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DNK
DNK
表記:(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
組成式:C22 H25 N O3
SMILES:CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
InChi:InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
定義日:2018-01-24
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
DNZ
DNZ
表記:(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
組成式:C21 H23 Cl N2 O3
SMILES:C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1
定義日:2018-01-24
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
DO5
DO5
表記:(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
組成式:C21 H22 Cl N O4
SMILES:C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
定義日:2018-01-24
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
DOK
DOK
表記:(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
組成式:C22 H24 Cl N O3
SMILES:CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
定義日:2018-01-24
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
E32
E32
表記:7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
組成式:C17 H18 F N5 O
SMILES:N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
InChi:InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
定義日:2018-02-14
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
E3E
E3E
表記:5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
組成式:C18 H13 F N4 O
SMILES:Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
InChi:InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
定義日:2018-02-15
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
EUJ
EUJ
表記:(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
組成式:C25 H49 O19 P3
SMILES:C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O
InChi:InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
定義日:2018-02-01
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
EV7
EV7
表記:2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid
組成式:C20 H14 N2 O3
SMILES:c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4cnnc4
InChi:InChI=1S/C20H14N2O3/c23-20(24)18-10-15(16-11-21-22-12-16)6-8-19(18)25-17-7-5-13-3-1-2-4-14(13)9-17/h1-12H,(H,21,22)(H,23,24)
定義日:2018-02-02
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid
EWD
EWD
表記:2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
組成式:C16 H12 N2 O3
SMILES:c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3
InChi:InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)
定義日:2018-02-06
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
EWG
EWG
表記:3-(1H-pyrazol-4-yl)benzoic acid
組成式:C10 H8 N2 O2
SMILES:c1(cnnc1)c2cc(C(O)=O)ccc2
InChi:InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
定義日:2018-02-06
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:3-(1H-pyrazol-4-yl)benzoic acid
EWJ
EWJ
表記:5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
組成式:C20 H13 F N2 O3
SMILES:c3cccc4cc(Oc1ccc(cc1C(O)=O)c2cnnc2F)ccc34
InChi:InChI=1S/C20H13FN2O3/c21-19-17(11-22-23-19)14-6-8-18(16(10-14)20(24)25)26-15-7-5-12-3-1-2-4-13(12)9-15/h1-11H,(H,22,23)(H,24,25)
定義日:2018-02-06
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
F0V
F0V
表記:2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
組成式:C20 H19 Cl N5
SMILES:c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
InChi:InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
定義日:2018-02-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
F0Y
F0Y
表記:methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
組成式:C24 H28 N6 O2
SMILES:C(=O)(N1CCC(CC1)Cc4cc(C(Nc2nc3c(n2)ccc(n3)C)CC#N)ccc4)OC
InChi:InChI=1S/C24H28N6O2/c1-16-6-7-21-22(26-16)29-23(28-21)27-20(8-11-25)19-5-3-4-18(15-19)14-17-9-12-30(13-10-17)24(31)32-2/h3-7,15,17,20H,8-10,12-14H2,1-2H3,(H2,26,27,28,29)/t20-/m1/s1
定義日:2018-02-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:methyl 4-[(3-{(1R)-2-cyano-1-[(5-methyl-3H-imidazo[4,5-b]pyridin-2-yl)amino]ethyl}phenyl)methyl]piperidine-1-carboxylate
F14
F14
表記:2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
組成式:C21 H21 N5 O3
SMILES:c1(ccc(cc1)Oc4cc(C(Nc3nc2N=C(CC(=O)n2n3)C)C)ccc4)OC
InChi:InChI=1S/C21H21N5O3/c1-13-11-19(27)26-21(22-13)24-20(25-26)23-14(2)15-5-4-6-18(12-15)29-17-9-7-16(28-3)8-10-17/h4-10,12,14H,11H2,1-3H3,(H,23,25)/t14-/m1/s1
定義日:2018-02-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:2-({(1R)-1-[3-(4-methoxyphenoxy)phenyl]ethyl}amino)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one
F1D
F1D
表記:methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
組成式:C22 H25 N7 O4
SMILES:C(=O)(N4CCC(Oc3cc(C(Nc1nn2C(=O)CC(=Nc2n1)C)CC#N)ccc3)CC4)OC
