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2YX
2YX
表記:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
組成式:C18 H15 N7 O
SMILES:N#Cc1ccc(cc1)CCNc2nc4c(n2)cc3c(N=C(N)NC3=O)c4
InChi:InChI=1S/C18H15N7O/c19-9-11-3-1-10(2-4-11)5-6-21-18-23-14-7-12-13(8-15(14)24-18)22-17(20)25-16(12)26/h1-4,7-8H,5-6H2,(H2,21,23,24)(H3,20,22,25,26)
定義日:2014-04-29
最終更新日:2015-05-15
公開日:2015-05-20
識別子（ID）:4-{2-[(6-amino-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-2-yl)amino]ethyl}benzonitrile
30U
30U
表記:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
組成式:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1ccc(cc1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)2-1-3-12(13)23-8-9-4-6-10(7-5-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
定義日:2014-05-15
最終更新日:2015-05-15
公開日:2015-05-20
識別子（ID）:4-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
31G
31G
表記:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
組成式:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1cccc(c1)COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-11(18-15(17)19-14)5-2-6-12(13)23-8-9-3-1-4-10(7-9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
定義日:2014-05-16
最終更新日:2015-05-15
公開日:2015-05-20
識別子（ID）:3-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
30S
30S
表記:2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
組成式:C15 H14 N4 O4 S
SMILES:O=S(=O)(O)c1ccccc1COc3c2c(nc(nc2N)N)ccc3
InChi:InChI=1S/C15H14N4O4S/c16-14-13-10(18-15(17)19-14)5-3-6-11(13)23-8-9-4-1-2-7-12(9)24(20,21)22/h1-7H,8H2,(H,20,21,22)(H4,16,17,18,19)
定義日:2014-05-14
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:2-{[(2,4-diaminoquinazolin-5-yl)oxy]methyl}benzenesulfonic acid
4P9
4P9
表記:4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
組成式:C13 H11 Cl N2 O3
SMILES:c1cc(Cl)ccc1NN=[C@H]c2c(c(c(cc2)O)O)O
InChi:InChI=1S/C13H11ClN2O3/c14-9-2-4-10(5-3-9)16-15-7-8-1-6-11(17)13(19)12(8)18/h1-7,16-19H/b15-7+
定義日:2015-05-01
最終更新日:2015-05-08
公開日:2015-05-13
識別子（ID）:4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
4JY
4JY
表記:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
組成式:C28 H30 F N5 O2
SMILES:CCOc1cc(OC(C)C)c(F)c(c1)[CH](Nc2ccc(cc2)C(N)=N)c3[nH]cc(n3)c4ccccc4
InChi:InChI=1S/C28H30FN5O2/c1-4-35-21-14-22(25(29)24(15-21)36-17(2)3)26(33-20-12-10-19(11-13-20)27(30)31)28-32-16-23(34-28)18-8-6-5-7-9-18/h5-17,26,33H,4H2,1-3H3,(H3,30,31)(H,32,34)/t26-/m1/s1
定義日:2015-03-24
最終更新日:2015-04-24
公開日:2015-04-29
識別子（ID）:4-[[(R)-(5-ethoxy-2-fluoranyl-3-propan-2-yloxy-phenyl)-(4-phenyl-1H-imidazol-2-yl)methyl]amino]benzenecarboximidamide
3W6
3W6
表記:4-propoxybenzenesulfonamide
組成式:C9 H13 N O3 S
SMILES:O=S(=O)(N)c1ccc(OCCC)cc1
InChi:InChI=1S/C9H13NO3S/c1-2-7-13-8-3-5-9(6-4-8)14(10,11)12/h3-6H,2,7H2,1H3,(H2,10,11,12)
定義日:2014-11-24
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:4-propoxybenzenesulfonamide
3W8
3W8
表記:4-ethoxybenzenesulfonamide
組成式:C8 H11 N O3 S
SMILES:O=S(=O)(N)c1ccc(OCC)cc1
InChi:InChI=1S/C8H11NO3S/c1-2-12-7-3-5-8(6-4-7)13(9,10)11/h3-6H,2H2,1H3,(H2,9,10,11)
定義日:2014-11-24
最終更新日:2015-04-17
公開日:2015-04-22
