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X8I

X8I
Name:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one
Formula:	C17 H13 N3 O2
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)cc(c3cccc(O)c3)cc4
InChi:	InChI=1S/C17H13N3O2/c1-10-7-16-18-19-17(22)20(16)15-6-5-12(9-14(10)15)11-3-2-4-13(21)8-11/h2-9,21H,1H3,(H,19,22)
Definition date:	2010-03-09
Last modified:	2011-06-04
Identifier:	7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

L9G

L9G
Name:	3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
Formula:	C22 H18 F2 N4 O
SMILES:	Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3
InChi:	InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)
Definition date:	2009-10-28
Last modified:	2011-06-04
Identifier:	3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide

5SC

5SC
Name:	3-((3-bromo-5-o-tolylpyrazolo[1,5-a]pyrimidin-7-ylamino)methyl)pyridine 1-oxide
Formula:	C19 H16 Br N5 O
SMILES:	[O-][n+]1cccc(c1)CNc2cc(nc3c(Br)cnn23)c4ccccc4C
InChi:	InChI=1S/C19H16BrN5O/c1-13-5-2-3-7-15(13)17-9-18(25-19(23-17)16(20)11-22-25)21-10-14-6-4-8-24(26)12-14/h2-9,11-12,21H,10H2,1H3
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	3-bromo-5-(2-methylphenyl)-N-[(1-oxidopyridin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

5SD

5SD
Name:	5ALPHA-ANDROSTAN-3,17-DIONE
Formula:	C19 H28 O2
SMILES:	O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
InChi:	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15-,16-,18-,19-/m0/s1
Definition date:	2003-05-30
Last modified:	2011-06-04
Identifier:	(5beta,8alpha,10alpha,13alpha,14beta)-androstane-3,17-dione

5SE

5SE
Name:	2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)
Formula:	C10 H16 N3 O7 P Se
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C([Se]C)=C1)CC2O
InChi:	InChI=1S/C10H16N3O7PSe/c1-22-7-3-13(10(15)12-9(7)11)8-2-5(14)6(20-8)4-19-21(16,17)18/h3,5-6,8,14H,2,4H2,1H3,(H2,11,12,15)(H2,16,17,18)/t5-,6+,8+/m0/s1
Definition date:	2009-08-07
Last modified:	2011-06-04
Identifier:	2'-deoxy-5-(methylselanyl)cytidine 5'-(dihydrogen phosphate)

L9X

L9X
Name:	L-gamma-glutamyl-S-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-L-cysteinylglycine
Formula:	C16 H24 N4 O8 S
SMILES:	CCN1C(=O)C[CH](SC[CH](NC(=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O)C1=O
InChi:	InChI=1S/C16H24N4O8S/c1-2-20-12(22)5-10(15(20)26)29-7-9(14(25)18-6-13(23)24)19-11(21)4-3-8(17)16(27)28/h8-10H,2-7,17H2,1H3,(H,18,25)(H,19,21)(H,23,24)(H,27,28)/t8-,9-,10+/m0/s1
Definition date:	2010-01-18
Last modified:	2011-06-04
Identifier:	2-azanyl-5-[[(2R)-1-(carboxymethylamino)-3-[(3R)-1-ethyl-2,5-dioxo-pyrrolidin-3-yl]sulfanyl-1-oxo-propan-2-yl]amino]-5-oxo-pentanoic acid

LAN

LAN
Name:	LANOSTEROL
Formula:	C30 H50 O
SMILES:	OC4C(C3CCC1=C(CCC2(C(C(C)CCC=C(/C)C)CCC12C)C)C3(C)CC4)(C)C
InChi:	InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
Definition date:	2004-08-18
Last modified:	2011-06-04
Identifier:	(3beta)-lanosta-8,24-dien-3-ol

