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P54

P54
Name:	8-[(2,4-dimethylphenyl)sulfanyl]-3-pent-4-yn-1-yl-3H-purin-6-amine
Formula:	C18 H19 N5 S
SMILES:	N1=C3C(N=C1Sc2ccc(cc2C)C)=C(N=CN3CCCC#C)N
InChi:	InChI=1S/C18H19N5S/c1-4-5-6-9-23-11-20-16(19)15-17(23)22-18(21-15)24-14-8-7-12(2)10-13(14)3/h1,7-8,10-11H,5-6,9,19H2,2-3H3
Definition date:	2010-07-22
Last modified:	2011-09-30
Identifier:	8-[(2,4-dimethylphenyl)sulfanyl]-3-(pent-4-yn-1-yl)-3H-purin-6-amine

VET

VET
Name:	[(1R,2S,4R)-2-HYDROXY-4-[(5R)-5-HYDROXY-5-METHYL-2,4-DIOXO-IMIDAZOLIDIN-1-YL]CYCLOPENTYL]METHYL DIHYDROGEN PHOSPHATE
Formula:	C10 H17 N2 O8 P
SMILES:	C[C]1(O)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)C2)C(=O)NC1=O
InChi:	InChI=1S/C10H17N2O8P/c1-10(16)8(14)11-9(15)12(10)6-2-5(7(13)3-6)4-20-21(17,18)19/h5-7,13,16H,2-4H2,1H3,(H,11,14,15)(H2,17,18,19)/t5-,6-,7+,10-/m1/s1
Definition date:	2010-11-25
Last modified:	2011-09-30
Identifier:	[(1R,2S,4R)-2-hydroxy-4-[(5R)-5-hydroxy-5-methyl-2,4-dioxo-imidazolidin-1-yl]cyclopentyl]methyl dihydrogen phosphate

3T4

3T4
Name:	{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid
Formula:	C17 H12 Cl N3 O6
SMILES:	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2
InChi:	InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)
Definition date:	2011-08-03
Last modified:	2011-09-30
Identifier:	{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid

EIM

EIM
Name:	(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-3-methoxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
Formula:	C28 H46 O4
SMILES:	OC3C(=C)/C(=CC=C1/CCCC2(C(CC(OC)C12)C(C)CCCC(O)(C)C)C)CC(O)C3
InChi:	InChI=1S/C28H46O4/c1-18(9-7-13-27(3,4)31)23-17-25(32-6)26-20(10-8-14-28(23,26)5)11-12-21-15-22(29)16-24(30)19(21)2/h11-12,18,22-26,29-31H,2,7-10,13-17H2,1,3-6H3/b20-11+,21-12-/t18-,22-,23-,24+,25+,26-,28-/m1/s1
Definition date:	2011-04-07
Last modified:	2011-09-30
Identifier:	(1S,3R,5Z,7E,14beta,15alpha,17alpha)-15-methoxy-9,10-secocholesta-5,7,10-triene-1,3,25-triol

8CX

8CX
Name:	6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C21 H28 F2 N4 O
SMILES:	Fc1cccc(c1)C(F)CNCCOC2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C21H28F2N4O/c1-14-7-18(27-21(24)8-14)10-16-11-26-13-20(16)28-6-5-25-12-19(23)15-3-2-4-17(22)9-15/h2-4,7-9,16,19-20,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19+,20+/m1/s1
Definition date:	2010-11-30
Last modified:	2011-09-30
Identifier:	6-{[(3R,4R)-4-(2-{[(2R)-2-fluoro-2-(3-fluorophenyl)ethyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

EEG

EEG
Name:	N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamyl-amide
Formula:	C29 H31 N3 O7 S
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)O
InChi:	InChI=1S/C29H31N3O7S/c30-28(38)22(11-14-26(34)35)32-29(39)23(12-15-27(36)37)31-25(33)13-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,38)(H,31,33)(H,32,39)(H,34,35)(H,36,37)/t22-,23-/m0/s1
Definition date:	2010-03-18
Last modified:	2011-09-29
Identifier:	N-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamyl-L-alpha-glutamine

TZO

TZO
Name:	1,3-THIAZOLE-4-CARBOXYLIC ACID
Formula:	C4 H3 N O2 S
SMILES:	O=C(O)c1ncsc1
InChi:	InChI=1S/C4H3NO2S/c6-4(7)3-1-8-2-5-3/h1-2H,(H,6,7)
Definition date:	2000-11-02
Last modified:	2011-09-28
Identifier:	1,3-thiazole-4-carboxylic acid

MEB

MEB
Name:	2-methylprop-1-ene
Formula:	C4 H8
SMILES:	C=C(C)C
InChi:	InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3
Definition date:	1999-07-08
Last modified:	2011-09-28
Identifier:	2-methylprop-1-ene

EGG

EGG
Name:	(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate
Formula:	C22 H18 O11
SMILES:	O=C(OC2Cc3c(OC2c1cc(O)c(O)c(O)c1)cc(O)cc3O)c4cc(O)c(O)c(O)c4
InChi:	InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Synonyms:	epigallocatechin 3-gallate
Definition date:	2009-03-24
Last modified:	2011-09-27
Identifier:	(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate

