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H7W
H7W
表記:(1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
組成式:C21 H29 N3 O2
SMILES:C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
InChi:InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m0/s1
定義日:2018-11-20
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(1~{S})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
H7Z
H7Z
表記:(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
組成式:C21 H29 N3 O2
SMILES:C[CH]1N(C2CCN(CC2)C3CCCCC3)C(=O)c4c1cccc4C(N)=O
InChi:InChI=1S/C21H29N3O2/c1-14-17-8-5-9-18(20(22)25)19(17)21(26)24(14)16-10-12-23(13-11-16)15-6-3-2-4-7-15/h5,8-9,14-16H,2-4,6-7,10-13H2,1H3,(H2,22,25)/t14-/m1/s1
定義日:2018-11-21
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(1~{R})-2-(1-cyclohexylpiperidin-4-yl)-1-methyl-3-oxidanylidene-1~{H}-isoindole-4-carboxamide
ERJ
ERJ
表記:9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
組成式:C14 H14 N4 O4 S
SMILES:n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)c4cscc4
InChi:InChI=1S/C14H14N4O4S/c19-3-8-11(20)12(21)14(22-8)18-6-17-10-9(7-1-2-23-4-7)15-5-16-13(10)18/h1-2,4-6,8,11-12,14,19-21H,3H2/t8-,11-,12-,14-/m1/s1
定義日:2018-01-30
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:9-beta-D-ribofuranosyl-6-(thiophen-3-yl)-9H-purine
ERP
ERP
表記:6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
組成式:C24 H20 N4 O4
SMILES:n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)C#Cc5ccc(c4ccccc4)cc5
InChi:InChI=1S/C24H20N4O4/c29-12-19-21(30)22(31)24(32-19)28-14-27-20-18(25-13-26-23(20)28)11-8-15-6-9-17(10-7-15)16-4-2-1-3-5-16/h1-7,9-10,13-14,19,21-22,24,29-31H,12H2/t19-,21-,22-,24-/m1/s1
定義日:2018-01-30
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:6-[([1,1'-biphenyl]-4-yl)ethynyl]-9-beta-D-ribofuranosyl-9H-purine
ERS
ERS
表記:(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol
組成式:C20 H24 N6 O4
SMILES:n1c(c2c(nc1)n(cn2)C3C(O)C(C(O3)CO)O)N4CCN(CC4)c5ccccc5
InChi:InChI=1S/C20H24N6O4/c27-10-14-16(28)17(29)20(30-14)26-12-23-15-18(21-11-22-19(15)26)25-8-6-24(7-9-25)13-4-2-1-3-5-13/h1-5,11-12,14,16-17,20,27-29H,6-10H2/t14-,16-,17-,20-/m1/s1
定義日:2018-01-30
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenylpiperazin-1-yl)-9H-purin-9-yl]tetrahydrofuran-3,4-diol (non-preferred name)
EUQ
EUQ
表記:2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
組成式:C27 H31 Cl N10 O2
SMILES:CCC(=O)NCCn1cc(CNCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)nn1
InChi:InChI=1S/C27H31ClN10O2/c1-3-24(39)31-12-13-38-17-20(36-37-38)15-30-14-18-8-10-19(11-9-18)33-27-32-16-22(28)25(35-27)34-23-7-5-4-6-21(23)26(40)29-2/h4-11,16-17,30H,3,12-15H2,1-2H3,(H,29,40)(H,31,39)(H2,32,33,34,35)
定義日:2018-04-19
最終更新日:2019-04-26
公開日:2019-05-01
識別子（ID）:2-[[5-chloranyl-2-[[4-[[[1-[2-(propanoylamino)ethyl]-1,2,3-triazol-4-yl]methylamino]methyl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
HJM
HJM
表記:(5beta)-12-methoxyibogamine
組成式:C20 H26 N2 O
SMILES:N14CC2CC(C1C(C2)c3nc5c(c3CC4)cc(OC)cc5)CC
InChi:InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1
定義日:2018-07-06
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(5beta)-12-methoxyibogamine
J6H
J6H
表記:(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid
組成式:C14 H12 Cl N O3
SMILES:OC(=O)C[CH](c1ccc(Cl)cc1)C2=CC(=O)NC=C2
InChi:InChI=1S/C14H12ClNO3/c15-11-3-1-9(2-4-11)12(8-14(18)19)10-5-6-16-13(17)7-10/h1-7,12H,8H2,(H,16,17)(H,18,19)/t12-/m0/s1
定義日:2019-02-07
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-(4-chlorophenyl)-3-(2-oxidanylidene-1~{H}-pyridin-4-yl)propanoic acid
J6K
J6K
表記:(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
