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CWK
CWK
Name:3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
Formula:C19 H18 Cl N O6
SMILES:N#Cc1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)c(Cl)c3
InChi:InChI=1S/C19H18ClNO6/c20-13-7-12(11-3-1-10(8-21)2-4-11)5-6-14(13)26-19-18(25)17(24)16(23)15(9-22)27-19/h1-7,15-19,22-25H,9H2/t15-,16-,17+,18+,19+/m1/s1
Definition date:2014-03-10
Last modified:2015-02-20
Release date:2015-02-25
Identifier:3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile
CWX
CWX
Name:4'-(alpha-D-Mannopyranosyloxy)-biphenyl-4-methyl sulfonamide
Formula:C19 H23 N O8 S
SMILES:O=S(=O)(NC)c1ccc(cc1)c3ccc(OC2OC(C(O)C(O)C2O)CO)cc3
InChi:InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18-,19+/m1/s1
Definition date:2014-03-10
Last modified:2015-02-20
Release date:2015-02-25
Identifier:4'-(alpha-D-glucopyranosyloxy)-N-methylbiphenyl-4-sulfonamide
3KM
3KM
Name:3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
Formula:C27 H33 N5 O4 S
SMILES:O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)COc4cc(C(=[N@H])N)ccc4
InChi:InChI=1S/C27H33N5O4S/c28-13-10-19-11-14-32(15-12-19)27(33)25(18-36-23-7-3-6-22(16-23)26(29)30)31-37(34,35)24-9-8-20-4-1-2-5-21(20)17-24/h1-9,16-17,19,25,31H,10-15,18,28H2,(H3,29,30)/t25-/m0/s1
Definition date:2014-09-04
Last modified:2015-02-06
Release date:2015-02-11
Identifier:3-({(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}oxy)benzenecarboximidamide
38A
38A
Name:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
Formula:C12 H18 O3
SMILES:OCc1c(c(c(c(c1C)CO)C)CO)C
InChi:InChI=1S/C12H18O3/c1-7-10(4-13)8(2)12(6-15)9(3)11(7)5-14/h13-15H,4-6H2,1-3H3
Definition date:2014-07-03
Last modified:2015-01-30
Release date:2015-02-04
Identifier:(2,4,6-trimethylbenzene-1,3,5-triyl)trimethanol
H78
H78
Name:[1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid
Formula:C34 H36 N2 O18 P4 S2
SMILES:O=S(=O)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5
InChi:InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
Definition date:2014-09-23
Last modified:2015-01-30
Release date:2015-02-04
Identifier:{benzene-1,3-diylbis[sulfonyliminobiphenyl-3',3-diyl(1-hydroxyethane-2,1,1-triyl)]}tetrakis(phosphonic acid)
3F6
3F6
Name:2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
Formula:C30 H28 N6
SMILES:N7=C(c1cc6c(cc1)cc(c5ccc(c4cc3ccc(C2=NCCCN2)cc3n4)cc5)n6)NCCC7
InChi:InChI=1S/C30H28N6/c1-11-31-29(32-12-1)23-9-7-21-15-25(35-27(21)17-23)19-3-5-20(6-4-19)26-16-22-8-10-24(18-28(22)36-26)30-33-13-2-14-34-30/h3-10,15-18,35-36H,1-2,11-14H2,(H,31,32)(H,33,34)
Definition date:2014-08-05
Last modified:2015-01-30
Release date:2015-02-04
Identifier:2,2'-benzene-1,4-diylbis[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indole]
V90
V90
Name:2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Formula:C16 H23 F3 N2 O3 S2
SMILES:O=S(=O)(N)c2c(F)c(F)c(SCCO)c(F)c2NC1CCCCCCC1
InChi:InChI=1S/C16H23F3N2O3S2/c17-11-12(18)16(26(20,23)24)14(13(19)15(11)25-9-8-22)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,23,24)
Definition date:2014-04-10
Last modified:2015-01-23
Release date:2015-01-28
Identifier:2-(cyclooctylamino)-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
V14
V14
Name:3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:C16 H23 F3 N2 O5 S2
SMILES:O=S(=O)(N)c2c(F)c(NC1CCCCCCC1)c(c(F)c2F)S(=O)(=O)CCO
InChi:InChI=1S/C16H23F3N2O5S2/c17-11-12(18)16(27(23,24)9-8-22)14(13(19)15(11)28(20,25)26)21-10-6-4-2-1-3-5-7-10/h10,21-22H,1-9H2,(H2,20,25,26)
