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K2V
K2V
表記:(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
組成式:C12 H13 N3
SMILES:n2cc(c1ccc(cc1)C(N)C)cnc2
InChi:InChI=1S/C12H13N3/c1-9(13)10-2-4-11(5-3-10)12-6-14-8-15-7-12/h2-9H,13H2,1H3/t9-/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(1R)-1-[4-(pyrimidin-5-yl)phenyl]ethan-1-amine
K31
K31
表記:2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
組成式:C11 H13 N3
SMILES:n2nc(c(c1ccccc1N)c2C)C
InChi:InChI=1S/C11H13N3/c1-7-11(8(2)14-13-7)9-5-3-4-6-10(9)12/h3-6H,12H2,1-2H3,(H,13,14)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-(3,5-dimethyl-1H-pyrazol-4-yl)aniline
K3D
K3D
表記:4-acetyl-N-ethylpiperazine-1-carboxamide
組成式:C9 H17 N3 O2
SMILES:N1(CCN(CC1)C(=O)C)C(NCC)=O
InChi:InChI=1S/C9H17N3O2/c1-3-10-9(14)12-6-4-11(5-7-12)8(2)13/h3-7H2,1-2H3,(H,10,14)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-acetyl-N-ethylpiperazine-1-carboxamide
K3P
K3P
表記:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
組成式:C8 H7 Cl N4 O
SMILES:n1c(c(cnc1)Cl)Oc2cnn(C)c2
InChi:InChI=1S/C8H7ClN4O/c1-13-4-6(2-12-13)14-8-7(9)3-10-5-11-8/h2-5H,1H3
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:5-chloro-4-[(1-methyl-1H-pyrazol-4-yl)oxy]pyrimidine
K3V
K3V
表記:7,8-dimethoxyphthalazin-1(2H)-one
組成式:C10 H10 N2 O3
SMILES:N1N=Cc2c(C1=O)c(c(OC)cc2)OC
InChi:InChI=1S/C10H10N2O3/c1-14-7-4-3-6-5-11-12-10(13)8(6)9(7)15-2/h3-5H,1-2H3,(H,12,13)
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:7,8-dimethoxyphthalazin-1(2H)-one
K3Y
K3Y
表記:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
組成式:C10 H16 N4 O
SMILES:NC(=O)c2c(C1CCCNC1)nn(C)c2
InChi:InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1
定義日:2018-10-25
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
K5P
K5P
表記:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
組成式:C27 H27 N O4
SMILES:c4c(N3C(c1ccc(cc1)OC)C(c2ccccc2C3=O)C(=O)O)ccc(c4)C(C)(C)C
InChi:InChI=1S/C27H27NO4/c1-27(2,3)18-11-13-19(14-12-18)28-24(17-9-15-20(32-4)16-10-17)23(26(30)31)21-7-5-6-8-22(21)25(28)29/h5-16,23-24H,1-4H3,(H,30,31)/t23-,24+/m0/s1
定義日:2018-10-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3S,4S)-2-(4-tert-butylphenyl)-3-(4-methoxyphenyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
K5S
K5S
表記:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
組成式:C29 H27 Cl F N O5
SMILES:Fc1ccc5c(c1)C(=O)N(c2cc(Cl)c(C(C)(C)C)cc2)C(c4cc3OCCOc3cc4)C5CC(O)=O
InChi:InChI=1S/C29H27ClFNO5/c1-29(2,3)22-8-6-18(14-23(22)30)32-27(16-4-9-24-25(12-16)37-11-10-36-24)20(15-26(33)34)19-7-5-17(31)13-21(19)28(32)35/h4-9,12-14,20,27H,10-11,15H2,1-3H3,(H,33,34)/t20-,27+/m0/s1
定義日:2018-10-31
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:[(3S,4S)-2-(4-tert-butyl-3-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-fluoro-1-oxo-1,2,3,4-tetrahydroisoquinolin-4-yl]acetic acid
KHM
KHM
表記:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
組成式:C20 H20 N4 O4
SMILES:c1ccccc1c4cc(O)n2c(c(cn2)C(NC3CCCCC3C(O)=O)=O)n4
InChi:InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
定義日:2018-12-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(1R,2S)-2-[(7-hydroxy-5-phenylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
