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IQK
IQK
Name:N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
Formula:C24 H22 N2 O6 S2
SMILES:O=S(=O)(Nc3c1ccccc1c(NS(=O)(=O)c2ccc(OC)cc2)cc3)c4ccc(OC)cc4
InChi:InChI=1S/C24H22N2O6S2/c1-31-17-7-11-19(12-8-17)33(27,28)25-23-15-16-24(22-6-4-3-5-21(22)23)26-34(29,30)20-13-9-18(32-2)10-14-20/h3-16,25-26H,1-2H3
Definition date:2013-01-15
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N,N'-naphthalene-1,4-diylbis(4-methoxybenzenesulfonamide)
IXG
IXG
Name:N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
Formula:C14 H14 N6
SMILES:n1cc(cc2c1nc(nc2N)N)N(c3ccccc3)C
InChi:InChI=1S/C14H14N6/c1-20(9-5-3-2-4-6-9)10-7-11-12(15)18-14(16)19-13(11)17-8-10/h2-8H,1H3,(H4,15,16,17,18,19)
Definition date:2013-02-08
Last modified:2013-05-10
Release date:2013-05-15
Identifier:N~6~-methyl-N~6~-phenylpyrido[2,3-d]pyrimidine-2,4,6-triamine
GUD
GUD
Name:GLUCOSE-URIDINE-C1,5'-DIPHOSPHATE
Formula:C15 H24 N2 O17 P2
SMILES:O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)CO)O)O
InChi:InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
Definition date:1999-07-08
Last modified:2013-05-07
Identifier:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)
P2X
P2X
Name:2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
Formula:C16 H16 N6 O
SMILES:n1c(c2c(nc1)n(nc2c4cc3cc(O)ccc3n4)C(C)C)N
InChi:InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
Definition date:2013-03-25
Last modified:2013-05-03
Release date:2013-05-08
Identifier:2-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
09K
09K
Name:N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
Formula:C15 H14 F3 N3 O2
SMILES:FC(F)(F)Oc1ccc(cc1)CC(=O)Nc2cc(nn2)C3CC3
InChi:InChI=1S/C15H14F3N3O2/c16-15(17,18)23-11-5-1-9(2-6-11)7-14(22)19-13-8-12(20-21-13)10-3-4-10/h1-2,5-6,8,10H,3-4,7H2,(H2,19,20,21,22)
Definition date:2011-07-05
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-(3-cyclopropyl-1H-pyrazol-5-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
34I
34I
Name:N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
Formula:C18 H14 N6 O2 S
SMILES:N#Cc2c(c1ncnn1)c(sc2)NC(=O)CN4c3ccccc3CCC4=O
InChi:InChI=1S/C18H14N6O2S/c19-7-12-9-27-18(16(12)17-20-10-21-23-17)22-14(25)8-24-13-4-2-1-3-11(13)5-6-15(24)26/h1-4,9-10H,5-6,8H2,(H,22,25)(H,20,21,23)
Definition date:2011-05-31
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[4-cyano-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
17G
17G
Name:9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one
Formula:C24 H15 F3 N4 O
SMILES:FC(F)(F)c1cc(ccc1)N5C(=O)C=Cc4cnc3ccc(c2ccc(nc2)N)cc3c45
InChi:InChI=1S/C24H15F3N4O/c25-24(26,27)17-2-1-3-18(11-17)31-22(32)9-6-16-13-29-20-7-4-14(10-19(20)23(16)31)15-5-8-21(28)30-12-15/h1-13H,(H2,28,30)
Definition date:2013-03-25
Last modified:2013-05-03
Release date:2013-05-08
Identifier:9-(6-aminopyridin-3-yl)-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2(1H)-one
19V
19V
Name:4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
Formula:C33 H45 N7 O2
SMILES:O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7
InChi:InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33-
Definition date:2012-11-12
Last modified:2013-05-03
Release date:2013-05-08
Identifier:4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide
1C0
1C0
Name:5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
Formula:C28 H25 B F2 N2 O6 S
SMILES:Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
InChi:InChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)
Definition date:2013-04-26
Last modified:2013-05-03
Release date:2013-05-08
Identifier:5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
1HA
1HA
Name:1-hydroxy-2-naphthoyl-CoA