InChi:InChI=1S/C22H25N7O4/c1-14-12-19(30)29-21(24-14)26-20(27-29)25-18(6-9-23)15-4-3-5-17(13-15)33-16-7-10-28(11-8-16)22(31)32-2/h3-5,13,16,18H,6-8,10-12H2,1-2H3,(H,25,27)/t18-/m1/s1
定義日:2018-02-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:methyl 4-(3-{(1R)-2-cyano-1-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]ethyl}phenoxy)piperidine-1-carboxylate
F1V
F1V
表記:N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide
組成式:C16 H22 N2 O2
SMILES:c1(OC)ccc2c(c1)c(CCNC(=O)C(C)(C)C)cn2
InChi:InChI=1S/C16H22N2O2/c1-16(2,3)15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19)
定義日:2018-02-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2,2-dimethylpropanamide
F5D
F5D
表記:5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
組成式:C20 H32 N7 O15 P3 S
SMILES:c12c(N)ncnc1n(cn2)C5C(C(C(COP(=O)(OC(CCCCC3SCC4C3NC(N4)O)=O)OP(=O)(O)OP(=O)(O)O)O5)O)O
InChi:InChI=1S/C20H32N7O15P3S/c21-17-14-18(23-7-22-17)27(8-24-14)19-16(30)15(29)10(39-19)5-38-45(37,42-44(35,36)41-43(32,33)34)40-12(28)4-2-1-3-11-13-9(6-46-11)25-20(31)26-13/h7-11,13,15-16,19-20,25-26,29-31H,1-6H2,(H,35,36)(H2,21,22,23)(H2,32,33,34)/t9-,10+,11-,13?,15+,16+,19+,20+,45-/m0/s1
定義日:2018-02-28
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:5'-O-[(S)-({5-[(2R,3aS,4S,6aR)-2-hydroxyhexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}oxy){[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]adenosine
F6D
F6D
表記:(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
組成式:C24 H25 Cl N8 O
SMILES:c1(OC)ccccc1C(CNc2n4c(nc(C)c2)nc(NC(CC#N)c3cc(ccc3)Cl)n4)N
InChi:InChI=1S/C24H25ClN8O/c1-15-12-22(28-14-19(27)18-8-3-4-9-21(18)34-2)33-24(29-15)31-23(32-33)30-20(10-11-26)16-6-5-7-17(25)13-16/h3-9,12-13,19-20,28H,10,14,27H2,1-2H3,(H,30,32)/t19-,20-/m1/s1
定義日:2018-03-02
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(3R)-3-[(7-{[(2S)-2-amino-2-(2-methoxyphenyl)ethyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]-3-(3-chlorophenyl)propanenitrile
F6J
F6J
表記:2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
組成式:C24 H22 N2 O2
SMILES:CC(Cc1c(ccc(c1)c2cnc3ncc(cc23)c4ccccc4)C(O)=O)C
InChi:InChI=1S/C24H22N2O2/c1-15(2)10-18-11-17(8-9-20(18)24(27)28)22-14-26-23-21(22)12-19(13-25-23)16-6-4-3-5-7-16/h3-9,11-15H,10H2,1-2H3,(H,25,26)(H,27,28)
定義日:2018-03-05
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:2-(2-methylpropyl)-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid
F87
F87
表記:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
組成式:C21 H23 F2 N5 O2
SMILES:n2cc1N(C(=O)C(C)N(c1nc2Nc3cc(F)c(O)c(c3)F)CCC(C)C)CC#C
InChi:InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m1/s1
定義日:2018-03-13
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
FBY
FBY
表記:(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
組成式:C18 H21 F2 N5 O2
SMILES:c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
InChi:InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1
定義日:2018-03-22
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
FCS
FCS
表記:(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
組成式:C21 H23 F2 N5 O2
SMILES:n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F
InChi:InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1
定義日:2018-03-23
最終更新日:2018-03-29
公開日:2018-04-04
識別子（ID）:(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
9KB
9KB
表記:1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
組成式:C17 H21 F N4 O
SMILES:Fc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:InChI=1S/C17H21FN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
定義日:2017-05-30
最終更新日:2018-03-23
公開日:2018-03-28
識別子（ID）:1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
9KE
9KE
表記:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
組成式:C17 H21 Cl N4 O
SMILES:Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:InChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
定義日:2017-05-30
最終更新日:2018-03-23
公開日:2018-03-28
識別子（ID）:1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
A2W
A2W
表記:3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
組成式:C19 H15 F N4
SMILES:Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
InChi:InChI=1S/C19H15FN4/c20-17-8-6-15(7-9-17)19-16(12-23-11-10-21-14-23)13-24(22-19)18-4-2-1-3-5-18/h1-11,13-14H,12H2
定義日:2017-08-09
最終更新日:2018-03-23
公開日:2018-03-28
識別子（ID）:3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole

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件を2024-09-04に公開中

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