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JKU
JKU
表記:(2S)-2-[[(2S)-2-[2-[(2-azanyl-4-oxidanylidene-3H-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
組成式:C31 H33 N9 O8
SMILES:NC1=Nc2nc(cnc2C(=O)N1)C(=O)NCC(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CCCNC(=O)OCc4ccccc4)C(O)=O
InChi:InChI=1S/C31H33N9O8/c32-30-39-25-24(28(44)40-30)34-15-22(37-25)26(42)35-16-23(41)36-21(14-18-8-3-1-4-9-18)27(43)38-20(29(45)46)12-7-13-33-31(47)48-17-19-10-5-2-6-11-19/h1-6,8-11,15,20-21H,7,12-14,16-17H2,(H,33,47)(H,35,42)(H,36,41)(H,38,43)(H,45,46)(H3,32,37,39,40,44)/t20-,21-/m0/s1
定義日:2022-08-18
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:(2~{S})-2-[[(2~{S})-2-[2-[(2-azanyl-4-oxidanylidene-3~{H}-pteridin-7-yl)carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-5-(phenylmethoxycarbonylamino)pentanoic acid
K4C
K4C
表記:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
組成式:C16 H17 N5 O2
SMILES:CCCc1nc2ncnn2c(c3ccncc3)c1C(=O)OCC
InChi:InChI=1S/C16H17N5O2/c1-3-5-12-13(15(22)23-4-2)14(11-6-8-17-9-7-11)21-16(20-12)18-10-19-21/h6-10H,3-5H2,1-2H3
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:ethyl 5-propyl-7-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
K4O
K4O
表記:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
組成式:C13 H12 F N5
SMILES:Cc1cc(NCc2ccccc2F)n3ncnc3n1
InChi:InChI=1S/C13H12FN5/c1-9-6-12(19-13(18-9)16-8-17-19)15-7-10-4-2-3-5-11(10)14/h2-6,8,15H,7H2,1H3
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:~{N}-[(2-fluorophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
K5I
K5I
表記:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
組成式:C19 H11 F3 N2 O2 S2
SMILES:OC(=O)C(Sc1nc(cc(c1C#N)C(F)(F)F)c2sccc2)c3ccccc3
InChi:InChI=1S/C19H11F3N2O2S2/c20-19(21,22)13-9-14(15-7-4-8-27-15)24-17(12(13)10-23)28-16(18(25)26)11-5-2-1-3-6-11/h1-9,16H,(H,25,26)
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
K5U
K5U
表記:2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
組成式:C16 H13 Cl N4 O S
SMILES:Clc1ccccc1Nc2scc(n2)C(=O)NCc3ccccn3
InChi:InChI=1S/C16H13ClN4OS/c17-12-6-1-2-7-13(12)20-16-21-14(10-23-16)15(22)19-9-11-5-3-4-8-18-11/h1-8,10H,9H2,(H,19,22)(H,20,21)
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:2-[(2-chlorophenyl)amino]-~{N}-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
K69
K69
表記:1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
組成式:C17 H20 N6 O2
SMILES:CN1C(=O)N(C)c2cc(Nc3cc(ncn3)N4CCOCC4)ccc12
InChi:InChI=1S/C17H20N6O2/c1-21-13-4-3-12(9-14(13)22(2)17(21)24)20-15-10-16(19-11-18-15)23-5-7-25-8-6-23/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20)
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:1,3-dimethyl-5-[(6-morpholin-4-ylpyrimidin-4-yl)amino]benzimidazol-2-one
K6R
K6R
表記:2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile
組成式:C13 H10 Cl N3
SMILES:Clc1nccc(NCc2ccccc2)c1C#N
InChi:InChI=1S/C13H10ClN3/c14-13-11(8-15)12(6-7-16-13)17-9-10-4-2-1-3-5-10/h1-7H,9H2,(H,16,17)
定義日:2022-05-19
最終更新日:2022-11-11
公開日:2022-11-16
識別子（ID）:2-chloranyl-4-[(phenylmethyl)amino]pyridine-3-carbonitrile
WXB
WXB
表記:6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
組成式:C14 H16 N4 O3
SMILES:O=C(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1
InChi:InChI=1S/C14H16N4O3/c19-12-10-7-9(8-15-11(10)16-14(21)17-12)13(20)18-5-3-1-2-4-6-18/h7-8H,1-6H2,(H2,15,16,17,19,21)
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:6-(azepane-1-carbonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
WXK
WXK
表記:N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
組成式:C11 H12 N4 O4 S
SMILES:CC1(CC1)NS(=O)(=O)c1cnc2NC(=O)NC(=O)c2c1
InChi:InChI=1S/C11H12N4O4S/c1-11(2-3-11)15-20(18,19)6-4-7-8(12-5-6)13-10(17)14-9(7)16/h4-5,15H,2-3H2,1H3,(H2,12,13,14,16,17)
