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CB8

CB8
Name:	(1R,4S,5R)-3-(BENZO[B]THIOPHEN-2-YL)METHOXY-1,4,5-TRIHYDROXY-2-(THIEN-2-YL)METHYLCYCLOHEX-2-EN-1-CARBOXYLATE
Formula:	C21 H20 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2sc3ccccc3c2)[CH]1O)Cc4sccc4
InChi:	InChI=1S/C21H20O6S2/c22-16-10-21(26,20(24)25)15(9-13-5-3-7-28-13)19(18(16)23)27-11-14-8-12-4-1-2-6-17(12)29-14/h1-8,16,18,22-23,26H,9-11H2,(H,24,25)/t16-,18+,21-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-2-ylmethoxy)-1,4,5-trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-ene-1-carboxylic acid

3RN

3RN
Name:	2-(hydroxymethyl)cyclopent-2-en-1-one
Formula:	C6 H8 O2
SMILES:	O=C1C(=CCC1)CO
InChi:	InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2
Definition date:	2011-05-02
Last modified:	2011-07-29
Identifier:	2-(hydroxymethyl)cyclopent-2-en-1-one

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

NOO

NOO
Name:	N-(3-oxocyclohex-1-en-1-yl)octanamide
Formula:	C14 H23 N O2
SMILES:	O=C1C=C(NC(=O)CCCCCCC)CCC1
InChi:	InChI=1S/C14H23NO2/c1-2-3-4-5-6-10-14(17)15-12-8-7-9-13(16)11-12/h11H,2-10H2,1H3,(H,15,17)
Definition date:	2010-10-25
Last modified:	2011-07-01
Identifier:	N-(3-oxocyclohex-1-en-1-yl)octanamide

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

TRK

TRK
Name:	TIRANDAMYCIN D
Formula:	C22 H27 N O6
SMILES:	O=C1/C(C(=O)NC1)=C(/O)C=CC(=CC(C3OC2(OC(C(=O)C=C2C)C3C)C)C)C
InChi:	InChI=1S/C22H27NO6/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/h6-9,12,14,19-20,24H,10H2,1-5H3,(H,23,27)/b7-6+,11-8+,18-15-/t12-,14-,19-,20+,22+/m1/s1
Definition date:	2010-12-22
Last modified:	2011-06-24
Identifier:	(3Z)-3-{(2E,4E,6R)-1-hydroxy-4-methyl-6-[(1S,3R,4R,5S)-1,4,8-trimethyl-6-oxo-2,9-dioxabicyclo[3.3.1]non-7-en-3-yl]hepta-2,4-dien-1-ylidene}pyrrolidine-2,4-dione

TE2

TE2
Name:	3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide
Formula:	C47 H61 N5 O3 S
SMILES:	O=S(=O)(N)c1ccc(cc1)CCC(=O)NCCCCCCNC=4/C(=CC=C3N(c2ccccc2C3(C)C)C)CCCC=4CC=C6/N(c5ccccc5C6(C)C)C
InChi:	InChI=1S/C47H61N5O3S/c1-46(2)38-18-9-11-20-40(38)51(5)42(46)29-25-35-16-15-17-36(26-30-43-47(3,4)39-19-10-12-21-41(39)52(43)6)45(35)50-33-14-8-7-13-32-49-44(53)31-24-34-22-27-37(28-23-34)56(48,54)55/h9-12,18-23,25,27-30,50H,7-8,13-17,24,26,31-33H2,1-6H3,(H,49,53)(H2,48,54,55)/b35-25-,42-29+,43-30-
Definition date:	2010-07-05
Last modified:	2011-06-17
Identifier:	3-(4-sulfamoylphenyl)-N-[6-({(6Z)-2-[(2Z)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethyl]-6-[(2E)-2-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)ethylidene]cyclohex-1-en-1-yl}amino)hexyl]propanamide

O7U

O7U
Name:	(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
Formula:	C3 H6 N3 O2 P
SMILES:	O=C1NC=CP(=O)(N)N1
InChi:	InChI=1S/C3H6N3O2P/c4-9(8)2-1-5-3(7)6-9/h1-2H,(H4,4,5,6,7,8)/t9-/m1/s1
Definition date:	2010-09-10
Last modified:	2011-06-10
Identifier:	(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide

XCR

XCR
Name:	[(1R,4S,6S)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
Formula:	C11 H16 N3 O6 P
SMILES:	NC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[P](O)(O)=O)C=C2
InChi:	InChI=1S/C11H16N3O6P/c12-10-3-4-14(11(16)13-10)8-2-1-7(9(15)5-8)6-20-21(17,18)19/h1-4,7-9,15H,5-6H2,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m1/s1
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	[(1R,4S,6S)-4-(4-azanyl-2-oxo-pyrimidin-1-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate

NRB

NRB
Name:	NARBOMYCIN
Formula:	C28 H47 N O7
SMILES:	O=C2C(C(OC1OC(CC(N(C)C)C1O)C)C(C)CC(C(=O)C=CC(C)C(OC(=O)C2C)CC)C)C
InChi:	InChI=1S/C28H47NO7/c1-10-23-15(2)11-12-22(30)16(3)13-17(4)26(19(6)24(31)20(7)27(33)35-23)36-28-25(32)21(29(8)9)14-18(5)34-28/h11-12,15-21,23,25-26,28,32H,10,13-14H2,1-9H3/b12-11+/t15-,16-,17+,18+,19-,20-,21-,23-,25-,26+,28-/m1/s1
Definition date:	2005-11-29
Last modified:	2011-06-04
Identifier:	(3R,5S,6S,7S,9R,11E,13R,14R)-14-ethyl-3,5,7,9,13-pentamethyl-2,4,10-trioxooxacyclotetradec-11-en-6-yl 3,4,6-trideoxy-3-(dimethylamino)-beta-L-lyxo-hexopyranoside

XD9

XD9
Name:	(4R,6R,7S)-4,6,7-TRIHYDROXY-2-[(1E)-PROP-1-EN-1-YL]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
Formula:	C12 H14 O5 S
SMILES:	O=C(O)C2(O)c1c(sc(c1)/C=C/C)C(O)C(O)C2
InChi:	InChI=1S/C12H14O5S/c1-2-3-6-4-7-10(18-6)9(14)8(13)5-12(7,17)11(15)16/h2-4,8-9,13-14,17H,5H2,1H3,(H,15,16)/b3-2+/t8-,9+,12-/m1/s1
Definition date:	2010-04-30
Last modified:	2011-06-04
Identifier:	(4R,6R,7S)-4,6,7-trihydroxy-2-[(1E)-prop-1-en-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

NCZ

NCZ
Name:	2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER
Formula:	C18 H18 O6
SMILES:	O=C(OC1C(O)C=CC1O)c3c2cc(OC)cc(c2ccc3O)C
InChi:	InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+
Definition date:	2002-05-23
Last modified:	2011-06-04
Identifier:	(1r,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

T3O

T3O
Name:	4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
Formula:	C17 H22 O2
SMILES:	Oc1ccc(cc1)C3OC(C2CC=C(C3C2)C)(C)C
InChi:	InChI=1S/C17H22O2/c1-11-4-7-13-10-15(11)16(19-17(13,2)3)12-5-8-14(18)9-6-12/h4-6,8-9,13,15-16,18H,7,10H2,1-3H3/t13-,15-,16-/m0/s1
Definition date:	2006-03-24
Last modified:	2011-06-04
Identifier:	4-[(1S,2R,5S)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol

NRO

NRO
Name:	3-[5-(2-nitropent-1-en-1-yl)furan-2-yl]benzoic acid
Formula:	C16 H15 N O5
SMILES:	[O-][N+](=O)/C(=Cc1oc(cc1)c2cccc(C(=O)O)c2)CCC
InChi:	InChI=1S/C16H15NO5/c1-2-4-13(17(20)21)10-14-7-8-15(22-14)11-5-3-6-12(9-11)16(18)19/h3,5-10H,2,4H2,1H3,(H,18,19)/b13-10-
Definition date:	2008-03-17
Last modified:	2011-06-04
Identifier:	3-{5-[(1Z)-2-nitropent-1-en-1-yl]furan-2-yl}benzoic acid

YDP

YDP
Name:	(3S,4S),-3,4-Bis-[(4-carbamoyl-benzensulfonyl)-(3-methyl-but-2-enyl)-amino]-pyrrolidine
Formula:	C28 H37 N5 O6 S2
SMILES:	O=S(=O)(N(C2C(N(CC=C(/C)C)S(=O)(=O)c1ccc(C(=O)N)cc1)CNC2)CC=C(/C)C)c3ccc(C(=O)N)cc3
InChi:	InChI=1S/C28H37N5O6S2/c1-19(2)13-15-32(40(36,37)23-9-5-21(6-10-23)27(29)34)25-17-31-18-26(25)33(16-14-20(3)4)41(38,39)24-11-7-22(8-12-24)28(30)35/h5-14,25-26,31H,15-18H2,1-4H3,(H2,29,34)(H2,30,35)/t25-,26-/m0/s1
Definition date:	2008-01-22
Last modified:	2011-06-04
Identifier:	4,4'-{(3S,4S)-pyrrolidine-3,4-diylbis[(3-methylbut-2-en-1-yl)sulfamoyl]}dibenzamide

NDR

NDR
Name:	(14beta,17alpha)-17-ethynyl-17-hydroxyestr-4-en-3-one
Formula:	C20 H26 O2
SMILES:	C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[C]2(O)C#C
InChi:	InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1
Definition date:	2004-03-24
Last modified:	2011-06-04
Identifier:	(8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one