組成式:C26 H28 N4 O5 S
SMILES:COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN(C)[S](=O)(=O)c4ccccc4)c3
InChi:InChI=1S/C26H28N4O5S/c1-17-10-11-18(12-20(17)16-29(2)36(33,34)21-8-6-5-7-9-21)22(15-25(31)32)19-13-23-26(24(14-19)35-4)30(3)28-27-23/h5-14,22H,15-16H2,1-4H3,(H,31,32)/t22-/m0/s1
定義日:2019-02-07
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-(7-methoxy-1-methyl-benzotriazol-5-yl)-3-[4-methyl-3-[[methyl(phenylsulfonyl)amino]methyl]phenyl]propanoic acid
J6N
J6N
表記:(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
組成式:C16 H14 Cl N3 O2
SMILES:Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)cc3
InChi:InChI=1S/C16H14ClN3O2/c1-20-15-7-4-11(8-14(15)18-19-20)13(9-16(21)22)10-2-5-12(17)6-3-10/h2-8,13H,9H2,1H3,(H,21,22)/t13-/m1/s1
定義日:2019-02-07
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
J6Q
J6Q
表記:(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
組成式:C17 H16 Cl N3 O2
SMILES:Cn1nnc2cc(ccc12)[CH](CC(O)=O)c3ccc(Cl)c(C)c3
InChi:InChI=1S/C17H16ClN3O2/c1-10-7-11(3-5-14(10)18)13(9-17(22)23)12-4-6-16-15(8-12)19-20-21(16)2/h3-8,13H,9H2,1-2H3,(H,22,23)/t13-/m0/s1
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
J6T
J6T
表記:2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
組成式:C23 H23 N O4
SMILES:N[CH](CO)c1cccc(c1)c2cccc(COc3ccccc3CC(O)=O)c2
InChi:InChI=1S/C23H23NO4/c24-21(14-25)19-9-4-8-18(12-19)17-7-3-5-16(11-17)15-28-22-10-2-1-6-20(22)13-23(26)27/h1-12,21,25H,13-15,24H2,(H,26,27)/t21-/m1/s1
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid
J7B
J7B
表記:2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
組成式:C22 H20 N2 O3
SMILES:NCc1cccc(c1)c2cccc(c2)C(=O)Nc3ccccc3CC(O)=O
InChi:InChI=1S/C22H20N2O3/c23-14-15-5-3-7-16(11-15)17-8-4-9-19(12-17)22(27)24-20-10-2-1-6-18(20)13-21(25)26/h1-12H,13-14,23H2,(H,24,27)(H,25,26)
定義日:2019-02-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
J8H
J8H
表記:(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
組成式:C27 H28 N4 O6 S
SMILES:COc1cc(cc2nnn(C)c12)[CH](CC(O)=O)c3ccc(C)c(CN4CCOc5ccccc5[S]4(=O)=O)c3
InChi:InChI=1S/C27H28N4O6S/c1-17-8-9-18(12-20(17)16-31-10-11-37-23-6-4-5-7-25(23)38(31,34)35)21(15-26(32)33)19-13-22-27(24(14-19)36-3)30(2)29-28-22/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,32,33)/t21-/m0/s1
定義日:2019-02-09
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3~{S})-3-[3-[[1,1-bis(oxidanylidene)-3,4-dihydro-5,1$l^{6},2-benzoxathiazepin-2-yl]methyl]-4-methyl-phenyl]-3-(7-methoxy-1-methyl-benzotriazol-5-yl)propanoic acid
JDV
JDV
表記:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C33 H41 F N4 O7 S2
SMILES:C21OCC3C(C(CO1)C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O
InChi:InChI=1S/C33H41FN4O7S2/c1-18(2)14-38(47(41,42)23-9-10-26-29(13-23)46-32(36-26)35-22-7-8-22)15-28(39)27(11-19-3-5-21(34)6-4-19)37-33(40)45-30-20-12-24-25(30)17-44-31(24)43-16-20/h3-6,9-10,13,18,20,22,24-25,27-28,30-31,39H,7-8,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
定義日:2018-09-05
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
JDY
JDY
表記:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
組成式:C33 H41 F N4 O7 S2
SMILES:C21OCC3C(C(CO1)C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O
InChi:InChI=1S/C33H41FN4O7S2/c1-18(2)14-38(47(41,42)23-8-9-26-29(13-23)46-32(36-26)35-22-6-7-22)15-28(39)27(11-19-4-3-5-21(34)10-19)37-33(40)45-30-20-12-24-25(30)17-44-31(24)43-16-20/h3-5,8-10,13,18,20,22,24-25,27-28,30-31,39H,6-7,11-12,14-17H2,1-2H3,(H,35,36)(H,37,40)/t20-,24-,25-,27+,28-,30+,31+/m1/s1
定義日:2018-09-05
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
JKW
JKW
表記:2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
