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260
260
Name:2-(bromomethyl)-1,3-difluorobenzene
Formula:C7 H5 Br F2
SMILES:BrCc1c(F)cccc1F
InChi:InChI=1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
Definition date:2007-10-02
Last modified:2011-06-04
Identifier:2-(bromomethyl)-1,3-difluorobenzene
263
263
Name:1-(azidomethyl)-3-methylbenzene
Formula:C8 H9 N3
SMILES:3-methylbenzyl azide
InChi:InChI=1S/C8H9N3/c1-7-3-2-4-8(5-7)6-10-11-9/h2-5H,6H2,1H3
Definition date:2007-10-02
Last modified:2011-06-04
Identifier:1-(azidomethyl)-3-methylbenzene
272
272
Name:4-(6-HYDROXY-BENZO[D]ISOXAZOL-3-YL)BENZENE-1,3-DIOL
Formula:C13 H9 N O4
SMILES:n2oc1cc(O)ccc1c2c3ccc(O)cc3O
InChi:InChI=1S/C13H9NO4/c15-7-1-3-9(11(17)5-7)13-10-4-2-8(16)6-12(10)18-14-13/h1-6,15-17H
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:4-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
BSD
BSD
Name:N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
Formula:C36 H42 N4 O6 S
SMILES:O=S(=O)(N(c2cc(cc(C(=O)NC(c1ccccc1)C)c2)C(=O)NC(Cc3ccccc3)C(O)CNCc4cc(OC)ccc4)C)C
InChi:InChI=1S/C36H42N4O6S/c1-25(28-15-9-6-10-16-28)38-35(42)29-20-30(22-31(21-29)40(2)47(4,44)45)36(43)39-33(19-26-12-7-5-8-13-26)34(41)24-37-23-27-14-11-17-32(18-27)46-3/h5-18,20-22,25,33-34,37,41H,19,23-24H2,1-4H3,(H,38,42)(H,39,43)/t25-,33+,34-/m1/s1
Definition date:2007-12-04
Last modified:2011-06-04
Identifier:N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
27A
27A
Name:(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
Formula:C13 H19 N5 S
SMILES:S=C(/N=NCc2c(N1CCN(C)CC1)cccc2)N
InChi:InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
Definition date:2009-03-27
Last modified:2011-06-04
Identifier:(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
BT6
BT6
Name:benzenethiol
Formula:C6 H6 S
SMILES:Sc1ccccc1
InChi:InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H
Definition date:2009-06-11
Last modified:2011-06-04
Identifier:benzenethiol
BTT
BTT
Name:BENZENE-1,2,4,5-TETROL
Formula:C6 H6 O4
SMILES:Oc1c(O)cc(O)c(O)c1
InChi:InChI=1S/C6H6O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7-10H
Definition date:2004-07-30
Last modified:2011-06-04
Identifier:benzene-1,2,4,5-tetrol
BXZ
BXZ
Name:4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
Formula:C13 H8 Br N O4
SMILES:Brc3cc(c2noc1cc(O)ccc12)c(O)cc3O
InChi:InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
Definition date:2007-12-13
Last modified:2011-06-04
Identifier:4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol
BYC
BYC
Name:benzoyl coenzyme A
Formula:C28 H40 N7 O17 P3 S
SMILES:O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccccc4
InChi:InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Definition date:2010-11-17
Last modified:2011-06-04
Identifier:S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} benzenecarbothioate (non-preferred name)
2BM
2BM
Name:DIBROMOMETHANE
Formula:C H2 Br2
SMILES:BrCBr
InChi:InChI=1S/CH2Br2/c2-1-3/h1H2
Definition date:2000-10-13
Last modified:2011-06-04
Identifier:dibromomethane
C02
C02
Name:4-(5-BENZENESULFONYLAMINO-1-METHYL-1H-BENZOIMIDAZOL-2-YLMETHYL)-BENZAMIDINE
Formula:C22 H21 N5 O2 S
SMILES:O=S(=O)(c1ccccc1)Nc4ccc2c(nc(n2C)Cc3ccc(C(=[N@H])N)cc3)c4
InChi:InChI=1S/C22H21N5O2S/c1-27-20-12-11-17(26-30(28,29)18-5-3-2-4-6-18)14-19(20)25-21(27)13-15-7-9-16(10-8-15)22(23)24/h2-12,14,26H,13H2,1H3,(H3,23,24)
Definition date:2002-01-18
Last modified:2011-06-04
Identifier:4-({1-methyl-5-[(phenylsulfonyl)amino]-1H-benzimidazol-2-yl}methyl)benzenecarboximidamide
2D9
2D9
Name:4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Formula:C21 H23 Cl N4 O4 S
SMILES:Clc1cc(c(O)cc1O)c4nncc4N3CCN(Cc2ccc(cc2)S(=O)(=O)C)CC3
InChi:InChI=1S/C21H23ClN4O4S/c1-31(29,30)15-4-2-14(3-5-15)13-25-6-8-26(9-7-25)18-12-23-24-21(18)16-10-17(22)20(28)11-19(16)27/h2-5,10-12,27-28H,6-9,13H2,1H3,(H,23,24)
Definition date:2006-01-18
Last modified:2011-06-04
Identifier:4-chloro-6-(4-{4-[4-(methylsulfonyl)benzyl]piperazin-1-yl}-1H-pyrazol-5-yl)benzene-1,3-diol
JGZ
JGZ
Name:4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
Formula:C24 H26 N6 O3 S
SMILES:N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C