Formula:C32 H42 N7 O18 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)c5ccc4ccccc4c5O
InChi:InChI=1S/C32H42N7O18P3S/c1-32(2,26(43)29(44)35-10-9-21(40)34-11-12-61-31(45)19-8-7-17-5-3-4-6-18(17)23(19)41)14-54-60(51,52)57-59(49,50)53-13-20-25(56-58(46,47)48)24(42)30(55-20)39-16-38-22-27(33)36-15-37-28(22)39/h3-8,15-16,20,24-26,30,41-43H,9-14H2,1-2H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/t20-,24-,25-,26+,30-/m1/s1
Definition date:2012-11-29
Last modified:2013-05-03
Release date:2013-05-08
Identifier:S-{(3R,5R,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} 1-hydroxynaphthalene-2-carbothioate (non-preferred name)
1QR
1QR
Name:N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
Formula:C20 H22 N4 O3 S
SMILES:O=S(=O)(c1ccc(cc1)CNC(=O)c3cc2cnccc2n3)N4CCCCC4
InChi:InChI=1S/C20H22N4O3S/c25-20(19-12-16-14-21-9-8-18(16)23-19)22-13-15-4-6-17(7-5-15)28(26,27)24-10-2-1-3-11-24/h4-9,12,14,23H,1-3,10-11,13H2,(H,22,25)
Definition date:2013-04-29
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[4-(piperidin-1-ylsulfonyl)benzyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
1QS
1QS
Name:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
Formula:C21 H15 F2 N3 O3 S
SMILES:Fc1cc(cc(F)c1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3ccc4nccn4c3
InChi:InChI=1S/C21H15F2N3O3S/c22-16-9-17(23)11-19(10-16)30(28,29)18-4-1-14(2-5-18)12-25-21(27)15-3-6-20-24-7-8-26(20)13-15/h1-11,13H,12H2,(H,25,27)
Definition date:2013-04-29
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-{4-[(3,5-difluorophenyl)sulfonyl]benzyl}imidazo[1,2-a]pyridine-6-carboxamide
1K5
1K5
Name:(9-oxoacridin-10(9H)-yl)acetic acid
Formula:C15 H11 N O3
SMILES:O=C(O)CN3c1ccccc1C(=O)c2c3cccc2
InChi:InChI=1S/C15H11NO3/c17-14(18)9-16-12-7-3-1-5-10(12)15(19)11-6-2-4-8-13(11)16/h1-8H,9H2,(H,17,18)
Definition date:2013-02-27
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(9-oxoacridin-10(9H)-yl)acetic acid
1L5
1L5
Name:[(1E)-1-nitroprop-1-en-2-yl]benzene
Formula:C9 H9 N O2
SMILES:O=N(=O)/C=C(/c1ccccc1)C
InChi:InChI=1S/C9H9NO2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-7H,1H3/b8-7+
Definition date:2013-03-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:[(1E)-1-nitroprop-1-en-2-yl]benzene
1LS
1LS
Name:1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
Formula:C18 H22 N4 O2 S2
SMILES:O=S(=O)(c2ccc(NC(=S)NCc1cccnc1)cc2)N3CCCCC3
InChi:InChI=1S/C18H22N4O2S2/c23-26(24,22-11-2-1-3-12-22)17-8-6-16(7-9-17)21-18(25)20-14-15-5-4-10-19-13-15/h4-10,13H,1-3,11-12,14H2,(H2,20,21,25)
Definition date:2013-03-21
Last modified:2013-05-03
Release date:2013-05-08
Identifier:1-[4-(piperidin-1-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)thiourea
20K
20K
Name:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
Formula:C17 H18 Cl N5 S
SMILES:Clc1c(N(C)C)ccc(c1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C17H18ClN5S/c1-10-16(24-11(2)20-10)14-7-8-19-17(22-14)21-12-5-6-15(23(3)4)13(18)9-12/h5-9H,1-4H3,(H,19,21,22)
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:2-chloro-N~4~-[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]-N~1~,N~1~-dimethylbenzene-1,4-diamine
60K
60K
Name:(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid
Formula:C15 H12 N4 O5 S
SMILES:O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)O
InChi:InChI=1S/C15H12N4O5S/c16-25(23,24)10-4-2-9(3-5-10)18-19-13-11-7-8(15(21)22)1-6-12(11)17-14(13)20/h1-7,18H,(H,21,22)(H2,16,23,24)(H,17,19,20)
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(3Z)-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxylic acid
61K
61K
Name:(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
Formula:C20 H19 N7 O4 S
SMILES:O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4
