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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
04L
04L
Name:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
Formula:C29 H23 N5 O2
SMILES:O=C(C=Cc1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
InChi:InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
Definition date:2010-11-09
Last modified:2011-06-04
Identifier:2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
064
064
Name:3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:C28 H22 Cl3 N O4
SMILES:O=C(O)c1cccc(c1)C=Cc4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
InChi:InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
Definition date:2008-06-05
Last modified:2011-06-04
Identifier:3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
073
073
Name:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C32 H28 F2 N3 O5 P
SMILES:FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
Definition date:2006-01-05
Last modified:2011-06-04
Identifier:[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
AS0
AS0
Name:4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
Formula:C28 H35 N O4
SMILES:O=C5C=C4C(=C3C(c1ccc(C=NO)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5
InChi:InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
Definition date:2007-02-14
Last modified:2011-06-04
Identifier:4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime
094
094
Name:1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL)SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4-DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE
Formula:C24 H18 Cl2 F2 N4 O S
SMILES:Clc1cccc(Cl)c1N3c2cc(c(nc2CNC3=O)Sc4ccc(F)cc4F)C5=CCNCC5
InChi:InChI=1S/C24H18Cl2F2N4OS/c25-16-2-1-3-17(26)22(16)32-20-11-15(13-6-8-29-9-7-13)23(31-19(20)12-30-24(32)33)34-21-5-4-14(27)10-18(21)28/h1-6,10-11,29H,7-9,12H2,(H,30,33)
Definition date:2003-03-27
Last modified:2011-06-04
Identifier:1-(2,6-dichlorophenyl)-6-[(2,4-difluorophenyl)sulfanyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)-3,4-dihydropyrido[3,2-d]pyrimidin-2(1H)-one
ASY
ASY
Name:(12E)-10-oxooctadec-12-enoic acid
Formula:C18 H32 O3
SMILES:O=C(C/C=C/CCCCC)CCCCCCCCC(=O)O
InChi:InChI=1S/C18H32O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h8,11H,2-7,9-10,12-16H2,1H3,(H,20,21)/b11-8+
Definition date:2008-03-10
Last modified:2011-06-04
Identifier:(12E)-10-oxooctadec-12-enoic acid
ATH
ATH
Name:4-HYDROXY-ACONITATE ION
Formula:C6 H3 O7
SMILES:[O-]C(=O)C(O)C(=C/C([O-])=O)C(=O)[O-]
InChi:InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/p-3/b2-1+/t4-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1E,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylate
P63
P63
Name:N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
Formula:C20 H16 N8 O
SMILES:O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C
InChi:InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
Definition date:2007-05-11
Last modified:2011-06-04
Identifier:N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
P90
P90
Name:{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C31 H25 F2 N4 O3 P S
SMILES:FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)CC=Cc6ccccc6)P(=O)(O)O
InChi:InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
Definition date:2003-08-18
Last modified:2011-06-04
Identifier:[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid
P91
P91
Name:8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
Formula:C20 H15 Br Cl N3 O4
SMILES:Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(c(c3Br)C(=O)NCCO)C
InChi:InChI=1S/C20H15BrClN3O4/c1-25-12-8-10(9-4-2-3-5-11(9)22)13-15(19(28)24-18(13)27)14(12)16(21)17(25)20(29)23-6-7-26/h2-5,8,26H,6-7H2,1H3,(H,23,29)(H,24,27,28)
Definition date:2008-04-10
Last modified:2011-06-04
Identifier:8-bromo-4-(2-chlorophenyl)-N-(2-hydroxyethyl)-6-methyl-1,3-dioxo-1,2,3,6-tetrahydropyrrolo[3,4-e]indole-7-carboxamide
PB6
PB6
Name:3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
Formula:C11 H18 N O6 P2
SMILES:O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
InChi:InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+
Definition date:2009-07-31
Last modified:2011-06-04
Identifier:3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