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:N-(1-methylcyclopropyl)-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-6-sulfonamide
WXO
WXO
表記:6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
組成式:C13 H16 N4 O4 S
SMILES:O=S(=O)(c1cc2C(=O)NC(=O)Nc2nc1)N1CCCCCC1
InChi:InChI=1S/C13H16N4O4S/c18-12-10-7-9(8-14-11(10)15-13(19)16-12)22(20,21)17-5-3-1-2-4-6-17/h7-8H,1-6H2,(H2,14,15,16,18,19)
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:6-(azepane-1-sulfonyl)pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione
WXT
WXT
表記:1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
組成式:C16 H24 N6 O
SMILES:CC1(CCC1)C(=O)NCC(Nc1ncnc2[NH]cnc21)C(C)C
InChi:InChI=1S/C16H24N6O/c1-10(2)11(7-17-15(23)16(3)5-4-6-16)22-14-12-13(19-8-18-12)20-9-21-14/h8-11H,4-7H2,1-3H3,(H,17,23)(H2,18,19,20,21,22)/t11-/m1/s1
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:1-methyl-N-{(2S)-3-methyl-2-[(9H-purin-6-yl)amino]butyl}cyclobutane-1-carboxamide
WXX
WXX
表記:3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
組成式:C18 H28 N6 O
SMILES:CCC(CNC(=O)CCC1CCCCC1)Nc1ncnc2[NH]ncc12
InChi:InChI=1S/C18H28N6O/c1-2-14(23-17-15-11-22-24-18(15)21-12-20-17)10-19-16(25)9-8-13-6-4-3-5-7-13/h11-14H,2-10H2,1H3,(H,19,25)(H2,20,21,22,23,24)/t14-/m1/s1
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:3-cyclohexyl-N-{(2R)-2-[(1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]butyl}propanamide
LX6
LX6
表記:2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
組成式:C9 H10 N2 S
SMILES:N#Cc1c2CCCCc2sc1N
InChi:InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
定義日:2022-03-09
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
WY6
WY6
表記:3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
組成式:C18 H22 N6 O
SMILES:CCC(NC(=O)CCc1ccccc1)CNc1ncnc2nc[NH]c12
InChi:InChI=1S/C18H22N6O/c1-2-14(24-15(25)9-8-13-6-4-3-5-7-13)10-19-17-16-18(21-11-20-16)23-12-22-17/h3-7,11-12,14H,2,8-10H2,1H3,(H,24,25)(H2,19,20,21,22,23)/t14-/m0/s1
定義日:2022-10-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:3-phenyl-N-{(2S)-1-[(7H-purin-6-yl)amino]butan-2-yl}propanamide
LXK
LXK
表記:2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
組成式:C11 H14 N2 S
SMILES:CC1(C)CCCc2sc(N)c(C#N)c12
InChi:InChI=1S/C11H14N2S/c1-11(2)5-3-4-8-9(11)7(6-12)10(13)14-8/h3-5,13H2,1-2H3
定義日:2022-07-18
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:2-azanyl-4,4-dimethyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
WYI
WYI
表記:(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
組成式:C27 H36 N10 O3
SMILES:CC(C)(C)c1cc(nn1C)Nc1nc(nc2[NH]ncc12)NC(COC(=O)N1CC(CN)OCC1)c1ccccc1
InChi:InChI=1S/C27H36N10O3/c1-27(2,3)21-12-22(35-36(21)4)31-23-19-14-29-34-24(19)33-25(32-23)30-20(17-8-6-5-7-9-17)16-40-26(38)37-10-11-39-18(13-28)15-37/h5-9,12,14,18,20H,10-11,13,15-16,28H2,1-4H3,(H3,29,30,31,32,33,34,35)/t18-,20+/m1/s1
定義日:2022-10-24
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2R)-2-(aminomethyl)morpholine-4-carboxylate
LXU
LXU
表記:(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
組成式:C18 H17 N5 O S
SMILES:C[C]1(CCCc2sc(N)c(C#N)c12)c3onc(n3)c4ccc(N)cc4
InChi:InChI=1S/C18H17N5OS/c1-18(8-2-3-13-14(18)12(9-19)15(21)25-13)17-22-16(23-24-17)10-4-6-11(20)7-5-10/h4-7H,2-3,8,20-21H2,1H3/t18-/m0/s1
定義日:2022-07-18
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(4~{S})-4-[3-(4-aminophenyl)-1,2,4-oxadiazol-5-yl]-2-azanyl-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
U8L
U8L
表記:(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
組成式:C30 H23 N O5
SMILES:Oc1ccc(NC2C#CCCC#CC3C(=CC(C)=C2C3C=O)OC)c2c1C(=O)c1ccccc1C2=O
InChi:InChI=1S/C30H23NO5/c1-17-15-25(36-2)18-9-5-3-4-6-12-22(26(17)21(18)16-32)31-23-13-14-24(33)28-27(23)29(34)19-10-7-8-11-20(19)30(28)35/h7-8,10-11,13-16,18,21-22,31,33H,3-4H2,1-2H3/t18-,21-,22-/m0/s1
