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GS3
GS3
Name:2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Formula:C27 H31 F N8 O2
SMILES:Fc1cccc(c1C(=O)N)Nc3nc(nc2nccc23)Nc5ccc(N4CCN(C(C)C)CC4)cc5OC
InChi:InChI=1S/C27H31FN8O2/c1-16(2)35-11-13-36(14-12-35)17-7-8-20(22(15-17)38-3)32-27-33-25-18(9-10-30-25)26(34-27)31-21-6-4-5-19(28)23(21)24(29)37/h4-10,15-16H,11-14H2,1-3H3,(H2,29,37)(H3,30,31,32,33,34)
Definition date:2008-09-24
Last modified:2011-06-04
Identifier:2-fluoro-6-{[2-({2-methoxy-4-[4-(1-methylethyl)piperazin-1-yl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
GS7
GS7
Name:2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
Formula:C22 H21 F N6 O4 S
SMILES:O=S(=O)(C)Cc1ccc(c(OC)c1)Nc2nc4c(c(n2)Nc3cccc(F)c3C(=O)N)ccn4
InChi:InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)
Definition date:2008-09-24
Last modified:2011-06-04
Identifier:2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide
GW7
GW7
Name:N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
Formula:C21 H17 Cl F N3 O S
SMILES:Fc1cccc(c1)COc2ccc(cc2Cl)Nc4ncnc3c4sc(c3)CC
InChi:InChI=1S/C21H17ClFN3OS/c1-2-16-10-18-20(28-16)21(25-12-24-18)26-15-6-7-19(17(22)9-15)27-11-13-4-3-5-14(23)8-13/h3-10,12H,2,11H2,1H3,(H,24,25,26)
Definition date:2007-10-01
Last modified:2011-06-04
Identifier:N-{3-chloro-4-[(3-fluorobenzyl)oxy]phenyl}-6-ethylthieno[3,2-d]pyrimidin-4-amine
GZC
GZC
Name:N,N'''-{ethane-1,2-diylbis[nitrilo(E)methylylidene(4-hydroxybenzene-3,1-diyl)]}diguanidine
Formula:C18 H22 N8 O2
SMILES:NC(=N)Nc1ccc(O)c(C=NCCN=Cc2cc(NC(N)=N)ccc2O)c1
InChi:InChI=1S/C18H22N8O2/c19-17(20)25-13-1-3-15(27)11(7-13)9-23-5-6-24-10-12-8-14(26-18(21)22)2-4-16(12)28/h1-4,7-10,27-28H,5-6H2,(H4,19,20,25)(H4,21,22,26)/b23-9+,24-10+
Definition date:2009-12-03
Last modified:2011-06-04
Identifier:1-[3-[(E)-2-[(E)-(5-carbamimidamido-2-hydroxy-phenyl)methylideneamino]ethyliminomethyl]-4-hydroxy-phenyl]guanidine
H06
H06
Name:(E)-4-((2-nicotinoylhydrazono)methyl)benzimidamide
Formula:C14 H13 N5 O
SMILES:O=C(NN=Cc1ccc(C(=[N@H])N)cc1)c2cccnc2
InChi:InChI=1S/C14H13N5O/c15-13(16)11-5-3-10(4-6-11)8-18-19-14(20)12-2-1-7-17-9-12/h1-9H,(H3,15,16)(H,19,20)/b18-8+
Definition date:2009-10-13
Last modified:2011-06-04
Identifier:4-{(E)-[2-(pyridin-3-ylcarbonyl)hydrazinylidene]methyl}benzenecarboximidamide
AEE
AEE
Name:6-{4-[(4-ETHYLPIPERAZIN-1-YL)METHYL]PHENYL}-N-[(1R)-1-PHENYLETHYL]-7H-PYRROLO[2,3-D]PYRIMIDIN-4-AMINE
Formula:C27 H32 N6
SMILES:n2c(NC(c1ccccc1)C)c3cc(nc3nc2)c4ccc(cc4)CN5CCN(CC)CC5
InChi:InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1
Definition date:2006-05-25
Last modified:2011-06-04
Identifier:6-{4-[(4-ethylpiperazin-1-yl)methyl]phenyl}-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
AK1
AK1
Name:1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:C19 H15 F3 N6 O S2
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)
Definition date:2008-05-05
Last modified:2011-06-04
Identifier:1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
AK2
AK2
Name:1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Formula:C18 H15 Cl N6 O S2
SMILES:Clc1cccc(c1)NC(=O)Nc2ncc(s2)CCNc4ncnc3c4scc3
InChi:InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)
Definition date:2008-05-05
Last modified:2011-06-04
Identifier:1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
AK3
AK3
Name:1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