MFM

MFM
Name:	(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
Formula:	C17 H12 Cl N O4 S2
SMILES:	S=C1S/C(C(=O)N1CCC(=O)O)=C/c3oc(c2ccc(Cl)cc2)cc3
InChi:	InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
Definition date:	2005-06-15
Last modified:	2011-09-26
Identifier:	3-[(5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid

NDV

NDV
Name:	(2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C16 H21 N3 O4 S
SMILES:	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
InChi:	InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12+,14+/m1/s1
Definition date:	2010-10-07
Last modified:	2011-09-23
Identifier:	(2S,4S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

OAE

OAE
Name:	(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
Formula:	C16 H21 N3 O5 S
SMILES:	O=C(NC(C(=O)O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)N
InChi:	InChI=1S/C16H21N3O5S/c1-16(2)11(15(23)24)19-13(25-16)10(14(21)22)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,13,19H,17H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t9-,10+,11+,13+/m1/s1
Definition date:	2011-04-01
Last modified:	2011-09-23
Identifier:	(2S,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

TPT

TPT
Name:	2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
Formula:	C15 H11 Cl N3 Pt
SMILES:	Cl[Pt+]35n1ccccc1c4cccc(c2ccccn23)n45
InChi:	InChI=1S/C15H11N3.ClH.Pt/c1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13
Definition date:	1999-10-07
Last modified:	2011-09-23
Identifier:	chloro(2,2':6',2''-terpyridine-kappa~3~N~1~,N~1'~,N~1''~)platinum(1+)

84A

84A
Name:	p-(5-ferrocenyl-1H-1,2,3-triazol-1-yl)benzenesulfonamide
Formula:	C18 H8 Fe N4 O2 S
SMILES:	O=S(=O)(c1ccc(cc1)n2nncc2C3%11C%13=C%12C5=C34)N
InChi:	InChI=1S/C13H7N4O2S.C5H.Fe/c14-20(18,19)12-7-5-11(6-8-12)17-13(9-15-16-17)10-3-1-2-4-10
Definition date:	2010-11-01
Last modified:	2011-09-23
Identifier:	[(1,2,3,4,5-eta)-cyclopentadienyl]{(1,2,3,4,5-eta)-[1-(4-sulfamoylphenyl)-1H-1,2,3-triazol-5-yl]cyclopentadienyl}iron

9Y9

9Y9
Name:	tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
Formula:	C25 H33 F N2 O5 S
SMILES:	O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2c(ccc(F)c2)S3(=O)=O)C
InChi:	InChI=1S/C25H33FN2O5S/c1-17-12-19-14-20(26)10-11-23(19)34(31,32)28(15-17)16-22(29)21(13-18-8-6-5-7-9-18)27-24(30)33-25(2,3)4/h5-11,14,17,21-22,29H,12-13,15-16H2,1-4H3,(H,27,30)/t17-,21-,22+/m0/s1
Definition date:	2011-08-24
Last modified:	2011-09-23
Identifier:	tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate

4SB

4SB
Name:	(2R)-4-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide
Formula:	C17 H18 Br N3 O2
SMILES:	Brc2cc(/C=N/NC(=O)C(c1ccccc1)CCN)ccc2O
InChi:	InChI=1S/C17H18BrN3O2/c18-15-10-12(6-7-16(15)22)11-20-21-17(23)14(8-9-19)13-4-2-1-3-5-13/h1-7,10-11,14,22H,8-9,19H2,(H,21,23)/b20-11+/t14-/m1/s1
Definition date:	2010-10-01
Last modified:	2011-09-23
Identifier:	(2R)-4-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylbutanehydrazide

BTJ

BTJ
Name:	N-[(2-{2-[(N-{(2S,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide
Formula:	C54 H67 N7 O11
SMILES:	O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc2ccc(OCc1ccccc1)cc2)C)Cc4ccc(C(=O)c3ccccc3)cc4)CCCCNC(=O)CCCC#C
InChi:	InChI=1S/C54H67N7O11/c1-3-4-7-19-47(62)57-28-13-12-18-45(51(56)66)61-53(68)46(34-39-20-24-42(25-21-39)49(64)41-16-10-6-11-17-41)60-48(63)36-71-32-31-70-30-29-58-52(67)37(2)59-54(69)50(65)44(55)33-38-22-26-43(27-23-38)72-35-40-14-8-5-9-15-40/h1,5-6,8-11,14-17,20-27,37,44-46,50,65H,4,7,12-13,18-19,28-36,55H2,2H3,(H2,56,66)(H,57,62)(H,58,67)(H,59,69)(H,60,63)(H,61,68)/t37-,44+,45?,46+,50+/m0/s1
Definition date:	2011-08-29
Last modified:	2011-09-23
Identifier:	N-[(2-{2-[(N-{(2R,3R)-3-amino-4-[4-(benzyloxy)phenyl]-2-hydroxybutanoyl}-L-alanyl)amino]ethoxy}ethoxy)acetyl]-4-benzoyl-L-phenylalanyl-N~6~-hex-5-ynoyllysinamide

