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IL2

IL2
Name:	(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid
Formula:	C22 H32 O4
SMILES:	O=C(O)CCCC=C1/CC2CC(O)C(/C=C/C(O)C(C)CC#CC)C2C1
InChi:	InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15-,17+,18-,19+,20-,21-/m1/s1
Definition date:	2011-07-08
Last modified:	2011-07-15
Identifier:	(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]hexahydropentalen-2(1H)-ylidene]pentanoic acid

TIR

TIR
Name:	TIRANDAMYCIN E
Formula:	C22 H29 N O6
SMILES:	C[CH](C=C(C)C=CC(O)=C1C(=O)CNC1=O)[CH]2O[C]3(C)O[CH]([CH]2C)[CH](O)C=C3C
InChi:	InChI=1S/C22H29NO6/c1-11(6-7-15(24)18-17(26)10-23-21(18)27)8-12(2)19-14(4)20-16(25)9-13(3)22(5,28-19)29-20/h6-9,12,14,16,19-20,24-25H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,16+,19-,20+,22+/m1/s1
Definition date:	2010-12-23
Last modified:	2011-06-24
Identifier:	(3Z)-3-[(2E,4E,6R)-1-hydroxy-6-[(1S,4S,5S,6R,7R)-4-hydroxy-1,2,6-trimethyl-8,9-dioxabicyclo[3.3.1]non-2-en-7-yl]-4-methyl-hepta-2,4-dienylidene]pyrrolidine-2,4-dione

3QP

3QP
Name:	(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid
Formula:	C13 H16 N O9 P
SMILES:	O=C(O)C(/N=C/c1c(ccc(c1O)C)COP(=O)(O)O)CC(=O)O
InChi:	InChI=1S/C13H16NO9P/c1-7-2-3-8(6-23-24(20,21)22)9(12(7)17)5-14-10(13(18)19)4-11(15)16/h2-3,5,10,17H,4,6H2,1H3,(H,15,16)(H,18,19)(H2,20,21,22)/b14-5+/t10-/m0/s1
Definition date:	2011-02-15
Last modified:	2011-06-10
Identifier:	(E)-N-{2-hydroxy-3-methyl-6-[(phosphonooxy)methyl]benzylidene}-L-aspartic acid

5EH

5EH
Name:	(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:	C19 H21 N O
SMILES:	O3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
InChi:	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
Definition date:	2011-05-25
Last modified:	2011-06-10
Identifier:	(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine

D7V

D7V
Name:	(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:	C19 H21 N O
SMILES:	O3c1ccccc1/C(c2c(cccc2)C3)=CCCN(C)C
InChi:	InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
Definition date:	2011-05-25
Last modified:	2011-06-10
Identifier:	(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine

Y02

Y02
Name:	(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide
Formula:	C23 H37 N O6
SMILES:	O=C(NCCOc1c(cc(cc1C)C)C)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
InChi:	InChI=1S/C23H37NO6/c1-14-12-15(2)20(16(3)13-14)30-11-10-24-22(28)21(29-7)19(27)18(26)17(25)8-9-23(4,5)6/h8-9,12-13,17-19,21,25-27H,10-11H2,1-7H3,(H,24,28)/b9-8+/t17-,18+,19-,21-/m1/s1
Definition date:	2010-11-15
Last modified:	2011-06-04
Identifier:	(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-2-methoxy-8,8-dimethyl-N-[2-(2,4,6-trimethylphenoxy)ethyl]non-6-enamide

X39

X39
Name:	4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
Formula:	C19 H21 Cl N6 O
SMILES:	Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2ncnc3c2ccn3)CC4
InChi:	InChI=1S/C19H21ClN6O/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25)
Definition date:	2010-01-22
Last modified:	2011-06-04
Identifier:	4-amino-N-(4-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

Y12

Y12
Name:	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
Formula:	C21 H21 N O5
SMILES:	O=C(Oc1cc(ccc1OC(=O)C)C=CC(=O)NCCc2ccccc2)C
InChi:	InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate

Y13

Y13
Name:	(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE
Formula:	C17 H17 N O4
SMILES:	O=C(NCCc1ccc(O)cc1)C=Cc2cc(O)c(O)cc2
InChi:	InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

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

XMJ

XMJ
Name:	4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Formula:	C23 H27 Cl N4 O3 S
SMILES:	Clc1ccc(cc1)C=CS(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)CC4
InChi:	InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
Definition date:	2001-07-27
Last modified:	2011-06-04
Identifier:	4-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

XMK

XMK
Name:	1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
Formula:	C23 H29 Cl N4 O2 S
SMILES:	Clc1ccc(cc1)C=CS(=O)(=O)N4CCN(CC3CCN(c2ccncc2)CC3)CC4
InChi:	InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
Definition date:	2001-07-27
Last modified:	2011-06-04
Identifier:	1-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine

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}

XND

XND
Name:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C23 H22 Cl2 N2 O3
SMILES:	Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
InChi:	InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
Definition date:	2009-04-21
Last modified:	2011-06-04
Identifier:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

XNI

XNI
Name:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O3
SMILES:	Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
InChi:	InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
Definition date:	2008-04-13
Last modified:	2011-06-04
Identifier:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

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

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

S22

S22
Name:	1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Formula:	C28 H33 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
InChi:	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Definition date:	2009-03-04
Last modified:	2011-06-04
Identifier:	1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol

UIN

UIN
Name:	5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Formula:	C20 H24 O3
SMILES:	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
InChi:	InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-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

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

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

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

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