InChi:InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
690
690
Name:5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
Formula:C29 H28 B F N2 O6 S
SMILES:O=S(=O)(N(c3c(cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C4CC4)CCC6OB(O)c5ccccc56)C
InChi:InChI=1S/C29H28BFN2O6S/c1-32-29(34)27-22-15-21(17-7-8-17)24(16-26(22)38-28(27)18-9-11-19(31)12-10-18)33(40(2,36)37)14-13-25-20-5-3-4-6-23(20)30(35)39-25/h3-6,9-12,15-17,25,35H,7-8,13-14H2,1-2H3,(H,32,34)/t25-/m1/s1
Definition date:2013-04-26
Last modified:2013-05-03
Release date:2013-05-08
Identifier:5-cyclopropyl-2-(4-fluorophenyl)-6-[{2-[(3R)-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-3-yl]ethyl}(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
45K
45K
Name:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
Formula:C18 H13 N3 O3 S2
SMILES:O=S2(=O)Cc1cc(ccc1C2)NC=C3/C(=O)Nc5c3c4scnc4cc5
InChi:InChI=1S/C18H13N3O3S2/c22-18-13(16-14(21-18)3-4-15-17(16)25-9-20-15)6-19-12-2-1-10-7-26(23,24)8-11(10)5-12/h1-6,9,19H,7-8H2,(H,21,22)/b13-6-
Definition date:2012-06-15
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(8Z)-8-{[(2,2-dioxido-1,3-dihydro-2-benzothiophen-5-yl)amino]methylidene}-6,8-dihydro-7H-[1,3]thiazolo[5,4-e]indol-7-one
46K
46K
Name:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
Formula:C18 H14 N4 O4 S2
SMILES:O=C(NS(=O)(=O)c1ccc(cc1)NC=C2/C(=O)Nc4c2c3scnc3cc4)C
InChi:InChI=1S/C18H14N4O4S2/c1-10(23)22-28(25,26)12-4-2-11(3-5-12)19-8-13-16-14(21-18(13)24)6-7-15-17(16)27-9-20-15/h2-9,19H,1H3,(H,21,24)(H,22,23)/b13-8-
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[(4-{[(Z)-(7-oxo-6,7-dihydro-8H-[1,3]thiazolo[5,4-e]indol-8-ylidene)methyl]amino}phenyl)sulfonyl]acetamide
48K
48K
Name:N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
Formula:C19 H22 N4 O3 S
SMILES:O=S(=O)(NCCN(C)C)c1ccc(cc1)N/C=C3/c2ccccc2NC3=O
InChi:InChI=1S/C19H22N4O3S/c1-23(2)12-11-21-27(25,26)15-9-7-14(8-10-15)20-13-17-16-5-3-4-6-18(16)22-19(17)24/h3-10,13,20-21H,11-12H2,1-2H3,(H,22,24)/b17-13-
Definition date:2011-07-13
Last modified:2013-05-03
Release date:2013-05-08
Identifier:N-[2-(dimethylamino)ethyl]-4-{[(Z)-(2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]amino}benzenesulfonamide
EAT
EAT
Name:(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol
Formula:C12 H15 N3 O2
SMILES:OC3C(c2nc1ccccc1n2)NC(C)C3O
InChi:InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1
Definition date:2013-02-19
Last modified:2013-05-03
Release date:2013-05-08
Identifier:(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol
2NE
2NE
Name:Salicylyl CoA
Formula:C28 H40 N7 O18 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)c4ccccc4O
InChi:InChI=1S/C28H40N7O18P3S/c1-28(2,22(39)25(40)31-8-7-18(37)30-9-10-57-27(41)15-5-3-4-6-16(15)36)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)35-14-34-19-23(29)32-13-33-24(19)35/h3-6,13-14,17,20-22,26,36,38-39H,7-12H2,1-2H3,(H,30,37)(H,31,40)(H,45,46)(H,47,48)(H2,29,32,33)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Definition date:2012-12-20
Last modified:2013-05-03
Release date:2013-05-08
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} 2-hydroxybenzenecarbothioate (non-preferred name)
PTV
PTV
Name:2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone
Formula:C13 H10 N4 O S2
SMILES:O=C(c1sccc1)CSc3nc(c2ccncc2)nn3
InChi:InChI=1S/C13H10N4OS2/c18-10(11-2-1-7-19-11)8-20-13-15-12(16-17-13)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16,17)
Definition date:2012-12-27
Last modified:2013-04-26
Release date:2013-05-01
Identifier:2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(thiophen-2-yl)ethanone

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