FWH
FWH
表記:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
組成式:C25 H20 N2
SMILES:Cn1c2ccccc2c3cc(ccc13)C(=C)c4cc(C)nc5ccccc45
InChi:InChI=1S/C25H20N2/c1-16-14-21(19-8-4-6-10-23(19)26-16)17(2)18-12-13-25-22(15-18)20-9-5-7-11-24(20)27(25)3/h4-15H,2H2,1,3H3
定義日:2018-08-03
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:9-methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
30I
30I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
組成式:C17 H23 N9 O2
SMILES:COc1ncc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2-methoxypyrimidin-5-yl)pyrazine-2-carboxamide
32I
32I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
組成式:C18 H25 N9 O3
SMILES:COc1ncc(c(OC)n1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C18H25N9O3/c1-29-16-10(9-22-18(26-16)30-2)11-14(27-7-5-3-4-6-8-27)24-13(19)12(23-11)15(28)25-17(20)21/h9H,3-8H2,1-2H3,(H2,19,24)(H4,20,21,25,28)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
CVQ
CVQ
表記:2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
組成式:C27 H24 F2 N6 O4
SMILES:COc1cnccc1Nc2nc(ncc2OC)c3nn(Cc4c(F)cc(OCCO)cc4F)c5ccccc35
InChi:InChI=1S/C27H24F2N6O4/c1-37-23-13-30-8-7-21(23)32-26-24(38-2)14-31-27(33-26)25-17-5-3-4-6-22(17)35(34-25)15-18-19(28)11-16(12-20(18)29)39-10-9-36/h3-8,11-14,36H,9-10,15H2,1-2H3,(H,30,31,32,33)
定義日:2017-12-08
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:2-[3,5-bis(fluoranyl)-4-[[3-[5-methoxy-4-[(3-methoxypyridin-4-yl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CVT
CVT
表記:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
組成式:C21 H20 N2 O4
SMILES:COc1cc(cc(OC)c1OC)C(=O)NN=Cc2cccc3ccccc23
InChi:InChI=1S/C21H20N2O4/c1-25-18-11-16(12-19(26-2)20(18)27-3)21(24)23-22-13-15-9-6-8-14-7-4-5-10-17(14)15/h4-13H,1-3H3,(H,23,24)/b22-13+
定義日:2017-12-08
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3,4,5-trimethoxy-~{N}-[(~{E})-naphthalen-1-ylmethylideneamino]benzamide
ELQ
ELQ
表記:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
組成式:C12 H14 F2 N2 O
SMILES:CN1CCN(CC1)C(=O)c2ccc(F)c(F)c2
InChi:InChI=1S/C12H14F2N2O/c1-15-4-6-16(7-5-15)12(17)9-2-3-10(13)11(14)8-9/h2-3,8H,4-7H2,1H3
定義日:2018-03-27
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:[3,4-bis(fluoranyl)phenyl]-(4-methylpiperazin-1-yl)methanone
H28
H28
表記:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
組成式:C23 H18 Cl2 F N3 O2
SMILES:Fc1c(Cl)cccc1[CH]2[CH]3[CH](C=NC3=O)N(CC4CC4)[C]25C(=O)Nc6cc(Cl)ccc56
InChi:InChI=1S/C23H18Cl2FN3O2/c24-12-6-7-14-16(8-12)28-22(31)23(14)19(13-2-1-3-15(25)20(13)26)18-17(9-27-21(18)30)29(23)10-11-4-5-11/h1-3,6-9,11,17-19H,4-5,10H2,(H,28,31)/t17-,18+,19-,23+/m0/s1
定義日:2018-11-07
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3~{S},3'~{R},3'~{a}~{S},6'~{a}~{R})-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-(cyclopropylmethyl)spiro[1~{H}-indole-3,2'-3~{a},6~{a}-dihydro-3~{H}-pyrrolo[3,4-b]pyrrole]-2,4'-dione
DZB
DZB
表記:N-(2,2-Diphenylethyl)-4-hydroxy-1,2,5-thiadiazole-3-carboxamide
組成式:C17 H15 N3 O2 S
SMILES:Oc1nsnc1C(=O)NCC(c2ccccc2)c3ccccc3
InChi:InChI=1S/C17H15N3O2S/c21-16(15-17(22)20-23-19-15)18-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,21)(H,20,22)