Definition date:2014-04-10
Last modified:2015-01-23
Release date:2015-01-28
Identifier:3-(cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
B4S
B4S
Name:3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
Formula:C13 H9 F4 N O2 S
SMILES:O=S(=O)(N)c2ccc(c1ccc(c(F)c1)C(F)(F)F)cc2
InChi:InChI=1S/C13H9F4NO2S/c14-12-7-9(3-6-11(12)13(15,16)17)8-1-4-10(5-2-8)21(18,19)20/h1-7H,(H2,18,19,20)
Definition date:2014-01-16
Last modified:2015-01-16
Release date:2015-01-21
Identifier:3'-fluoro-4'-(trifluoromethyl)biphenyl-4-sulfonamide
EWW
EWW
Name:2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Formula:C13 H12 Cl N3 O4 S2
SMILES:O=C2C=C(N=C(SCC(=O)c1ccc(c(Cl)c1)S(=O)(=O)N)N2)C
InChi:InChI=1S/C13H12ClN3O4S2/c1-7-4-12(19)17-13(16-7)22-6-10(18)8-2-3-11(9(14)5-8)23(15,20)21/h2-5H,6H2,1H3,(H2,15,20,21)(H,16,17,19)
Definition date:2014-07-23
Last modified:2015-01-16
Release date:2015-01-21
Identifier:2-chloro-4-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
EWY
EWY
Name:3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
Formula:C13 H13 N3 O4 S2
SMILES:O=C2C=C(N=C(SCC(=O)c1cccc(c1)S(=O)(=O)N)N2)C
InChi:InChI=1S/C13H13N3O4S2/c1-8-5-12(18)16-13(15-8)21-7-11(17)9-3-2-4-10(6-9)22(14,19)20/h2-6H,7H2,1H3,(H2,14,19,20)(H,15,16,18)
Definition date:2014-07-24
Last modified:2015-01-16
Release date:2015-01-21
Identifier:3-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide
EWZ
EWZ
Name:5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
Formula:C16 H18 Cl N3 O4 S2
SMILES:O=C2C=C(N=C(SCC(=O)c1ccc(Cl)c(c1)S(=O)(=O)N)N2)C(C)(C)C
InChi:InChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-10(17)12(6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22)
Definition date:2014-07-24
Last modified:2015-01-16
Release date:2015-01-21
Identifier:5-{[(4-tert-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-2-chlorobenzenesulfonamide
SK6
SK6
Name:3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
Formula:C22 H23 N5
SMILES:N#Cc2cc(cc(NCCc1ncccc1)c2)CCc3nc(N)cc(c3)C
InChi:InChI=1S/C22H23N5/c1-16-10-20(27-22(24)11-16)6-5-17-12-18(15-23)14-21(13-17)26-9-7-19-4-2-3-8-25-19/h2-4,8,10-14,26H,5-7,9H2,1H3,(H2,24,27)
Definition date:2014-10-23
Last modified:2015-01-09
Release date:2015-01-14
Identifier:3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
3SN
3SN
Name:N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
Formula:C23 H28 F N3 O3 S
SMILES:O=C(N4CCN(c1ccc(c(F)c1)CN(C2CCC2)S(=O)(=O)c3ccccc3)CC4)C
InChi:InChI=1S/C23H28FN3O3S/c1-18(28)25-12-14-26(15-13-25)21-11-10-19(23(24)16-21)17-27(20-6-5-7-20)31(29,30)22-8-3-2-4-9-22/h2-4,8-11,16,20H,5-7,12-15,17H2,1H3
Definition date:2014-10-20
Last modified:2015-01-09
Release date:2015-01-14
Identifier:N-[4-(4-acetylpiperazin-1-yl)-2-fluorobenzyl]-N-cyclobutylbenzenesulfonamide
IVU
IVU
Name:3-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-5-{2-[4-METHYL-6-(METHYLAMINO)PYRIDIN-2-YL]ETHYL}BENZONITRILE
Formula:C24 H27 N5
SMILES:N#Cc1cc(cc(c1)CCc2nc(N)cc(c2)C)CCc3nc(NC)cc(c3)C
InChi:InChI=1S/C24H27N5/c1-16-8-21(28-23(26)10-16)6-4-18-12-19(14-20(13-18)15-25)5-7-22-9-17(2)11-24(27-3)29-22/h8-14H,4-7H2,1-3H3,(H2,26,28)(H,27,29)
Definition date:2014-10-23
Last modified:2015-01-09
Release date:2015-01-14
Identifier:3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-5-{2-[4-methyl-6-(methylamino)pyridin-2-yl]ethyl}benzonitrile
3K6
3K6
Name:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
Formula:C22 H24 N6 O2 S
SMILES:O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5
