-22(33-2)15-9-19)35(31,32)24-16-23-25(17-4-10-20(29)11-5-17)26(27(24)34-23)18-6-12-21(30)13-7-18/h4-15,23-24,27,29-30H,3,16H2,1-2H3/t23-,24+,27+/m1/s1
定義日:2015-05-21
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1R,2S,4R)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(4-methoxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB6
OB6
表記:(1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C26 H24 Cl N O5 S
SMILES:c1(ccc(cc1)C=2C4CC(C(C=2c3ccc(cc3)O)O4)S(=O)(N(c5ccc(cc5)Cl)CC)=O)O
InChi:InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m0/s1
定義日:2015-05-28
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB7
OB7
表記:(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C26 H24 Cl N O5 S
SMILES:c1(O)ccc(cc1)C3=C(c2ccc(cc2)O)C4OC3C(C4)S(=O)(N(CC)c5ccc(cc5)Cl)=O
InChi:InChI=1S/C26H24ClNO5S/c1-2-28(19-9-7-18(27)8-10-19)34(31,32)23-15-22-24(16-3-11-20(29)12-4-16)25(26(23)33-22)17-5-13-21(30)14-6-17/h3-14,22-23,26,29-30H,2,15H2,1H3/t22-,23+,26+/m1/s1
定義日:2015-05-28
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1R,2S,4R)-N-(4-chlorophenyl)-N-ethyl-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
OB8
OB8
表記:(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide
組成式:C30 H27 N O5 S
SMILES:c1c(O)ccc(c1)C3=C(c2ccc(O)cc2)C4CC(C3O4)S(=O)(N(CC)c5ccc6c(c5)cccc6)=O
InChi:InChI=1S/C30H27NO5S/c1-2-31(23-12-7-19-5-3-4-6-22(19)17-23)37(34,35)27-18-26-28(20-8-13-24(32)14-9-20)29(30(27)36-26)21-10-15-25(33)16-11-21/h3-17,26-27,30,32-33H,2,18H2,1H3/t26-,27+,30+/m0/s1
定義日:2015-05-28
最終更新日:2016-05-27
公開日:2016-06-01
識別子（ID）:(1S,2R,4S)-N-ethyl-5,6-bis(4-hydroxyphenyl)-N-(naphthalen-2-yl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonamide

225946

件を2024-10-09に公開中

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