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9TH
9TH
表記:pentamethylcyclopentadienyl iridium [N-benzensulfonamide-(2-pyridylmethyl-4-benzensulfonamide)amin] chloride
組成式:C28 H31 Cl Ir N3 O4 S2
SMILES:O=S(=O)(N)c1ccc(cc1)c2cc3n(cc2)[Ir+3]9876([Cl-])([N-](C3)S(=O)(=O)c4ccccc4)c5(c9(c8(c7(C)[C-]56C)C)C)C
InChi:InChI=1S/C18H16N3O4S2.C10H15.ClH.Ir/c19-26(22,23)17-8-6-14(7-9-17)15-10-11-20-16(12-15)13-21-27(24,25)18-4-2-1-3-5-18
定義日:2013-02-27
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:chloro[(1,2,3,4,5-eta)-1,2,3,4,5-pentamethylcyclopentadienylato][4-(2-{[(phenylsulfonyl)amino-kappaN]methyl}pyridin-4-yl-kappaN)benzenesulfonamidato]iridium
2XE
2XE
表記:4-bromobenzenethiol
組成式:C6 H5 Br S
SMILES:Brc1ccc(S)cc1
InChi:InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H
定義日:2014-04-04
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:4-bromobenzenethiol
2XG
2XG
表記:3,4-difluorobenzenethiol
組成式:C6 H4 F2 S
SMILES:Fc1ccc(S)cc1F
InChi:InChI=1S/C6H4F2S/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
定義日:2014-04-04
最終更新日:2014-09-05
公開日:2014-09-10
識別子（ID）:3,4-difluorobenzenethiol
2XK
2XK
表記:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
組成式:C17 H14 N2 O5
SMILES:N#Cc1ccc(cc1)C(=O)Cc2c(cc(OC)c(OC)c2)[N+]([O-])=O
InChi:InChI=1S/C17H14N2O5/c1-23-16-8-13(14(19(21)22)9-17(16)24-2)7-15(20)12-5-3-11(10-18)4-6-12/h3-6,8-9H,7H2,1-2H3
定義日:2014-05-12
最終更新日:2014-09-05
公開日:2014-07-02
識別子（ID）:4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile
30Z
30Z
表記:4-[(2R,3S)-3-[(3,4-DIHYDROXYPHENYL)METHYL]-2-METHYLBUTYL]BENZENE-1,2-DIOL
組成式:C18 H22 O4
SMILES:Oc1ccc(cc1O)CC(C)C(C)Cc2ccc(O)c(O)c2
InChi:InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1
定義日:2011-06-10
最終更新日:2014-09-05
識別子（ID）:4,4'-[(2S,3S)-2,3-dimethylbutane-1,4-diyl]dibenzene-1,2-diol
31F
31F
表記:4-(4-oxidanylidene-3H-quinazolin-2-yl)benzenesulfonamide
組成式:C14 H11 N3 O3 S
SMILES:O=S(=O)(N)c3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3
InChi:InChI=1S/C14H11N3O3S/c15-21(19,20)10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H2,15,19,20)(H,16,17,18)
定義日:2013-06-24
最終更新日:2014-09-05
公開日:2013-10-30
識別子（ID）:4-(4-oxo-3,4-dihydroquinazolin-2-yl)benzenesulfonamide
1X2
1X2
表記:6-isothiocyanatohexylbenzene
組成式:C13 H17 N S
SMILES:S=C=N/CCCCCCc1ccccc1
InChi:InChI=1S/C13H17NS/c15-12-14-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10H,1-2,4,7-8,11H2
定義日:2014-02-25
最終更新日:2014-09-05
公開日:2014-03-05
識別子（ID）:(6-isothiocyanatohexyl)benzene
7R9
7R9
表記:5-Chloro-thiophene-2-carboxylic acid [(S)-2-[2-difluoromethoxy-3-(2-oxo-piperidin-1-yl)-benzenesulfonylamino]-3-((S)-3-dimethylamino-pyrrolidin-1-yl)-3-oxo-propyl]-amide
組成式:C26 H32 Cl F2 N5 O6 S2
SMILES:O=C(NCC(C(=O)N1CCC(N(C)C)C1)NS(=O)(=O)c3cccc(N2C(=O)CCCC2)c3OC(F)F)c4sc(Cl)cc4
InChi:InChI=1S/C26H32ClF2N5O6S2/c1-32(2)16-11-13-33(15-16)25(37)17(14-30-24(36)19-9-10-21(27)41-19)31-42(38,39)20-7-5-6-18(23(20)40-26(28)29)34-12-4-3-8-22(34)35/h5-7,9-10,16-17,26,31H,3-4,8,11-15H2,1-2H3,(H,30,36)/t16-,17-/m0/s1
定義日:2013-06-18
最終更新日:2014-09-05
公開日:2013-12-25
識別子（ID）:5-chloro-N-{(2S)-2-({[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl}thiophene-2-carboxamide
N6A
N6A
表記:N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
組成式:C18 H18 N4 O4 S
SMILES:O=S(=O)(c1ccccc1)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
InChi:InChI=1S/C18H18N4O4S/c1-21(27(25,26)14-10-6-3-7-11-14)15-16(19)22(18(24)20-17(15)23)12-13-8-4-2-5-9-13/h2-11H,12,19H2,1H3,(H,20,23,24)