InChi:InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1
Definition date:2014-08-29
Last modified:2014-12-26
Release date:2014-12-31
Identifier:N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
3N8
3N8
Name:4-fluorobenzene-1,2-diol
Formula:C6 H5 F O2
SMILES:Fc1cc(O)c(O)cc1
InChi:InChI=1S/C6H5FO2/c7-4-1-2-5(8)6(9)3-4/h1-3,8-9H
Definition date:2014-09-25
Last modified:2014-12-26
Release date:2014-12-31
Identifier:4-fluorobenzene-1,2-diol
Y1N
Y1N
Name:2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
Formula:C24 H24 N2 O4
SMILES:O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
InChi:InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+
Definition date:2013-12-05
Last modified:2014-12-19
Release date:2014-12-24
Identifier:2-methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenoxy}ethyl)phenoxy]propanoic acid
IEJ
IEJ
Name:O-TOLUENESULFONAMIDE
Formula:C7 H9 N O2 S
SMILES:O=S(=O)(N)c1ccccc1C
InChi:InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
Definition date:2014-11-14
Last modified:2014-12-19
Release date:2014-12-24
Identifier:2-methylbenzenesulfonamide
G6T
G6T
Name:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
Formula:C18 H22 N6 O3 S
SMILES:O=S(=O)(N)c4cccc(c3nc2nc(nc(OCC1CCCCC1)c2n3)N)c4
InChi:InChI=1S/C18H22N6O3S/c19-18-23-16-14(17(24-18)27-10-11-5-2-1-3-6-11)21-15(22-16)12-7-4-8-13(9-12)28(20,25)26/h4,7-9,11H,1-3,5-6,10H2,(H2,20,25,26)(H3,19,21,22,23,24)
Definition date:2013-11-20
Last modified:2014-12-05
Release date:2014-12-10
Identifier:3-[2-amino-6-(cyclohexylmethoxy)-7H-purin-8-yl]benzenesulfonamide
3F7
3F7
Name:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
Formula:C14 H8 N2 O4
SMILES:O=C3C=CC(=O)N3c1ccc(cc1)N2C(=O)C=CC2=O
InChi:InChI=1S/C14H8N2O4/c17-11-5-6-12(18)15(11)9-1-2-10(4-3-9)16-13(19)7-8-14(16)20/h1-8H
Definition date:2014-08-06
Last modified:2014-12-05
Release date:2014-12-10
Identifier:1,1'-benzene-1,4-diylbis(1H-pyrrole-2,5-dione)
3GQ
3GQ
Name:benzene-1,2,3-tricarboxylic acid
Formula:C9 H6 O6
SMILES:O=C(O)c1cccc(C(=O)O)c1C(=O)O
InChi:InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Definition date:2014-08-19
Last modified:2014-12-05
Release date:2014-12-10
Identifier:benzene-1,2,3-tricarboxylic acid
8H8
8H8
Name:2-fluoro-4-hydroxybenzonitrile
Formula:C7 H4 F N O
SMILES:Fc1c(C#N)ccc(O)c1
InChi:InChI=1S/C7H4FNO/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H
Definition date:2014-09-22
Last modified:2014-12-05
Release date:2014-12-10
Identifier:2-fluoro-4-hydroxybenzonitrile
OWL
OWL
Name:N-1H-imidazol-2-yl-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
Formula:C18 H17 N7
SMILES:n1ccnc1Nc4ccc(Nc3ccc(Nc2nccn2)cc3)cc4
InChi:InChI=1S/C18H17N7/c1-5-15(24-17-19-9-10-20-17)6-2-13(1)23-14-3-7-16(8-4-14)25-18-21-11-12-22-18/h1-12,23H,(H2,19,20,24)(H2,21,22,25)
Definition date:2009-01-13
Last modified:2014-12-03
Identifier:N-(1H-imidazol-2-yl)-N'-[4-(1H-imidazol-2-ylamino)phenyl]benzene-1,4-diamine
XMQ
XMQ
Name:2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide
Formula:C20 H29 Cl2 N5 O2 S
SMILES:Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)CCCN3CCN(C)CC3
InChi:InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)26(4)23-14)24-30(28,29)20-17(21)12-16(13-18(20)22)6-5-7-27-10-8-25(3)9-11-27/h12-13,24H,5-11H2,1-4H3
Definition date:2014-08-12
Last modified:2014-11-28
Release date:2014-12-03
Identifier:2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide

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