XC2

XC2
Name:	(3R)-8-CYCLOPROPYL-6-(MORPHOLIN-4-YLMETHYL)-7-(1-NAPHTHYLMETHYL)-5-OXO-2,3-DIHYDRO-5H-[1,3]THIAZOLO[3,2-A]PYRIDINE-3-CARBOXYLIC ACID
Formula:	C27 H28 N2 O4 S
SMILES:	O=C2C(=C(C(=C1SCC(N12)C(=O)O)C3CC3)Cc5c4ccccc4ccc5)CN6CCOCC6
InChi:	InChI=1S/C27H28N2O4S/c30-25-22(15-28-10-12-33-13-11-28)21(14-19-6-3-5-17-4-1-2-7-20(17)19)24(18-8-9-18)26-29(25)23(16-34-26)27(31)32/h1-7,18,23H,8-16H2,(H,31,32)/t23-/m0/s1
Definition date:	2006-10-12
Last modified:	2011-06-04
Identifier:	(3R)-8-cyclopropyl-6-(morpholin-4-ylmethyl)-7-(naphthalen-1-ylmethyl)-5-oxo-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid

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

CEE

CEE
Name:	(2-chloroethyl)benzene
Formula:	C8 H9 Cl
SMILES:	ClCCc1ccccc1
InChi:	InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Definition date:	2009-02-16
Last modified:	2011-06-04
Identifier:	(2-chloroethyl)benzene

CEW

CEW
Name:	(2R)-2-[(1R)-1-({[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl](methoxyimino)acetyl}amino)-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C14 H19 N5 O5 S2
SMILES:	O=CC(NC(=O)C(=NOC)C1=CSC(N)N1)C2SCC(=C(N2)C(=O)O)C
InChi:	InChI=1S/C14H19N5O5S2/c1-6-4-25-12(18-9(6)13(22)23)7(3-20)16-11(21)10(19-24-2)8-5-26-14(15)17-8/h3,5,7,12,14,17-18H,4,15H2,1-2H3,(H,16,21)(H,22,23)/b19-10+/t7-,12-,14?/m1/s1
Definition date:	2009-06-17
Last modified:	2011-06-04
Identifier:	(2R)-2-[(1R)-1-{[(2E)-2-[(2R)-2-amino-2,3-dihydro-1,3-thiazol-4-yl]-2-(methoxyimino)acetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

CF2

CF2
Name:	2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine
Formula:	C25 H26 N10 O7
SMILES:	O=C2C3=Nc1cc(c(cc1N(C3=NC(=O)N2)CCNC(=O)OCC6OC(n5cnc4c5N=C(N)NC4=O)CC6O)C)C
InChi:	InChI=1S/C25H26N10O7/c1-10-5-12-13(6-11(10)2)34(20-18(29-12)22(38)33-24(39)31-20)4-3-27-25(40)41-8-15-14(36)7-16(42-15)35-9-28-17-19(35)30-23(26)32-21(17)37/h5-6,9,14-16,36H,3-4,7-8H2,1-2H3,(H,27,40)(H,33,38,39)(H3,26,30,32,37)/t14-,15+,16+/m0/s1
Definition date:	2007-12-19
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-{[2-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)ethyl]carbamoyl}guanosine

XEZ

XEZ
Name:	6-(1H-PYRAZOL-3-YL)-3-(1H-PYRAZOL-4-YL)IMIDAZO[1,2-A]PYRAZINE
Formula:	C12 H9 N7
SMILES:	n2c3n(c(c1nncc1)c2)cc(nc3)c4cnnc4
InChi:	InChI=1S/C12H9N7/c1-2-15-18-9(1)11-5-14-12-6-13-10(7-19(11)12)8-3-16-17-4-8/h1-7H,(H,15,18)(H,16,17)
Definition date:	2010-05-19
Last modified:	2011-06-04
Identifier:	3-(1H-pyrazol-3-yl)-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine

CFZ

CFZ
Name:	2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)
Formula:	C9 H13 F N3 O7 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(F)C2O
InChi:	InChI=1S/C9H13FN3O7P/c10-6-7(14)4(3-19-21(16,17)18)20-8(6)13-2-1-5(11)12-9(13)15/h1-2,4,6-8,14H,3H2,(H2,11,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:	2010-04-13
Last modified:	2011-06-04
Identifier:	2'-deoxy-2'-fluorocytidine 5'-(dihydrogen phosphate)