識別子（ID）:4-ethoxybenzenesulfonamide
V1F
V1F
表記:3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
組成式:C21 H19 F3 N2 O4 S2
SMILES:O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCc3ccccc3
InChi:InChI=1S/C21H19F3N2O4S2/c22-16-17(23)21(31(27,28)12-11-14-7-3-1-4-8-14)19(18(24)20(16)32(25,29)30)26-13-15-9-5-2-6-10-15/h1-10,26H,11-13H2,(H2,25,29,30)
定義日:2014-06-19
最終更新日:2015-04-10
公開日:2015-04-15
識別子（ID）:3-(benzylamino)-2,5,6-trifluoro-4-[(2-phenylethyl)sulfonyl]benzenesulfonamide
WWO
WWO
表記:3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C15 H15 F3 N2 O5 S2
SMILES:O=S(=O)(c2c(F)c(F)c(c(F)c2NCc1ccccc1)S(=O)(=O)N)CCO
InChi:InChI=1S/C15H15F3N2O5S2/c16-10-11(17)15(26(22,23)7-6-21)13(12(18)14(10)27(19,24)25)20-8-9-4-2-1-3-5-9/h1-5,20-21H,6-8H2,(H2,19,24,25)
定義日:2014-06-19
最終更新日:2015-04-10
公開日:2015-04-15
識別子（ID）:3-(benzylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
WWX
WWX
表記:2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
組成式:C22 H21 F3 N2 O6 S2
SMILES:O=S(=O)(c3c(F)c(F)c(c(F)c3NC(c1ccccc1)C(O)c2ccccc2)S(=O)(=O)N)CCO
InChi:InChI=1S/C22H21F3N2O6S2/c23-15-16(24)22(34(30,31)12-11-28)19(17(25)21(15)35(26,32)33)27-18(13-7-3-1-4-8-13)20(29)14-9-5-2-6-10-14/h1-10,18,20,27-29H,11-12H2,(H2,26,32,33)/t18-,20+/m1/s1
定義日:2014-06-16
最終更新日:2015-04-10
公開日:2015-04-15
識別子（ID）:2,3,6-trifluoro-5-{[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino}-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
45Z
45Z
表記:2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
組成式:C20 H9 F N4 O6
SMILES:[O-][N+](=O)c3ccc(Oc2ccc(F)cc2Oc1c(C#N)cc([N+]([O-])=O)cc1)c(C#N)c3
InChi:InChI=1S/C20H9FN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
定義日:2015-02-10
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:2,2'-[(4-fluorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
1FS
1FS
表記:2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
組成式:C20 H9 Cl N4 O6
SMILES:Clc3cc(Oc1ccc([N+]([O-])=O)cc1C#N)c(Oc2ccc([N+]([O-])=O)cc2C#N)cc3
InChi:InChI=1S/C20H9ClN4O6/c21-14-1-4-19(30-17-5-2-15(24(26)27)7-12(17)10-22)20(9-14)31-18-6-3-16(25(28)29)8-13(18)11-23/h1-9H
定義日:2013-01-17
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:2,2'-[(4-chlorobenzene-1,2-diyl)bis(oxy)]bis(5-nitrobenzonitrile)
3GZ
3GZ
表記:hexylbenzene
組成式:C12 H18
SMILES:c1ccccc1CCCCCC
InChi:InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:hexylbenzene
3H0
3H0
表記:propylbenzene
組成式:C9 H12
SMILES:c1ccccc1CCC
InChi:InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:propylbenzene
3H2
3H2
表記:pentylbenzene
組成式:C11 H16
SMILES:c1ccccc1CCCCC
InChi:InChI=1S/C11H16/c1-2-3-5-8-11-9-6-4-7-10-11/h4,6-7,9-10H,2-3,5,8H2,1H3
定義日:2014-08-18
最終更新日:2015-03-27
公開日:2015-04-01
識別子（ID）:pentylbenzene
X00
X00
表記:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
組成式:C44 H58 N4 O3 S2 Si2
SMILES:O=C(c1cc(cc(SC)c1)[Si](O[Si](c4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4)(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6
InChi:InChI=1S/C44H58N4O3S2Si2/c1-52-39-23-37(43(49)47-17-13-33(14-18-47)35-11-7-9-31(21-35)29-45)25-41(27-39)54(3,4)51-55(5,6)42-26-38(24-40(28-42)53-2)44(50)48-19-15-34(16-20-48)36-12-8-10-32(22-36)30-46/h7-12,21-28,33-34H,13-20,29-30,45-46H2,1-6H3