定義日:2012-05-01
最終更新日:2014-09-05
公開日:2012-10-26
識別子（ID）:N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-methylbenzenesulfonamide
42M
42M
表記:{4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]
組成式:C14 H14 N2 O7
SMILES:O=[N+](O)c2ccc(Oc1ccc(cc1OC)CO)c([N+](=O)O)c2
InChi:InChI=1S/C14H14N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/q+2
定義日:2011-12-11
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:{4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]
43F
43F
表記:2,4-DICHLORO-1-[4-(CHLOROMETHYL)-2-METHOXYPHENOXY]BENZENE
組成式:C14 H11 Cl3 O2
SMILES:Clc2cc(Cl)ccc2Oc1ccc(cc1OC)CCl
InChi:InChI=1S/C14H11Cl3O2/c1-18-14-6-9(8-15)2-4-13(14)19-12-5-3-10(16)7-11(12)17/h2-7H,8H2,1H3
定義日:2011-12-12
最終更新日:2014-09-05
公開日:2012-09-21
識別子（ID）:2,4-dichloro-1-[4-(chloromethyl)-2-methoxyphenoxy]benzene (non-preferred name)
ODO
ODO
表記:4-[(E)-C-methyl-N-oxidanyl-carbonimidoyl]benzene-1,3-diol
組成式:C8 H9 N O3
SMILES:N(/O)=C(c1ccc(O)cc1O)C
InChi:InChI=1S/C8H9NO3/c1-5(9-12)7-3-2-6(10)4-8(7)11/h2-4,10-12H,1H3/b9-5+
定義日:2012-10-05
最終更新日:2014-09-05
公開日:2013-06-26
識別子（ID）:4-[(1E)-N-hydroxyethanimidoyl]benzene-1,3-diol
A9N
A9N
表記:N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
組成式:C15 H16 N2 O3 S
SMILES:O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
InChi:InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3
定義日:2011-11-26
最終更新日:2014-09-05
識別子（ID）:N-(cycloprop-2-en-1-yl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
B3V
B3V
表記:N-[2-(diethylamino)ethyl]-3-methoxy-benzenesulfonamide
組成式:C13 H22 N2 O3 S
SMILES:O=S(=O)(NCCN(CC)CC)c1cc(OC)ccc1
InChi:InChI=1S/C13H22N2O3S/c1-4-15(5-2)10-9-14-19(16,17)13-8-6-7-12(11-13)18-3/h6-8,11,14H,4-5,9-10H2,1-3H3
定義日:2012-08-24
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:N-[2-(diethylamino)ethyl]-3-methoxybenzenesulfonamide
B3W
B3W
表記:4-chloranyl-N-[2-(diethylamino)ethyl]benzenesulfonamide
組成式:C12 H19 Cl N2 O2 S
SMILES:O=S(=O)(c1ccc(Cl)cc1)NCCN(CC)CC
InChi:InChI=1S/C12H19ClN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-7-5-11(13)6-8-12/h5-8,14H,3-4,9-10H2,1-2H3
定義日:2012-08-24
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide
B3Z
B3Z
表記:N-[2-(diethylamino)ethyl]-2-fluoranyl-benzenesulfonamide
組成式:C12 H19 F N2 O2 S
SMILES:Fc1ccccc1S(=O)(=O)NCCN(CC)CC
InChi:InChI=1S/C12H19FN2O2S/c1-3-15(4-2)10-9-14-18(16,17)12-8-6-5-7-11(12)13/h5-8,14H,3-4,9-10H2,1-2H3
定義日:2012-08-24
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:N-[2-(diethylamino)ethyl]-2-fluorobenzenesulfonamide
BBE
BBE
表記:N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
組成式:C19 H20 N4 O4 S
SMILES:O=S(=O)(c1cc(ccc1)C)N(C2=C(N)N(C(=O)NC2=O)Cc3ccccc3)C
InChi:InChI=1S/C19H20N4O4S/c1-13-7-6-10-15(11-13)28(26,27)22(2)16-17(20)23(19(25)21-18(16)24)12-14-8-4-3-5-9-14/h3-11H,12,20H2,1-2H3,(H,21,24,25)
定義日:2012-08-03
最終更新日:2014-09-05
公開日:2012-10-26
識別子（ID）:N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N,3-dimethylbenzenesulfonamide
P2F
P2F
表記:5-[1,1-bis(oxidanylidene)-1,2-thiazinan-2-yl]-N3-[(2S,3R)-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-butan-2-yl]-N1,N1-dipropyl-benzene-1,3-dicarboxamide
組成式:C38 H52 N4 O6 S
SMILES:O=S4(=O)N(c3cc(C(=O)NC(Cc1ccccc1)C(O)CNC(c2cccc(OC)c2)(C)C)cc(C(=O)N(CCC)CCC)c3)CCCC4