CG1

CG1
Name:	5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine
Formula:	C11 H16 N5 O8 P
SMILES:	O=P(O)(OC)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C11H16N5O8P/c1-22-25(20,21)23-2-4-6(17)7(18)10(24-4)16-3-13-5-8(16)14-11(12)15-9(5)19/h3-4,6-7,10,17-18H,2H2,1H3,(H,20,21)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
Definition date:	2008-03-26
Last modified:	2011-06-04
Identifier:	5'-O-[(R)-hydroxy(methoxy)phosphoryl]guanosine

XG4

XG4
Name:	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine
Formula:	C10 H17 N6 O12 P3
SMILES:	O=P(O)(O)OP(=O)(O)NP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C10H17N6O12P3/c11-10-13-8-7(9(18)14-10)12-3-16(8)6-1-4(17)5(27-6)2-26-29(19,20)15-30(21,22)28-31(23,24)25/h3-6,17H,1-2H2,(H2,23,24,25)(H3,11,13,14,18)(H3,15,19,20,21,22)/t4-,5+,6+/m0/s1
Definition date:	2010-06-21
Last modified:	2011-06-04
Identifier:	2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine

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

CHC

CHC
Name:	6-ETHYL-CHENODEOXYCHOLIC ACID
Formula:	C26 H44 O4
SMILES:	O=C(O)CCC(C4C3(C(C1C(C2(C(C(CC)C1O)CC(O)CC2)C)CC3)CC4)C)C
InChi:	InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1
Definition date:	2003-04-18
Last modified:	2011-06-04
Identifier:	(3beta,5beta,6alpha,7beta)-6-ethyl-3,7-dihydroxycholan-24-oic acid

CHD

CHD
Name:	CHOLIC ACID
Formula:	C24 H40 O5
SMILES:	O=C(O)CCC(C3CCC2C1C(O)CC4CC(O)CCC4(C)C1CC(O)C23C)C
InChi:	InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1
Definition date:	2000-02-08
Last modified:	2011-06-04
Identifier:	(3alpha,5beta,7alpha,8alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxycholan-24-oic acid

CI2

CI2
Name:	(5BETA)-PREGNANE-3,20-DIONE
Formula:	C21 H32 O2
SMILES:	O=C(C)C2C1(CCC4C(C1CC2)CCC3CC(=O)CCC34C)C
InChi:	InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
Definition date:	2004-11-16
Last modified:	2011-06-04
Identifier:	(5alpha,8alpha,10alpha,14beta,17alpha)-pregnane-3,20-dione

CIC

CIC
Name:	CITRYL-THIOETHER-COENZYME *A
Formula:	C27 H44 N7 O21 P3 S
SMILES:	O=C(O)C(O)(CC(=O)O)CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:	InChI=1S/C27H44N7O21P3S/c1-26(2,20(39)23(40)30-5-3-15(35)29-6-8-59-7-4-27(43,25(41)42)9-16(36)37)11-52-58(49,50)55-57(47,48)51-10-14-19(54-56(44,45)46)18(38)24(53-14)34-13-33-17-21(28)31-12-32-22(17)34/h12-14,18-20,24,38-39,43H,3-11H2,1-2H3,(H,29,35)(H,30,40)(H,36,37)(H,41,42)(H,47,48)(H,49,50)(H2,28,31,32)(H2,44,45,46)/t14-,18-,19-,20+,24-,27-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2S)-2-{(12R,16S,18R)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-12,16,18-trihydroxy-13,13-dimethyl-16,18-dioxido-7,11-dioxo-15,17,19-trioxa-3-thia-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)

