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L0Z
L0Z
表記:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
組成式:C36 H38 N6 O2
SMILES:CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
InChi:InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)
定義日:2019-07-12
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
JCQ
JCQ
表記:(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
組成式:C12 H12 N2 O3
SMILES:COc1cccc(COC(=O)c2c[nH]nc2)c1
InChi:InChI=1S/C12H12N2O3/c1-16-11-4-2-3-9(5-11)8-17-12(15)10-6-13-14-7-10/h2-7H,8H2,1H3,(H,13,14)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
JD8
JD8
表記:5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C19 H22 N6
SMILES:CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JDE
JDE
表記:(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
組成式:C17 H15 N3 O3
SMILES:COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3
InChi:InChI=1S/C17H15N3O3/c1-22-16-6-12(11-23-17(21)15-9-19-20-10-15)5-14(7-16)13-3-2-4-18-8-13/h2-10H,11H2,1H3,(H,19,20)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
M96
M96
表記:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C7 H14 O5
SMILES:OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
定義日:2018-03-06
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
JDK
JDK
表記:3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
組成式:C24 H27 N5
SMILES:Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2
InChi:InChI=1S/C24H27N5/c25-24-15-22(26-27-24)21-9-8-20-10-13-29(23(20)14-21)17-19-6-4-18(5-7-19)16-28-11-2-1-3-12-28/h4-10,13-15H,1-3,11-12,16-17H2,(H3,25,26,27)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
JDN
JDN
表記:1~{H}-indol-5-ylboronic acid
組成式:C8 H8 B N O2
SMILES:OB(O)c1ccc2[nH]ccc2c1
InChi:InChI=1S/C8H8BNO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10-12H
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:1~{H}-indol-5-ylboronic acid
JDQ
JDQ
表記:3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
組成式:C18 H16 N4
SMILES:Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2
InChi:InChI=1S/C18H16N4/c19-18-11-16(20-21-18)15-7-6-14-8-9-22(17(14)10-15)12-13-4-2-1-3-5-13/h1-11H,12H2,(H3,19,20,21)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
JE8
JE8
表記:5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C19 H22 N6
SMILES:CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEB
JEB
表記:5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEE
JEE
表記:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C24 H24 N6 O
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEH
JEH
表記:5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C27 H31 N7
SMILES:CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JEK
JEK
表記:5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C25 H26 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
InChi:InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JET
JET
表記:[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
組成式:C14 H14 N2 O5
SMILES:COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
InChi:InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
JEW
JEW
表記:2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
組成式:C19 H15 N5
SMILES:Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
InChi:InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
JF5
JF5
表記:(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
組成式:C11 H10 N2 O2
SMILES:O=C(OCc1ccccc1)c2c[nH]nc2
InChi:InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
JF8
JF8
表記:5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
組成式:C12 H9 N5
SMILES:Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
InChi:InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
JFA
JFA
表記:1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
組成式:C18 H14 Cl2 N4 O
SMILES:c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl
InChi:InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)
定義日:2018-09-07
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
JFB
JFB
表記:5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H14 N6
SMILES:Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
InChi:InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
JFE
JFE
表記:3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
組成式:C19 H18 N4 O
SMILES:COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1
InChi:InChI=1S/C19H18N4O/c1-24-16-4-2-3-13(9-16)12-23-8-7-14-5-6-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
JFT
JFT
表記:3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
組成式:C18 H13 Cl N6
SMILES:Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
InChi:InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)
定義日:2019-02-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
KBD
KBD
表記:5'-O-(benzylcarbamoyl)guanosine
組成式:C18 H20 N6 O6
SMILES:N1C(c2c(N=C1N)n(cn2)C4C(C(C(COC(NCc3ccccc3)=O)O4)O)O)=O
InChi:InChI=1S/C18H20N6O6/c19-17-22-14-11(15(27)23-17)21-8-24(14)16-13(26)12(25)10(30-16)7-29-18(28)20-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,25-26H,6-7H2,(H,20,28)(H3,19,22,23,27)/t10-,12-,13-,16-/m1/s1
定義日:2018-11-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5'-O-(benzylcarbamoyl)guanosine
KBJ
KBJ
表記:5'-O-[(2-phenylethyl)carbamoyl]guanosine
組成式:C19 H22 N6 O6
SMILES:C(NCCc1ccccc1)(OCC4OC(n2c3c(nc2)C(NC(=N3)N)=O)C(C4O)O)=O
InChi:InChI=1S/C19H22N6O6/c20-18-23-15-12(16(28)24-18)22-9-25(15)17-14(27)13(26)11(31-17)8-30-19(29)21-7-6-10-4-2-1-3-5-10/h1-5,9,11,13-14,17,26-27H,6-8H2,(H,21,29)(H3,20,23,24,28)/t11-,13-,14-,17-/m1/s1
定義日:2018-11-19
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:5'-O-[(2-phenylethyl)carbamoyl]guanosine
T14
T14
表記:3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
組成式:C23 H19 F6 N3 O
SMILES:C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
InChi:InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
定義日:2019-03-08
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
O4Y
O4Y
表記:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid
組成式:C11 H10 N2 O3
SMILES:CC(C(O)=O)N2C=Nc1c(cccc1)C2=O
InChi:InChI=1S/C11H10N2O3/c1-7(11(15)16)13-6-12-9-5-3-2-4-8(9)10(13)14/h2-7H,1H3,(H,15,16)/t7-/m1/s1
定義日:2019-06-11
最終更新日:2019-09-13
公開日:2019-09-18
識別子（ID）:(2R)-2-(4-oxoquinazolin-3(4H)-yl)propanoic acid

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