TXL

TXL
Name:	TAXOTERE
Formula:	C43 H53 N O14
SMILES:	O=C(OC(C)(C)C)NC(c1ccccc1)C(O)C(=O)OC4C(=C3C(O)C(=O)C6(C(C(OC(=O)c2ccccc2)C(O)(C3(C)C)C4)C5(OC(=O)C)C(OC5)CC6O)C)C
InChi:	InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2beta,5beta,7alpha,8alpha,10alpha,13alpha)-4-(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

UQ1

UQ1
Name:	UBIQUINONE-1
Formula:	C14 H18 O4
SMILES:	O=C1C(=C(C(=O)C(OC)=C1OC)C)CC=C(/C)C
InChi:	InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	2,3-dimethoxy-5-methyl-6-(3-methylbut-2-en-1-yl)cyclohexa-2,5-diene-1,4-dione

NTH

NTH
Name:	SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER
Formula:	C22 H30 O5
SMILES:	O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
InChi:	InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid

XGL

XGL
Name:	[(1S,4R,6R)-6-HYDROXY-4-(GUANIN-9-YL)CYCLOHEX-2-EN-1-YL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C12 H16 N5 O6 P
SMILES:	O=P(O)(O)OCC3C=CC(n1c2N=C(NC(=O)c2nc1)N)CC3O
InChi:	InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m0/s1
Definition date:	2006-05-19
Last modified:	2011-06-04
Identifier:	[(1S,4R,6R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate

XGR

XGR
Name:	[(1R,4S,6S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-6-hydroxycyclohex-2-en-1-yl]methyl dihydrogen phosphate
Formula:	C12 H16 N5 O6 P
SMILES:	NC1=Nc2n(cnc2C(=O)N1)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)C=C3
InChi:	InChI=1S/C12H16N5O6P/c13-12-15-10-9(11(19)16-12)14-5-17(10)7-2-1-6(8(18)3-7)4-23-24(20,21)22/h1-2,5-8,18H,3-4H2,(H2,20,21,22)(H3,13,15,16,19)/t6-,7-,8+/m1/s1
Definition date:	2009-11-20
Last modified:	2011-06-04
Identifier:	[(1R,4S,6S)-4-(2-azanyl-6-oxo-1H-purin-9-yl)-6-hydroxy-cyclohex-2-en-1-yl]methyl dihydrogen phosphate

TZB

TZB
Name:	(4S)-2-[(1E)-1-AMINOPROP-1-ENYL]-4,5-DIHYDRO-1,3-THIAZOLE-4-CARBOXYLIC ACID
Formula:	C7 H10 N2 O2 S
SMILES:	O=C(O)C1N=C(SC1)C(N)=CC
InChi:	InChI=1S/C7H10N2O2S/c1-2-4(8)6-9-5(3-12-6)7(10)11/h2,5H,3,8H2,1H3,(H,10,11)/b4-2-/t5-/m1/s1
Definition date:	2000-11-02
Last modified:	2011-06-04
Identifier:	(4S)-2-[(1Z)-1-aminoprop-1-en-1-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

W2X

W2X
Name:	N~6~-[(1R)-1-({[(1R,2R)-1-CARBOXY-3-HYDROXY-2-METHYLPROPYL]OXY}CARBONYL)-2-MERCAPTOPROP-2-EN-1-YL]-6-OXO-L-LYSINE
Formula:	C15 H24 N2 O8 S
SMILES:	O=C(OC(C(=O)O)C(C)CO)C(NC(=O)CCCC(C(=O)O)N)C(S)=C
InChi:	InChI=1S/C15H24N2O8S/c1-7(6-18)12(14(22)23)25-15(24)11(8(2)26)17-10(19)5-3-4-9(16)13(20)21/h7,9,11-12,18,26H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)/t7-,9+,11+,12-/m1/s1
Definition date:	2004-07-20
Last modified:	2011-06-04
Identifier:	N~6~-[(1R)-1-({[(1R,2R)-1-carboxy-3-hydroxy-2-methylpropyl]oxy}carbonyl)-2-sulfanylprop-2-en-1-yl]-6-oxo-L-lysine

NFP

NFP
Name:	(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
Formula:	C17 H19 N O2 S
SMILES:	O=S(=O)(/C=C/C(N)CCc1ccccc1)c2ccccc2
InChi:	InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine

W37

W37
Name:	N-(6-{[1-(4-BROMOPHENYL)ISOQUINOLIN-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE
Formula:	C25 H29 Br N2 O
SMILES:	Brc3ccc(c2nccc1cc(OCCCCCCN(CC=C)C)ccc12)cc3
InChi:	InChI=1S/C25H29BrN2O/c1-3-16-28(2)17-6-4-5-7-18-29-23-12-13-24-21(19-23)14-15-27-25(24)20-8-10-22(26)11-9-20/h3,8-15,19H,1,4-7,16-18H2,2H3
Definition date:	2002-10-03
Last modified:	2011-06-04
Identifier:	6-{[1-(4-bromophenyl)isoquinolin-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine

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