609

609
Name:	7-oxo-7H-benzimidazo[2,1-a]benz[de]isoquinoline-3-carboxylic acid
Formula:	C19 H10 N2 O3
SMILES:	O=C(O)c5c3cccc4C(=O)n1c(nc2ccccc12)c(c34)cc5
InChi:	InChI=1S/C19H10N2O3/c22-18-13-5-3-4-10-11(19(23)24)8-9-12(16(10)13)17-20-14-6-1-2-7-15(14)21(17)18/h1-9H,(H,23,24)
Definition date:	2008-11-04
Last modified:	2011-06-04
Identifier:	7-oxo-7H-benzimidazo[2,1-a]benzo[de]isoquinoline-3-carboxylic acid

XJH

XJH
Name:	6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
Formula:	C22 H23 N3 O2
SMILES:	O(c2cc(Oc1ccccc1)ccc2)C3C(CNC3)Cc4nc(N)ccc4
InChi:	InChI=1S/C22H23N3O2/c23-22-11-4-6-17(25-22)12-16-14-24-15-21(16)27-20-10-5-9-19(13-20)26-18-7-2-1-3-8-18/h1-11,13,16,21,24H,12,14-15H2,(H2,23,25)/t16-,21+/m1/s1
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine

618

618
Name:	(3R,6R,9AR)-2,2-DIMETHYL-6-[(N-METHYL-L-ALANYL)AMINO]-N-(3-METHYL-1-PHENYL-1H-PYRAZOL-5-YL)-5-OXO-2,3,5,6,9,9A-HEXAHYDRO[1,3]THIAZOLO[3,2-A]AZEPINE-3-CARBOXAMIDE
Formula:	C25 H32 N6 O3 S
SMILES:	O=C4N3C(C(=O)Nc2cc(nn2c1ccccc1)C)C(SC3CC=CC4NC(=O)C(NC)C)(C)C
InChi:	InChI=1S/C25H32N6O3S/c1-15-14-19(31(29-15)17-10-7-6-8-11-17)28-23(33)21-25(3,4)35-20-13-9-12-18(24(34)30(20)21)27-22(32)16(2)26-5/h6-12,14,16,18,20-21,26H,13H2,1-5H3,(H,27,32)(H,28,33)/t16-,18+,20+,21+/m0/s1
Definition date:	2006-08-21
Last modified:	2011-06-04
Identifier:	(3R,6R,9aR)-2,2-dimethyl-6-[(N-methyl-L-alanyl)amino]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-5-oxo-2,3,5,6,9,9a-hexahydro[1,3]thiazolo[3,2-a]azepine-3-carboxamide

XJS

XJS
Name:	2'-deoxy-5-[9-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-18-ethyl-5,8,14,17-tetraoxo-4,9,13,18-tetraazaicos-1-yn-1-yl]uridine 5'-(tetrahydrogen triphosphate)
Formula:	C38 H63 N8 O20 P3
SMILES:	O=C(N(CC)CC)CCC(=O)NCCCN(C(=O)CCC(=O)NCC#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CCCNC(=O)CCC(=O)N(CC)CC
InChi:	InChI=1S/C38H63N8O20P3/c1-5-43(6-2)33(51)16-13-31(49)40-20-10-22-45(23-11-21-41-32(50)14-17-34(52)44(7-3)8-4)35(53)18-15-30(48)39-19-9-12-27-25-46(38(55)42-37(27)54)36-24-28(47)29(64-36)26-63-68(59,60)66-69(61,62)65-67(56,57)58/h25,28-29,36,47H,5-8,10-11,13-24,26H2,1-4H3,(H,39,48)(H,40,49)(H,41,50)(H,59,60)(H,61,62)(H,42,54,55)(H2,56,57,58)/t28-,29+,36+/m0/s1
Definition date:	2010-09-20
Last modified:	2011-06-04
Identifier:	2'-deoxy-5-[12-(3-{[4-(diethylamino)-4-oxobutanoyl]amino}propyl)-3-ethyl-4,7,13,16-tetraoxo-3,8,12,17-tetraazaicos-19-yn-20-yl]uridine 5'-(tetrahydrogen triphosphate)

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