定義日:2018-02-06
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:~{N}-(2,2-diphenylethyl)-4-oxidanyl-1,2,5-thiadiazole-3-carboxamide
50I
50I
表記:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-Ncarbamimidoyl-pyrazine-2-carboxamide
組成式:C20 H23 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2oc3ccccc3c2)c(nc1N)N4CCCCCC4
InChi:InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-6-(1-benzofuran-2-yl)-~{N}-carbamimidoyl-pyrazine-2-carboxamide
94I
94I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
組成式:C16 H21 N9 O
SMILES:NC(=N)NC(=O)c1nc(c2cncnc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N9O/c17-13-12(15(26)24-16(18)19)22-11(10-7-20-9-21-8-10)14(23-13)25-5-3-1-2-4-6-25/h7-9H,1-6H2,(H2,17,23)(H4,18,19,24,26)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-pyrimidin-5-yl-pyrazine-2-carboxamide
9BF
9BF
表記:4-(1~{H}-indol-3-yl)butan-2-one
組成式:C12 H13 N O
SMILES:CC(=O)CCc1c[nH]c2ccccc12
InChi:InChI=1S/C12H13NO/c1-9(14)6-7-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7H2,1H3
定義日:2018-03-08
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-(1~{H}-indol-3-yl)butan-2-one
9UL
9UL
表記:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
組成式:C13 H14 N2
SMILES:CN1CCCC1=C2C=Nc3ccccc23
InChi:InChI=1S/C13H14N2/c1-15-8-4-7-13(15)11-9-14-12-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3/b13-11+
定義日:2018-08-06
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:(3~{Z})-3-(1-methylpyrrolidin-2-ylidene)indole
27I
27I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
組成式:C16 H23 N9 O
SMILES:Cn1cc(cn1)c2nc(c(N)nc2N3CCCCCC3)C(=O)NC(N)=N
InChi:InChI=1S/C16H23N9O/c1-24-9-10(8-20-24)11-14(25-6-4-2-3-5-7-25)22-13(17)12(21-11)15(26)23-16(18)19/h8-9H,2-7H2,1H3,(H2,17,22)(H4,18,19,23,26)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(1-methylpyrazol-4-yl)pyrazine-2-carboxamide
28I
28I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
組成式:C16 H21 N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2cocc2)c(nc1N)N3CCCCCC3
InChi:InChI=1S/C16H21N7O2/c17-13-12(15(24)22-16(18)19)20-11(10-5-8-25-9-10)14(21-13)23-6-3-1-2-4-7-23/h5,8-9H,1-4,6-7H2,(H2,17,21)(H4,18,19,22,24)
定義日:2018-02-15
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(furan-3-yl)pyrazine-2-carboxamide
A8O
A8O
表記:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
組成式:C20 H23 N3 O2
SMILES:C(N1CCC(CC1)O)C(c2cc(C)n(c2C)c3ccc(C#N)cc3)=O
InChi:InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
定義日:2018-10-19
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:4-{3-[(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzonitrile
09I
09I
表記:3-azanyl-5-(azepan-1-yl)-N-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide
組成式:C20 H22 F N7 O2
SMILES:NC(=N)NC(=O)c1nc(c2oc3cccc(F)c3c2)c(nc1N)N4CCCCCC4
InChi:InChI=1S/C20H22FN7O2/c21-12-6-5-7-13-11(12)10-14(30-13)15-18(28-8-3-1-2-4-9-28)26-17(22)16(25-15)19(29)27-20(23)24/h5-7,10H,1-4,8-9H2,(H2,22,26)(H4,23,24,27,29)
定義日:2018-02-16
最終更新日:2018-12-14
公開日:2018-12-19
識別子（ID）:3-azanyl-5-(azepan-1-yl)-~{N}-carbamimidoyl-6-(4-fluoranyl-1-benzofuran-2-yl)pyrazine-2-carboxamide

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