InChi:InChI=1S/C38H52N4O6S/c1-6-18-41(19-7-2)37(45)30-23-29(24-32(25-30)42-20-11-12-21-49(42,46)47)36(44)40-34(22-28-14-9-8-10-15-28)35(43)27-39-38(3,4)31-16-13-17-33(26-31)48-5/h8-10,13-17,23-26,34-35,39,43H,6-7,11-12,18-22,27H2,1-5H3,(H,40,44)/t34-,35+/m0/s1
定義日:2014-01-08
最終更新日:2014-09-05
公開日:2014-06-18
識別子（ID）:5-(1,1-dioxido-1,2-thiazinan-2-yl)-N'-[(2S,3R)-3-hydroxy-4-{[2-(3-methoxyphenyl)propan-2-yl]amino}-1-phenylbutan-2-yl]-N,N-dipropylbenzene-1,3-dicarboxamide
P9M
P9M
表記:N-cyclopentyl-5-(3,5-dimethylisoxazol-4-yl)-2-methylbenzenesulfonamide
組成式:C17 H22 N2 O3 S
SMILES:O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3CCCC3
InChi:InChI=1S/C17H22N2O3S/c1-11-8-9-14(17-12(2)18-22-13(17)3)10-16(11)23(20,21)19-15-6-4-5-7-15/h8-10,15,19H,4-7H2,1-3H3
定義日:2011-11-26
最終更新日:2014-09-05
識別子（ID）:N-cyclopentyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylbenzenesulfonamide
50Q
50Q
表記:5-(3,4-dichloro-phenoxy)-benzene-1,3-diol
組成式:C12 H8 Cl2 O3
SMILES:Clc2ccc(Oc1cc(O)cc(O)c1)cc2Cl
InChi:InChI=1S/C12H8Cl2O3/c13-11-2-1-9(6-12(11)14)17-10-4-7(15)3-8(16)5-10/h1-6,15-16H
定義日:2013-05-30
最終更新日:2014-09-05
公開日:2013-10-23
識別子（ID）:5-(3,4-dichlorophenoxy)benzene-1,3-diol
PS8
PS8
表記:2,6-DICHLORO-4-(6-PIPERAZIN-1-YLPYRIDIN-3-YL)-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
組成式:C21 H24 Cl2 N6 O2 S
SMILES:Clc3cc(c1ccc(nc1)N2CCNCC2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4C)C)C
InChi:InChI=1S/C21H24Cl2N6O2S/c1-13-20(14(2)28(3)26-13)27-32(30,31)21-17(22)10-16(11-18(21)23)15-4-5-19(25-12-15)29-8-6-24-7-9-29/h4-5,10-12,24,27H,6-9H2,1-3H3
定義日:2011-09-29
最終更新日:2014-09-05
識別子（ID）:2,6-dichloro-4-[6-(piperazin-1-yl)pyridin-3-yl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
QMI
QMI
表記:4-BROMO-2,6-DICHLORO-N-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE
組成式:C12 H12 Br Cl2 N3 O2 S
SMILES:Clc1cc(Br)cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C
InChi:InChI=1S/C12H12BrCl2N3O2S/c1-6-11(7(2)18(3)16-6)17-21(19,20)12-9(14)4-8(13)5-10(12)15/h4-5,17H,1-3H3
定義日:2011-09-29
最終更新日:2014-09-05
識別子（ID）:4-bromo-2,6-dichloro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
3I6
3I6
表記:4-((5-BROMO-4-(PROP-2-YN-1-YLAMINO)PYRIMIDIN-2-YL)AMINO)BENZENESULFONAMIDE
組成式:C13 H16 Br N5 O3 S
SMILES:O=S(=O)(N)c1ccc(cc1)Nc2nc(c(Br)cn2)NC(C)CO
InChi:InChI=1S/C13H16BrN5O3S/c1-8(7-20)17-12-11(14)6-16-13(19-12)18-9-2-4-10(5-3-9)23(15,21)22/h2-6,8,20H,7H2,1H3,(H2,15,21,22)(H2,16,17,18,19)/t8-/m1/s1
定義日:2013-03-26
最終更新日:2014-09-05
公開日:2013-09-04
識別子（ID）:4-[(5-bromo-4-{[(2R)-1-hydroxypropan-2-yl]amino}pyrimidin-2-yl)amino]benzenesulfonamide
BU6
BU6
表記:5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide
組成式:C14 H16 Cl F N4 O2 S
SMILES:Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3
InChi:InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2
定義日:2013-06-25
最終更新日:2014-09-05
公開日:2014-07-16
識別子（ID）:5-chloro-2-fluoro-N-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]benzenesulfonamide
T3E
T3E
表記:3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
組成式:C16 H15 N7 O2 S2
SMILES:O=S(=O)(N)c1cccc(c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC
InChi:InChI=1S/C16H15N7O2S2/c1-9-14(26-16(19-2)21-9)13-10(7-17)8-20-15(23-13)22-11-4-3-5-12(6-11)27(18,24)25/h3-6,8H,1-2H3,(H,19,21)(H2,18,24,25)(H,20,22,23)
定義日:2012-10-02
最終更新日:2014-09-05
公開日:2013-01-04
識別子（ID）:3-({5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl}amino)benzenesulfonamide

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