Formula:C19 H17 F3 N8 O S
SMILES:O=C(Nc1ncc(s1)CCNc3ncnc2c3n(nc2)C)Nc4cc(ccc4)C(F)(F)F
InChi:InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)
Definition date:2008-05-12
Last modified:2011-06-04
Identifier:1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
AK6
AK6
Name:4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
Formula:C25 H24 N4 O3 S
SMILES:O=C(Nc1ccccc1)c2cc(c(OC)cc2)NC(=O)CCSCc3cc4c(nc3)ncc4
InChi:InChI=1S/C25H24N4O3S/c1-32-22-8-7-19(25(31)28-20-5-3-2-4-6-20)14-21(22)29-23(30)10-12-33-16-17-13-18-9-11-26-24(18)27-15-17/h2-9,11,13-15H,10,12,16H2,1H3,(H,26,27)(H,28,31)(H,29,30)
Definition date:2008-06-24
Last modified:2011-06-04
Identifier:4-methoxy-N-phenyl-3-({3-[(1H-pyrrolo[2,3-b]pyridin-5-ylmethyl)sulfanyl]propanoyl}amino)benzamide
AN7
AN7
Name:(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
Formula:C11 H12 N O8 P
SMILES:O=C(O)C(=O)C=Cc1c(cnc(c1O)C)COP(=O)(O)O
InChi:InChI=1S/C11H12NO8P/c1-6-10(14)8(2-3-9(13)11(15)16)7(4-12-6)5-20-21(17,18)19/h2-4,14H,5H2,1H3,(H,15,16)(H2,17,18,19)/b3-2+
Definition date:2010-02-27
Last modified:2011-06-04
Identifier:(3E)-4-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}-2-oxobut-3-enoic acid
ANT
ANT
Name:ANTHRAMYCIN
Formula:C16 H17 N3 O4
SMILES:O=C(N)C=CC3=CN2C(=O)c1c(c(O)c(cc1)C)NC(O)C2C3
InChi:InChI=1S/C16H17N3O4/c1-8-2-4-10-13(14(8)21)18-15(22)11-6-9(3-5-12(17)20)7-19(11)16(10)23/h2-5,7,11,15,18,21-22H,6H2,1H3,(H2,17,20)/b5-3+/t11-,15-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2E)-3-[(11S,11aS)-9,11-dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
H7J
H7J
Name:N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE
Formula:C21 H28 N4 O2
SMILES:O=C(C(n1nnc(c1)C(NC(=O)c2ccccc2)(C)C(C)C)C/C=C/C)C
InChi:InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1
Definition date:2006-06-12
Last modified:2011-06-04
Identifier:N-[(1S)-1-{1-[(1R,3E)-1-acetylpent-3-en-1-yl]-1H-1,2,3-triazol-4-yl}-1,2-dimethylpropyl]benzamide
HAB
HAB
Name:2-((4'-HYDROXYPHENYL)-AZO)BENZOIC ACID
Formula:C13 H10 N2 O3
SMILES:O=C(O)c2ccccc2/N=N/c1ccc(O)cc1
InChi:InChI=1S/C13H10N2O3/c16-10-7-5-9(6-8-10)14-15-12-4-2-1-3-11(12)13(17)18/h1-8,16H,(H,17,18)/b15-14+
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2-[(E)-(4-hydroxyphenyl)diazenyl]benzoic acid
HBP
HBP
Name:1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIME
Formula:C19 H26 N4 O2
SMILES:ON=Cc1[n+](cccc1)CCCCCCC[n+]2ccccc2C=NO
InChi:InChI=1S/C19H24N4O2/c24-20-16-18-10-4-8-14-22(18)12-6-2-1-3-7-13-23-15-9-5-11-19(23)17-21-25/h4-5,8-11,14-17H,1-3,6-7,12-13H2/p+2
Definition date:2001-07-02
Last modified:2011-06-04
Identifier:1,1'-heptane-1,7-diylbis{2-[(E)-(hydroxyimino)methyl]pyridinium}
HCZ
HCZ
Name:6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Formula:C7 H8 Cl N3 O4 S2
SMILES:O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NCN2)N
InChi:InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)
Definition date:2009-08-06
Last modified:2011-06-04
Identifier:6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
HE1
HE1
Name:4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID
Formula:C10 H13 O4 P S
SMILES:O=P(O)(O)/C=C/CCSc1ccccc1O
InChi:InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+
Definition date:1999-07-23
Last modified:2011-06-04
Identifier:{(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid
HEN
HEN