DGZ

DGZ
Name:	N-((2R,3S,6S,18S,21S)-2-amino-18-(4-benzoylbenzyl)-21-carbamoyl-3-hydroxy-6-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-1-phenyl-11,14-dioxa-5,8,17,20-tetraazapentacosan-25-yl)hex-5-ynamide
Formula:	C57 H67 N7 O10
SMILES:	O=C(N)C(NC(=O)C(NC(=O)COCCOCCNC(=O)C(NC(=O)C(O)C(N)Cc1ccccc1)Cc3cc2ccccc2cc3)Cc4ccc(cc4)C(=O)c5ccccc5)CCCCNC(=O)CCCC#C
InChi:	InChI=1S/C57H67N7O10/c1-2-3-6-22-50(65)60-29-14-13-21-47(54(59)69)63-56(71)49(36-40-23-27-44(28-24-40)52(67)43-18-9-5-10-19-43)62-51(66)38-74-33-32-73-31-30-61-55(70)48(37-41-25-26-42-17-11-12-20-45(42)34-41)64-57(72)53(68)46(58)35-39-15-7-4-8-16-39/h1,4-5,7-12,15-20,23-28,34,46-49,53,68H,3,6,13-14,21-22,29-33,35-38,58H2,(H2,59,69)(H,60,65)(H,61,70)(H,62,66)(H,63,71)(H,64,72)/t46-,47+,48+,49+,53+/m1/s1
Definition date:	2011-08-29
Last modified:	2011-09-23
Identifier:	(2S,5S,17S,20S,21R)-21-amino-5-(4-benzoylbenzyl)-2-[4-(hex-5-ynoylamino)butyl]-20-hydroxy-17-(naphthalen-2-ylmethyl)-4,7,16,19-tetraoxo-22-phenyl-9,12-dioxa-3,6,15,18-tetraazadocosan-1-amide (non-preferred name)

SMA

SMA
Name:	STIGMATELLIN A
Formula:	C30 H42 O7
SMILES:	CO[CH](C=CC=CC(C)=CC)[CH](C)[CH](OC)[CH](C)CCC1=C(C)C(=O)c2c(OC)cc(OC)c(O)c2O1
InChi:	InChI=1S/C30H42O7/c1-10-18(2)13-11-12-14-22(33-6)21(5)29(36-9)19(3)15-16-23-20(4)27(31)26-24(34-7)17-25(35-8)28(32)30(26)37-23/h10-14,17,19,21-22,29,32H,15-16H2,1-9H3/b13-11+,14-12?,18-10+/t19-,21+,22-,29-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-09-20
Identifier:	2-[(3S,4S,5S,6S,9E,11E)-4,6-dimethoxy-3,5,11-trimethyl-trideca-7,9,11-trienyl]-5,7-dimethoxy-3-methyl-8-oxidanyl-chromen-4-one

034

034
Name:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:	C28 H22 Cl2 N2 O4
SMILES:	O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi:	InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
Definition date:	2011-05-10
Last modified:	2011-09-16
Identifier:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid

RSG

RSG
Name:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol
Formula:	C6 H10 O3
SMILES:	OC1COC2OCCC12
InChi:	InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m1/s1
Definition date:	2011-05-04
Last modified:	2011-09-16
Identifier:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol

MEX

MEX
Name:	1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C13 H10 N2 O3
SMILES:	O=C2Nc1ccccc1N2c3ccc(O)cc3O
InChi:	InChI=1S/C13H10N2O3/c16-8-5-6-11(12(17)7-8)15-10-4-2-1-3-9(10)14-13(15)18/h1-7,16-17H,(H,14,18)
Definition date:	2010-09-20
Last modified:	2011-09-16
Identifier:	1-(2,4-dihydroxyphenyl)-1,3-dihydro-2H-benzimidazol-2-one

MEY

MEY
Name:	N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide
Formula:	C24 H18 Cl N3 O5 S
SMILES:	O=S(=O)(c2c1ccccc1ccc2)NCc3cc4c(cc3)N(C(=O)N4)c5cc(Cl)c(O)cc5O
InChi:	InChI=1S/C24H18ClN3O5S/c25-17-11-20(22(30)12-21(17)29)28-19-9-8-14(10-18(19)27-24(28)31)13-26-34(32,33)23-7-3-5-15-4-1-2-6-16(15)23/h1-12,26,29-30H,13H2,(H,27,31)
Definition date:	2010-09-21
Last modified:	2011-09-16
Identifier:	N-{[1-(5-chloro-2,4-dihydroxyphenyl)-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]methyl}naphthalene-1-sulfonamide

6A1

6A1
Name:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
Formula:	C19 H25 N4 O3
SMILES:	n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
InChi:	InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1
Definition date:	2011-08-19
Last modified:	2011-09-16
Identifier:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

3QU

3QU
Name:	4-(4-nitrobenzyl)pyridine
Formula:	C12 H10 N2 O2
SMILES:	[O-][N+](=O)c1ccc(cc1)Cc2ccncc2
InChi:	InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
Definition date:	2011-02-25
Last modified:	2011-09-16
Identifier:	4-(4-nitrobenzyl)pyridine

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223532

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