組成式:C21 H23 F3 N4 O2 S2
SMILES:CN1CCC(CC1)CNC2=NC(=O)C(=[SH]2)Cc3csc(n3)c4ccc(OC(F)(F)F)cc4
InChi:InChI=1S/C21H23F3N4O2S2/c1-28-8-6-13(7-9-28)11-25-20-27-18(29)17(32-20)10-15-12-31-19(26-15)14-2-4-16(5-3-14)30-21(22,23)24/h2-5,12-13,32H,6-11H2,1H3,(H,25,27,29)
定義日:2019-03-08
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:2-[(1-methylpiperidin-4-yl)methylamino]-5-[[2-[4-(trifluoromethyloxy)phenyl]-1,3-thiazol-4-yl]methyl]-1,3-thiazol-4-one
KU1
KU1
表記:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
組成式:C11 H9 N3 O4
SMILES:C(=O)(O)CNC(=O)C=2C(c1ccccc1NN=2)=O
InChi:InChI=1S/C11H9N3O4/c15-8(16)5-12-11(18)9-10(17)6-3-1-2-4-7(6)13-14-9/h1-4H,5H2,(H,12,18)(H,13,17)(H,15,16)
定義日:2019-01-14
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-(4-oxo-1,4-dihydrocinnoline-3-carbonyl)glycine
EP8
EP8
表記:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
組成式:C21 H19 N3 O3
SMILES:OC(=O)c1cnn(c2ccccc2)c1OCCCc3c[nH]c4ccccc34
InChi:InChI=1S/C21H19N3O3/c25-21(26)18-14-23-24(16-8-2-1-3-9-16)20(18)27-12-6-7-15-13-22-19-11-5-4-10-17(15)19/h1-5,8-11,13-14,22H,6-7,12H2,(H,25,26)
定義日:2018-04-06
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:5-[3-(1~{H}-indol-3-yl)propoxy]-1-phenyl-pyrazole-4-carboxylic acid
KEP
KEP
表記:N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H13 Cl F2 N6 O2
SMILES:c1(cc(Cl)ccc1OC(F)F)c4nn(cc4NC(=O)c3c2ncccn2nc3)C
InChi:InChI=1S/C18H13ClF2N6O2/c1-26-9-13(24-17(28)12-8-23-27-6-2-5-22-16(12)27)15(25-26)11-7-10(19)3-4-14(11)29-18(20)21/h2-9,18H,1H3,(H,24,28)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-{3-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
KES
KES
表記:N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C17 H11 Cl F2 N6 O2
SMILES:c2nn1cccnc1c2C(=O)Nc3cnnc3c4cc(ccc4OC(F)F)Cl
InChi:InChI=1S/C17H11ClF2N6O2/c18-9-2-3-13(28-17(19)20)10(6-9)14-12(8-22-25-14)24-16(27)11-7-23-26-5-1-4-21-15(11)26/h1-8,17H,(H,22,25)(H,24,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-{5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
KEV
KEV
表記:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
組成式:C19 H17 Cl N6 O2
SMILES:c4c(C(=O)Nc2cn(nc2c1cc(ccc1OC)Cl)C)c3nn(cc3cn4)C
InChi:InChI=1S/C19H17ClN6O2/c1-25-9-11-7-21-8-14(17(11)23-25)19(27)22-15-10-26(2)24-18(15)13-6-12(20)4-5-16(13)28-3/h4-10H,1-3H3,(H,22,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-2-methyl-2H-pyrazolo[4,3-c]pyridine-7-carboxamide
KEY
KEY
表記:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
組成式:C18 H15 Cl N6 O2
SMILES:c4(c3nn(cc3NC(=O)c1cncc2c1nnc2)C)cc(Cl)ccc4OC
InChi:InChI=1S/C18H15ClN6O2/c1-25-9-14(17(24-25)12-5-11(19)3-4-15(12)27-2)22-18(26)13-8-20-6-10-7-21-23-16(10)13/h3-9H,1-2H3,(H,21,23)(H,22,26)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[3-(5-chloro-2-methoxyphenyl)-1-methyl-1H-pyrazol-4-yl]-1H-pyrazolo[4,3-c]pyridine-7-carboxamide
KF1
KF1
表記:N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C21 H16 N6 O2
SMILES:c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
InChi:InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
KF4
KF4
表記:N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
組成式:C18 H14 N8 O2
SMILES:c21cnnc1cc(c(c2)c3nncc3NC(c4cnn5c4nccc5)=O)OC
InChi:InChI=1S/C18H14N8O2/c1-28-15-6-13-10(7-20-24-13)5-11(15)16-14(9-21-25-16)23-18(27)12-8-22-26-4-2-3-19-17(12)26/h2-9H,1H3,(H,20,24)(H,21,25)(H,23,27)
定義日:2018-11-29
最終更新日:2019-04-19
公開日:2019-04-24
識別子（ID）:N-[5-(6-methoxy-1H-indazol-5-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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件を2025-02-19に公開中

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