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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

5TN

5TN
Name:	(2E)-3-[4-HYDROXY-3-(5,5,8,8-TETRAMETHYL-3-PROPOXY-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)PHENYL]ACRYLIC ACID
Formula:	C26 H32 O4
SMILES:	O=C(O)C=Cc3cc(c1c(OCCC)cc2c(c1)C(CCC2(C)C)(C)C)c(O)cc3
InChi:	InChI=1S/C26H32O4/c1-6-13-30-23-16-21-20(25(2,3)11-12-26(21,4)5)15-19(23)18-14-17(7-9-22(18)27)8-10-24(28)29/h7-10,14-16,27H,6,11-13H2,1-5H3,(H,28,29)/b10-8+
Definition date:	2007-03-27
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

XNZ

XNZ
Name:	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O4
SMILES:	Clc2cc(OCc1ccccc1)ccc2C4C5=C(Nc3c(cccc3O)N4C(=O)C)CC(CC5=O)(C)C
InChi:	InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1
Definition date:	2009-03-23
Last modified:	2011-06-04
Identifier:	(11R)-10-acetyl-11-[4-(benzyloxy)-2-chlorophenyl]-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

S30

S30
Name:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one
Formula:	C25 H21 N7 O2
SMILES:	O=C2N(c1ccccc1C)C(=Nc3cccc(c23)C)Cn5nc(C#CCO)c4c(ncnc45)N
InChi:	InChI=1S/C25H21N7O2/c1-15-7-3-4-11-19(15)32-20(29-17-9-5-8-16(2)21(17)25(32)34)13-31-24-22(23(26)27-14-28-24)18(30-31)10-6-12-33/h3-5,7-9,11,14,33H,12-13H2,1-2H3,(H2,26,27,28)
Definition date:	2009-11-09
Last modified:	2011-06-04
Identifier:	2-{[4-amino-3-(3-hydroxyprop-1-yn-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]methyl}-5-methyl-3-(2-methylphenyl)quinazolin-4(3H)-one

Z73

Z73
Name:	2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine
Formula:	C15 H18 N4 O
SMILES:	n2c1c(nc(OC)cc1)n3c(c2C)c(nc3CCC)C
InChi:	InChI=1S/C15H18N4O/c1-5-6-12-17-10(3)14-9(2)16-11-7-8-13(20-4)18-15(11)19(12)14/h7-8H,5-6H2,1-4H3
Definition date:	2010-02-28
Last modified:	2011-06-04
Identifier:	2-methoxy-6,7-dimethyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazine

UKC

UKC
Name:	8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7,8,9-PENTAAZA-DIBENZO[E,H]AZULENE
Formula:	C17 H17 N5 O
SMILES:	n3c(OC)ccc4n1c(ncc1C)c2cccnc2N(c34)CC
InChi:	InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	9-ethyl-7-methoxy-3-methyl-9H-imidazo[1,2-d]dipyrido[2,3-b:3',2'-f][1,4]diazepine

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

O09

O09
Name:	(E)-2-(4-carbamimidoylbenzylideneaminooxy)acetic acid
Formula:	C10 H11 N3 O3
SMILES:	O=C(O)CON=Cc1ccc(C(=[N@H])N)cc1
InChi:	InChI=1S/C10H11N3O3/c11-10(12)8-3-1-7(2-4-8)5-13-16-6-9(14)15/h1-5H,6H2,(H3,11,12)(H,14,15)/b13-5+
Definition date:	2009-10-08
Last modified:	2011-06-04
Identifier:	({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)acetic acid

TCA

TCA
Name:	PHENYLETHYLENECARBOXYLIC ACID
Formula:	C9 H8 O2
SMILES:	O=C(O)C=Cc1ccccc1
InChi:	InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2E)-3-phenylprop-2-enoic acid

TRA

TRA
Name:	ACONITATE ION
Formula:	C6 H3 O6
SMILES:	[O-]C(=O)CC(=CC([O-])=O)/C(=O)[O-]
InChi:	InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1E)-prop-1-ene-1,2,3-tricarboxylate

POX

POX
Name:	4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime
Formula:	C22 H22 F N7 O2
SMILES:	Fc1cccc(c1)Cn3ncc2cc(ccc23)Nc4ncnc(N)c4C=NOCCOC
InChi:	InChI=1S/C22H22FN7O2/c1-31-7-8-32-28-12-19-21(24)25-14-26-22(19)29-18-5-6-20-16(10-18)11-27-30(20)13-15-3-2-4-17(23)9-15/h2-6,9-12,14H,7-8,13H2,1H3,(H3,24,25,26,29)/b28-12+
Definition date:	2007-12-07
Last modified:	2011-06-04
Identifier:	4-amino-6-{[1-(3-fluorobenzyl)-1H-indazol-5-yl]amino}pyrimidine-5-carbaldehyde O-(2-methoxyethyl)oxime

PP1

PP1
Name:	1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Formula:	C16 H19 N5
SMILES:	n1c(c2c(nc1)n(nc2c3ccc(cc3)C)C(C)(C)C)N
InChi:	InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	1-tert-butyl-3-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