PD3
PD3
Name:1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
Formula:C25 H24 F3 N7 O
SMILES:FC(F)(F)c1cc(ccc1)NC(=O)Nc2cccc(c2)Cc4nn(c3ncnc(c34)N)C5CCCC5
InChi:InChI=1S/C25H24F3N7O/c26-25(27,28)16-6-4-8-18(13-16)33-24(36)32-17-7-3-5-15(11-17)12-20-21-22(29)30-14-31-23(21)35(34-20)19-9-1-2-10-19/h3-8,11,13-14,19H,1-2,9-10,12H2,(H2,29,30,31)(H2,32,33,36)
Definition date:2008-10-06
Last modified:2011-06-04
Identifier:1-{3-[(4-amino-1-cyclopentyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl}-3-[3-(trifluoromethyl)phenyl]urea
PFP
PFP
Name:2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL
Formula:C22 H21 N3 O4
SMILES:n1c(c2c(nc1)oc(c2c3ccc(OC)cc3)c4ccc(OC)cc4)NCCO
InChi:InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
Definition date:2005-04-29
Last modified:2011-06-04
Identifier:2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol
PFQ
PFQ
Name:2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
Formula:C20 H17 N3 O2
SMILES:n1c(c2c(nc1)oc(c2c3ccccc3)c4ccccc4)NCCO
InChi:InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
Definition date:2005-05-04
Last modified:2011-06-04
Identifier:2-[(5,6-diphenylfuro[2,3-d]pyrimidin-4-yl)amino]ethanol
PID
PID
Name:PERIDININ
Formula:C39 H50 O7
SMILES:O=C(OC4CC(C(=C=CC(=CC=CC=CC=C(C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C
InChi:InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate
PIE
PIE
Name:1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
Formula:C43 H80 O13 P
SMILES:O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
InChi:InChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1
Definition date:2002-09-09
Last modified:2011-06-04
Identifier:(2R)-3-(hexadecanoyloxy)-2-[(9E)-octadec-9-enoyloxy]propyl (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl phosphate
809
809
Name:4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
Formula:C19 H15 Cl N2 O3
SMILES:Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(cc3CCO)C
InChi:InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)
Definition date:2008-04-09
Last modified:2011-06-04
Identifier:4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
23E
23E
Name:(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
Formula:C38 H38 N4 O5
SMILES:O=C(O)C=Cc1ccc(cc1)NC(=O)C7(NC(=O)c4ccc3c(c2c5c(NC(=O)Cn2c3c4)cccc5)C6CCCCC6)CCCC7
InChi:InChI=1S/C38H38N4O5/c43-32-23-42-31-22-26(15-18-29(31)34(25-8-2-1-3-9-25)35(42)28-10-4-5-11-30(28)40-32)36(46)41-38(20-6-7-21-38)37(47)39-27-16-12-24(13-17-27)14-19-33(44)45/h4-5,10-19,22,25H,1-3,6-9,20-21,23H2,(H,39,47)(H,40,43)(H,41,46)(H,44,45)/b19-14+
Definition date:2011-01-06
Last modified:2011-06-04
Identifier:(2E)-3-(4-{[(1-{[(13-cyclohexyl-6-oxo-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepin-10-yl)carbonyl]amino}cyclopentyl)carbonyl]amino}phenyl)prop-2-enoic acid
BQM
BQM
Name:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
Formula:C21 H18 F6 N2 O2 S
SMILES:O=C(C=Cc2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
InChi:InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
Definition date:2008-01-03
Last modified:2011-06-04
Identifier:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
BQN
BQN
Name:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
Formula:C27 H22 F6 N2 O3 S
SMILES:O=C(C=Cc3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
InChi:InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
Definition date:2008-01-03
Last modified:2011-06-04
Identifier:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
BR6
BR6
Name:(E)-4-((4-bromophenylimino)methyl)benzimidamide
Formula:C14 H12 Br N3
SMILES:Brc2ccc(/N=C/c1ccc(C(=[N@H])N)cc1)cc2
InChi:InChI=1S/C14H12BrN3/c15-12-5-7-13(8-6-12)18-9-10-1-3-11(4-2-10)14(16)17/h1-9H,(H3,16,17)/b18-9+
Definition date:2009-10-13
Last modified:2011-06-04
Identifier:4-{(E)-[(4-bromophenyl)imino]methyl}benzenecarboximidamide
BTY
BTY
Name:4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one
Formula:C6 H7 N5 O
SMILES:O=C1N=C(n2nc(cc2N1)C)N
InChi:InChI=1S/C6H7N5O/c1-3-2-4-8-6(12)9-5(7)11(4)10-3/h2H,1H3,(H3,7,8,9,12)
Definition date:2007-09-12
Last modified:2011-06-04
Identifier:4-amino-7-methylpyrazolo[1,5-a][1,3,5]triazin-2(1H)-one

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