InChi:InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29)
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
870
870
Name:N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE
Formula:C20 H15 Cl2 N3 O4 S
SMILES:Clc1cc(c(Cl)cc1)S(=O)(=O)Nc2nc3cc(OC)cc(c3o2)c4cccc(N)c4
InChi:InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
Definition date:2006-01-25
Last modified:2011-06-04
Identifier:N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzenesulfonamide
JLZ
JLZ
Name:3-fluoro-4-methylbenzenecarboximidamide
Formula:C8 H9 F N2
SMILES:Fc1cc(C(=[N@H])N)ccc1C
InChi:InChI=1S/C8H9FN2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H3,10,11)
Definition date:2010-06-25
Last modified:2011-06-04
Identifier:3-fluoro-4-methylbenzenecarboximidamide
8CL
8CL
Name:chlorobenzene
Formula:C6 H5 Cl
SMILES:Clc1ccccc1
InChi:InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
Definition date:2009-02-16
Last modified:2011-06-04
Identifier:chlorobenzene
NVB
NVB
Name:N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
Formula:C24 H23 N3 O5 S
SMILES:CN[S](=O)(=O)c1ccc(cc1)c2cccc3ncc(nc23)c4cc(OC)c(OC)c(OC)c4
InChi:InChI=1S/C24H23N3O5S/c1-25-33(28,29)17-10-8-15(9-11-17)18-6-5-7-19-23(18)27-20(14-26-19)16-12-21(30-2)24(32-4)22(13-16)31-3/h5-14,25H,1-4H3
Definition date:2010-02-17
Last modified:2011-06-04
Identifier:N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide
O04
O04
Name:(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
Formula:C13 H17 N3 O2
SMILES:N(/OC1OCCCC1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1
Definition date:2009-10-08
Last modified:2011-06-04
Identifier:4-[(E)-{[(2S)-tetrahydro-2H-pyran-2-yloxy]imino}methyl]benzenecarboximidamide
O13
O13
Name:(E)-4-((1-methylpiperidin-3-yloxyimino)methyl)benzimidamide
Formula:C14 H20 N4 O
SMILES:N(/OC1CCCN(C)C1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C14H20N4O/c1-18-8-2-3-13(10-18)19-17-9-11-4-6-12(7-5-11)14(15)16/h4-7,9,13H,2-3,8,10H2,1H3,(H3,15,16)/b17-9+/t13-/m1/s1
Definition date:2009-10-08
Last modified:2011-06-04
Identifier:4-[(E)-({[(3R)-1-methylpiperidin-3-yl]oxy}imino)methyl]benzenecarboximidamide
O14
O14
Name:(E)-4-((1-methylpiperidin-4-yloxyimino)methyl)benzimidamide
Formula:C14 H20 N4 O
SMILES:N(/OC1CCN(C)CC1)=Cc2ccc(C(=[N@H])N)cc2
InChi:InChI=1S/C14H20N4O/c1-18-8-6-13(7-9-18)19-17-10-11-2-4-12(5-3-11)14(15)16/h2-5,10,13H,6-9H2,1H3,(H3,15,16)/b17-10+
Definition date:2009-10-08
Last modified:2011-06-04
Identifier:4-[(E)-{[(1-methylpiperidin-4-yl)oxy]imino}methyl]benzenecarboximidamide
O8H
O8H
Name:4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethyl}-1H-1,2,3-triazol-4-yl)methyl]benzenesulfonamide
Formula:C22 H22 I N7 O4 S2
SMILES:Ic1ccc(cc1)S(=O)(=O)NCc2nnn(c2)CC(=O)N5CCC(c3onc(n3)c4sccc4)CC5
InChi:InChI=1S/C22H22IN7O4S2/c23-16-3-5-18(6-4-16)36(32,33)24-12-17-13-30(28-26-17)14-20(31)29-9-7-15(8-10-29)22-25-21(27-34-22)19-2-1-11-35-19/h1-6,11,13,15,24H,7-10,12,14H2
Definition date:2010-08-05
Last modified:2011-06-04
Identifier:4-iodo-N-{[1-(2-oxo-2-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethyl)-1H-1,2,3-triazol-4-yl]methyl}benzenesulfonamide
PXY
PXY
Name:PARA-XYLENE
Formula:C8 H10
SMILES:c1cc(ccc1C)C
InChi:InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1,4-dimethylbenzene
PY9
PY9
Name:4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
Formula:C18 H19 N O3
SMILES:O=C(c1ccc(O)cc1O)N3CCCC3c2c(cccc2)C
InChi:InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol
PYU
PYU
Name:2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
Formula:C11 H9 N O4
SMILES:O=C(c1c(O)cc(O)cc1O)n2cccc2
InChi:InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H
Definition date:2008-09-26
Last modified:2011-06-04
Identifier:2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol
PYY
PYY
Name:D-RIBOFURANOSYL-BENZENE-5'-MONOPHOSPHATE
Formula:C11 H15 O7 P
SMILES:O=P(OCC2OC(c1ccccc1)C(O)C2O)(O)O
InChi:InChI=1S/C11H15O7P/c12-9-8(6-17-19(14,15)16)18-11(10(9)13)7-4-2-1-3-5-7/h1-5,8-13H,6H2,(H2,14,15,16)/t8-,9-,10-,11+/m1/s1
Definition date:2000-10-27
Last modified:2011-06-04
Identifier:(1S)-1,4-anhydro-1-phenyl-5-O-phosphono-D-ribitol

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