Name:2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-IMINO]-5-PHOSPHONO-PENT-3-ENOIC ACID
Formula:C13 H18 N2 O10 P2
SMILES:O=P(O)(O)C/C=C/C(=NCc1c(cnc(c1O)C)COP(=O)(O)O)C(=O)O
InChi:InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5,16H,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2+,15-11+
Definition date:2001-02-21
Last modified:2011-06-04
Identifier:(2E,3E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]-5-phosphonopent-3-enoic acid
HEY
HEY
Name:(2E)-2-[({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)AMINO]-5-PHOSPHONOPENT-2-ENOIC ACID
Formula:C13 H20 N2 O10 P2
SMILES:O=P(O)(O)CC/C=C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
InChi:InChI=1S/C13H20N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h3,5,15-16H,2,4,6-7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b11-3+
Definition date:2003-12-10
Last modified:2011-06-04
Identifier:(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-5-phosphonopent-2-enoic acid
HFL
HFL
Name:5-(3,3-DIHYDROXYPROPENY)-3-METHOXY-BENZENE-1,2-DIOL
Formula:C10 H12 O5
SMILES:O(c1cc(cc(O)c1O)/C=C/C(O)O)C
InChi:InChI=1S/C10H12O5/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,9,11-14H,1H3/b3-2+
Definition date:2002-02-12
Last modified:2011-06-04
Identifier:5-[(1E)-3,3-dihydroxyprop-1-en-1-yl]-3-methoxybenzene-1,2-diol
HFZ
HFZ
Name:6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
Formula:C8 H8 F3 N3 O4 S2
SMILES:FC(F)(F)c2c(cc1c(NCNS1(=O)=O)c2)S(=O)(=O)N
InChi:InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)
Definition date:2009-08-10
Last modified:2011-06-04
Identifier:6-(trifluoromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide
2E3
2E3
Name:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
Formula:C24 H28 O3
SMILES:O=C(O)C=Cc3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
InChi:InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
Definition date:2009-01-19
Last modified:2011-06-04
Identifier:(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
HLO
HLO
Name:1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM
Formula:C15 H17 N5 O4
SMILES:O=C(N)c1cc[n+](cc1)COC[n+]2ccc(cc2C=NO)C=NO
InChi:InChI=1S/C15H15N5O4/c16-15(21)13-2-4-19(5-3-13)10-24-11-20-6-1-12(8-17-22)7-14(20)9-18-23/h1-9H,10-11H2,(H2-,16,21,22,23)/p+2
Definition date:2007-01-25
Last modified:2011-06-04
Identifier:1-[({2,4-bis[(E)-(hydroxyimino)methyl]pyridinium-1-yl}methoxy)methyl]-4-carbamoylpyridinium
HOS
HOS
Name:Phomopsin A
Formula:C36 H45 Cl N6 O12
SMILES:O=C(O)C=C(/C(=O)O)NC(=O)/C(=C(/C)CC)NC(=O)C3C=CCN3C(=O)C1NC(=O)C(NC(=O)C(NC)C(O)c2cc(OC1(C)CC)c(O)c(Cl)c2)C(=C)C
InChi:InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26-,27-,29+,36+/m0/s1
Definition date:2008-07-22
Last modified:2011-06-04
Identifier:(2E)-2-{[(2E)-2-({[(2S)-1-{[(3R,4S,7S,10S,11S)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-7-(1-methylethenyl)-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]carbonyl}-2,5-dihydro-1H-pyrrol-2-yl]carbonyl}amino)-3-methylpent-2-enoyl]amino}but-2-enedioic acid
HPK
HPK
Name:(3E)-2,6-DIOXO-6-PHENYLHEX-3-ENOATE
Formula:C12 H9 O4
SMILES:O=C(c1ccccc1)CC=CC(=O)C([O-])=O
InChi:InChI=1S/C12H10O4/c13-10(9-5-2-1-3-6-9)7-4-8-11(14)12(15)16/h1-6,8H,7H2,(H,15,16)/p-1/b8-4+
Definition date:2007-05-14
Last modified:2011-06-04
Identifier:(3E)-2,6-dioxo-6-phenylhex-3-enoate

223532

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