PP2

PP2
Name:	1-TERT-BUTYL-3-(4-CHLORO-PHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4-YLAMINE
Formula:	C15 H17 Cl N5
SMILES:	Clc3ccc(c1[nH+]n(c2ncnc(c12)N)C(C)(C)C)cc3
InChi:	InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)/p+1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-2-ium

SXX

SXX
Name:	SINAPINATE
Formula:	C11 H12 O5
SMILES:	O=C(O)C=Cc1cc(OC)c(O)c(OC)c1
InChi:	InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Definition date:	2004-10-30
Last modified:	2011-06-04
Identifier:	(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid

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

O15

O15
Name:	(E)-2-(4-carbamimidoylbenzylideneaminooxy)-2-methylpropanoic acid
Formula:	C12 H15 N3 O3
SMILES:	O=C(O)C(ON=Cc1ccc(C(=[N@H])N)cc1)(C)C
InChi:	InChI=1S/C12H15N3O3/c1-12(2,11(16)17)18-15-7-8-3-5-9(6-4-8)10(13)14/h3-7H,1-2H3,(H3,13,14)(H,16,17)/b15-7+
Definition date:	2009-10-13
Last modified:	2011-06-04
Identifier:	2-({[(E)-(4-carbamimidoylphenyl)methylidene]amino}oxy)-2-methylpropanoic acid

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

Z97

Z97
Name:	(E)-N~5~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-ornithine
Formula:	C13 H20 N3 O7 P
SMILES:	Cc1ncc(CO[P](O)(O)=O)c(C=NCCC[CH](N)C(O)=O)c1O
InChi:	InChI=1S/C13H20N3O7P/c1-8-12(17)10(6-15-4-2-3-11(14)13(18)19)9(5-16-8)7-23-24(20,21)22/h5-6,11,17H,2-4,7,14H2,1H3,(H,18,19)(H2,20,21,22)/b15-6+/t11-/m0/s1
Definition date:	2009-12-05
Last modified:	2011-06-04
Identifier:	(2S)-2-azanyl-5-[(E)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]pentanoic acid

TRU

TRU
Name:	6-CHLORO-3-(DICHLOROMETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1-DIOXIDE
Formula:	C8 H8 Cl3 N3 O4 S2
SMILES:	O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C(Cl)Cl)N
InChi:	InChI=1S/C8H8Cl3N3O4S2/c9-3-1-4-6(2-5(3)19(12,15)16)20(17,18)14-8(13-4)7(10)11/h1-2,7-8,13-14H,(H2,12,15,16)/t8-/m1/s1
Definition date:	2005-09-13
Last modified:	2011-06-04
Identifier:	(3R)-6-chloro-3-(dichloromethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-dioxide

TDE

TDE
Name:	(E)-(2R,3R,4S,5R)-3,4,5-TRIHYDROXY-2-METHOXY-8,8-DIMETHYL-NON-6-ENOIC ACID ((3S,6R)-6-HYDROXY-2-OXO-AZEPAN-3-YL)-AMIDE
Formula:	C18 H32 N2 O7
SMILES:	O=C1NCC(O)CCC1NC(=O)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:	InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1
Definition date:	2003-09-19
Last modified:	2011-06-04
Identifier:	(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide (non-preferred name)

PPJ

PPJ
Name:	N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
Formula:	C13 H19 N2 O8 P
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
InChi:	InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
Definition date:	2000-09-26
Last modified:	2011-06-04
Identifier:	(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline

ULP

ULP
Name:	(2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
Formula:	C25 H34 N5 O22 P3
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC4OC(C(=O)O)C(O)C(/N=C/c3c(cnc(c3O)C)COP(=O)(O)O)C4NC(=O)C)O)O
InChi:	InChI=1S/C25H34N5O22P3/c1-9-17(33)12(11(5-26-9)7-47-53(40,41)42)6-27-15-16(28-10(2)31)24(50-21(19(15)35)23(37)38)51-55(45,46)52-54(43,44)48-8-13-18(34)20(36)22(49-13)30-4-3-14(32)29-25(30)39/h3-6,13,15-16,18-22,24,33-36H,7-8H2,1-2H3,(H,28,31)(H,37,38)(H,43,44)(H,45,46)(H,29,32,39)(H2,40,41,42)/b27-6+/t13-,15-,16-,18-,19+,20-,21+,22-,24-/m1/s1
Definition date:	2010-07-16
Last modified:	2011-06-04
Identifier:	(2S,3S,4R,5R,6R)-5-(acetylamino)-6-{[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)

PPO

PPO
Name:	3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL
Formula:	C5 H4 N4 O
SMILES:	n2c1c(N=NC1)c(nc2)O
InChi:	InChI=1S/C5H4N4O/c10-5-4-3(1-8-9-4)6-2-7-5/h2H,1H2,(H,6,7,10)
Definition date:	1999-10-15
Last modified:	2011-06-04
Identifier:	3H-pyrazolo[4,3-d]pyrimidin-7-ol

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