定義日:2013-09-17
最終更新日:2015-03-13
公開日:2015-03-18
識別子（ID）:{(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
3E8
3E8
表記:3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
組成式:C29 H28 N6 O2
SMILES:N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
InChi:InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
定義日:2014-08-11
最終更新日:2015-03-13
公開日:2015-03-18
識別子（ID）:3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
3FE
3FE
表記:3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
組成式:C17 H15 N5 O
SMILES:N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4
InChi:InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21)
定義日:2014-08-07
最終更新日:2015-03-13
公開日:2015-03-18
識別子（ID）:3-[4-(morpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
3JB
3JB
表記:3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
組成式:C20 H17 N7 O2
SMILES:N#Cc1cccc(c1)c5c2c(ncnc2N4CCOC(c3nc(on3)C)C4)nc5
InChi:InChI=1S/C20H17N7O2/c1-12-25-18(26-29-12)16-10-27(5-6-28-16)20-17-15(9-22-19(17)23-11-24-20)14-4-2-3-13(7-14)8-21/h2-4,7,9,11,16H,5-6,10H2,1H3,(H,22,23,24)/t16-/m1/s1
定義日:2014-08-25
最終更新日:2015-03-13
公開日:2015-03-18
識別子（ID）:3-{4-[(2R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl}benzonitrile
43C
43C
表記:4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
組成式:C21 H18 N6
SMILES:N#Cc1ccc(cc1)c3n(cnc3c2ccccc2)CCn4nnc(c4)C
InChi:InChI=1S/C21H18N6/c1-16-14-27(25-24-16)12-11-26-15-23-20(18-5-3-2-4-6-18)21(26)19-9-7-17(13-22)8-10-19/h2-10,14-15H,11-12H2,1H3
定義日:2015-01-25
最終更新日:2015-03-06
公開日:2015-03-11
識別子（ID）:4-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
43D
43D
表記:4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
組成式:C19 H18 N8
SMILES:N#Cc1ccc(cc1)c3n(cnc3c2cn(nc2)C)CCn4nnc(c4)C
InChi:InChI=1S/C19H18N8/c1-14-11-27(24-23-14)8-7-26-13-21-18(17-10-22-25(2)12-17)19(26)16-5-3-15(9-20)4-6-16/h3-6,10-13H,7-8H2,1-2H3
定義日:2015-01-25
最終更新日:2015-03-06
公開日:2015-03-11
識別子（ID）:4-{4-(1-methyl-1H-pyrazol-4-yl)-1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-1H-imidazol-5-yl}benzonitrile
M3T
M3T
表記:3-methylbenzenethiol
組成式:C7 H8 S
SMILES:Sc1cc(ccc1)C
InChi:InChI=1S/C7H8S/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
定義日:2014-05-05
最終更新日:2015-03-06
公開日:2015-03-11
識別子（ID）:3-methylbenzenethiol
J47
J47
表記:5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
組成式:C13 H7 Br Cl N O2
SMILES:Brc2cc(C#N)c(Oc1ccc(Cl)cc1O)cc2
InChi:InChI=1S/C13H7BrClNO2/c14-9-1-3-12(8(5-9)7-16)18-13-4-2-10(15)6-11(13)17/h1-6,17H
定義日:2014-10-27
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:5-bromo-2-(4-chloro-2-hydroxyphenoxy)benzonitrile
6W2
6W2
表記:4-METHOXY-N-(1,3-THIAZOL-2-YL)BENZENESULFONAMIDE
組成式:C10 H10 N2 O3 S2
SMILES:O=S(=O)(Nc1nccs1)c2ccc(OC)cc2
InChi:InChI=1S/C10H10N2O3S2/c1-15-8-2-4-9(5-3-8)17(13,14)12-10-11-6-7-16-10/h2-7H,1H3,(H,11,12)
定義日:2014-07-02
最終更新日:2015-02-27
公開日:2015-03-04
識別子（ID）:4-methoxy-N-(1,3-thiazol-2-yl)benzenesulfonamide

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