定義日:2022-08-10
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(1R,8S,13S)-8-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-12-methoxy-10-methylbicyclo[7.3.1]trideca-9,11-diene-2,6-diyne-13-carbaldehyde
WQO
WQO
表記:(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
組成式:C17 H15 N O5
SMILES:Nc1ccc(c(O)c1)C(=O)OC1c2ccccc2CC1C(=O)O
InChi:InChI=1S/C17H15NO5/c18-10-5-6-12(14(19)8-10)17(22)23-15-11-4-2-1-3-9(11)7-13(15)16(20)21/h1-6,8,13,15,19H,7,18H2,(H,20,21)/t13-,15-/m0/s1
定義日:2022-10-13
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(1R,2S)-1-[(4-amino-2-hydroxybenzoyl)oxy]-2,3-dihydro-1H-indene-2-carboxylic acid
XMV
XMV
表記:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
組成式:C27 H28 F3 N5 O2
SMILES:C1N(C(CCCC)CN(C1=O)c2cc(OC(F)(F)F)ccc2)Cc3cncn3Cc4ccc(cc4)C#N
InChi:InChI=1S/C27H28F3N5O2/c1-2-3-5-23-17-35(22-6-4-7-25(12-22)37-27(28,29)30)26(36)18-33(23)16-24-14-32-19-34(24)15-21-10-8-20(13-31)9-11-21/h4,6-12,14,19,23H,2-3,5,15-18H2,1H3/t23-/m0/s1
定義日:2020-12-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
XN4
XN4
表記:(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
組成式:C26 H28 Cl F3 N4 O2
SMILES:c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(cc3)Cl)cc(c4)OC(F)(F)F
InChi:InChI=1S/C26H28ClF3N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
定義日:2020-12-21
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(5S)-5-butyl-4-({1-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
XO1
XO1
表記:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
組成式:C27 H27 F4 N5 O2
SMILES:c4cc(N1CC(CCCC)N(CC1=O)Cc2n(cnc2)Cc3ccc(C#N)c(c3)F)cc(c4)OC(F)(F)F
InChi:InChI=1S/C27H27F4N5O2/c1-2-3-5-22-16-36(21-6-4-7-24(11-21)38-27(29,30)31)26(37)17-34(22)15-23-13-33-18-35(23)14-19-8-9-20(12-32)25(28)10-19/h4,6-11,13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
定義日:2020-12-22
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:4-{[5-({(2S)-2-butyl-5-oxo-4-[3-(trifluoromethoxy)phenyl]piperazin-1-yl}methyl)-1H-imidazol-1-yl]methyl}-2-fluorobenzonitrile
XO4
XO4
表記:(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
組成式:C26 H28 F4 N4 O2
SMILES:C2C(=O)N(c1cc(ccc1)OC(F)(F)F)CC(CCCC)N2Cc3n(cnc3)Cc4ccc(F)cc4
InChi:InChI=1S/C26H28F4N4O2/c1-2-3-5-22-16-34(21-6-4-7-24(12-21)36-26(28,29)30)25(35)17-32(22)15-23-13-31-18-33(23)14-19-8-10-20(27)11-9-19/h4,6-13,18,22H,2-3,5,14-17H2,1H3/t22-/m0/s1
定義日:2020-12-22
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(5S)-5-butyl-4-({1-[(4-fluorophenyl)methyl]-1H-imidazol-5-yl}methyl)-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
XO7
XO7
表記:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
組成式:C25 H26 Br F3 N4 O2
SMILES:c1ccc(cc1OC(F)(F)F)N2CC(CCC)N(CC2=O)Cc4cncn4Cc3ccc(Br)cc3
InChi:InChI=1S/C25H26BrF3N4O2/c1-2-4-21-15-33(20-5-3-6-23(11-20)35-25(27,28)29)24(34)16-31(21)14-22-12-30-17-32(22)13-18-7-9-19(26)10-8-18/h3,5-12,17,21H,2,4,13-16H2,1H3/t21-/m0/s1
定義日:2020-12-22
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-propyl-1-[3-(trifluoromethoxy)phenyl]piperazin-2-one
XOA
XOA
表記:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one
組成式:C25 H28 Br Cl N4 O
SMILES:c4cc(N1C(CN(C(CCCC)C1)Cc2n(cnc2)Cc3ccc(Br)cc3)=O)cc(c4)Cl
InChi:InChI=1S/C25H28BrClN4O/c1-2-3-6-23-16-31(22-7-4-5-21(27)12-22)25(32)17-29(23)15-24-13-28-18-30(24)14-19-8-10-20(26)11-9-19/h4-5,7-13,18,23H,2-3,6,14-17H2,1H3/t23-/m0/s1
定義日:2020-12-22
最終更新日:2022-11-04
公開日:2022-11-09
識別子（ID）:(5S)-4-({1-[(4-bromophenyl)methyl]-1H-imidazol-5-yl}methyl)-5-butyl-1-(3-chlorophenyl)piperazin-2-one

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件を2025-10-22に公開中

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