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CGK

CGK
Name:	3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
Formula:	C19 H27 N5 O16 P2 S
SMILES:	O=C(O)CCC1(OC2C(O)C(OC2S1)COP(=O)(O)OP(=O)(OCC5OC(n3c4ncnc(N)c4nc3)C(O)C5O)O)O
InChi:	InChI=1S/C19H27N5O16P2S/c20-15-10-16(22-5-21-15)24(6-23-10)17-13(29)11(27)7(37-17)3-35-41(31,32)40-42(33,34)36-4-8-12(28)14-18(38-8)43-19(30,39-14)2-1-9(25)26/h5-8,11-14,17-18,27-30H,1-4H2,(H,25,26)(H,31,32)(H,33,34)(H2,20,21,22)/t7-,8-,11-,12-,13-,14-,17-,18-,19-/m1/s1
Definition date:	2012-06-11
Last modified:	2012-06-15
Identifier:	3-[(2R,3aR,5R,6R,6aR)-5-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-2,6-dihydroxytetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid (non-preferred name)

C6G

C6G
Name:	6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine
Formula:	C12 H16 N5 O9 P
SMILES:	O=C(O)COc3nc(nc1c3ncn1C2OC(C(O)C2)COP(=O)(O)O)N
InChi:	InChI=1S/C12H16N5O9P/c13-12-15-10-9(11(16-12)24-3-8(19)20)14-4-17(10)7-1-5(18)6(26-7)2-25-27(21,22)23/h4-7,18H,1-3H2,(H,19,20)(H2,13,15,16)(H2,21,22,23)/t5-,6+,7+/m0/s1
Definition date:	2012-04-28
Last modified:	2012-06-15
Identifier:	6-(carboxymethoxy)-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purin-2-amine

6PO

6PO
Name:	9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine
Formula:	C13 H20 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCC)N)CC3O
InChi:	InChI=1S/C13H20N5O7P/c1-2-3-23-12-10-11(16-13(14)17-12)18(6-15-10)9-4-7(19)8(25-9)5-24-26(20,21)22/h6-9,19H,2-5H2,1H3,(H2,14,16,17)(H2,20,21,22)/t7-,8+,9+/m0/s1
Definition date:	2012-04-27
Last modified:	2012-06-15
Identifier:	9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-propoxy-9H-purin-2-amine

EHG

EHG
Name:	9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine
Formula:	C12 H18 N5 O8 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c2nc(nc1OCCO)N)CC3O
InChi:	InChI=1S/C12H18N5O8P/c13-12-15-10-9(11(16-12)23-2-1-18)14-5-17(10)8-3-6(19)7(25-8)4-24-26(20,21)22/h5-8,18-19H,1-4H2,(H2,13,15,16)(H2,20,21,22)/t6-,7+,8+/m0/s1
Definition date:	2012-04-27
Last modified:	2012-06-15
Identifier:	9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-(2-hydroxyethoxy)-9H-purin-2-amine

CSM

CSM
Name:	1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione
Formula:	C12 H17 N2 O10 P
SMILES:	O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2COC)C3O
InChi:	InChI=1S/C12H17N2O10P/c1-21-4-6-12(5-22-25(18,19)20)9(16)8(23-6)10(24-12)14-3-2-7(15)13-11(14)17/h2-3,6,8-10,16H,4-5H2,1H3,(H,13,15,17)(H2,18,19,20)/t6-,8+,9-,10+,12-/m0/s1
Definition date:	2012-01-11
Last modified:	2012-06-15
Identifier:	1-{2,5-anhydro-6-O-methyl-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione

E1S

E1S
Name:	N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine
Formula:	C19 H22 N2 O4 S
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)CCc2ccc(c1sc(cc1)C)cc2
InChi:	InChI=1S/C19H22N2O4S/c1-12-2-9-16(26-12)14-6-3-13(4-7-14)5-10-17(22)21-15(19(20)25)8-11-18(23)24/h2-4,6-7,9,15H,5,8,10-11H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t15-/m0/s1
Definition date:	2011-09-30
Last modified:	2012-06-15
Identifier:	N~2~-{3-[4-(5-methylthiophen-2-yl)phenyl]propanoyl}-L-alpha-glutamine

E37

E37
Name:	N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine
Formula:	C22 H20 N2 O4 S
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)c3ccc(c2scc(c1ccccc1)c2)cc3
InChi:	InChI=1S/C22H20N2O4S/c23-21(27)18(10-11-20(25)26)24-22(28)16-8-6-15(7-9-16)19-12-17(13-29-19)14-4-2-1-3-5-14/h1-9,12-13,18H,10-11H2,(H2,23,27)(H,24,28)(H,25,26)/t18-/m0/s1
Definition date:	2012-05-04
Last modified:	2012-06-15
Identifier:	N~2~-[4-(4-phenylthiophen-2-yl)benzoyl]-L-alpha-glutamine

E3P

E3P
Name:	N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine
Formula:	C26 H26 N2 O4
SMILES:	O=C(O)CCC(C(=O)N)NC(=O)CCc1ccc(cc1)c3ccc(c2ccccc2)cc3
InChi:	InChI=1S/C26H26N2O4/c27-26(32)23(15-17-25(30)31)28-24(29)16-8-18-6-9-20(10-7-18)22-13-11-21(12-14-22)19-4-2-1-3-5-19/h1-7,9-14,23H,8,15-17H2,(H2,27,32)(H,28,29)(H,30,31)/t23-/m0/s1
Definition date:	2011-09-30
Last modified:	2012-06-15
Identifier:	N~2~-[3-(1,1':4',1''-terphenyl-4-yl)propanoyl]-L-alpha-glutamine

GC3

GC3
Name:	(3AR,5R,6S,7R,7AR)-2,5-BIS(HYDROXYMETHYL)-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]OXAZOLE-6,7-DIOL
Formula:	C8 H13 N O6
SMILES:	N1=C(OC2OC(C(O)C(O)C12)CO)CO
InChi:	InChI=1S/C8H13NO6/c10-1-3-6(12)7(13)5-8(14-3)15-4(2-11)9-5/h3,5-8,10-13H,1-2H2/t3-,5-,6-,7-,8-/m1/s1
Definition date:	2010-11-02
Last modified:	2012-06-15
Identifier:	(3aR,5R,6S,7R,7aR)-2,5-bis(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole-6,7-diol

B01

B01
Name:	D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
Formula:	C20 H23 Cl N4 O2
SMILES:	O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1
Definition date:	2011-06-22
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide

B03

B03
Name:	D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide
Formula:	C20 H24 N4 O2
SMILES:	O=C(NCc1ncccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C20H24N4O2/c21-17(13-15-7-2-1-3-8-15)20(26)24-12-6-10-18(24)19(25)23-14-16-9-4-5-11-22-16/h1-5,7-9,11,17-18H,6,10,12-14,21H2,(H,23,25)/t17-,18+/m1/s1
Definition date:	2011-06-22
Last modified:	2012-06-15
Identifier:	D-phenylalanyl-N-(pyridin-2-ylmethyl)-L-prolinamide

SBG

SBG
Name:	O-[(S)-HYDROXY(METHYL)PHOSPHORYL]-L-SERINE
Formula:	C4 H10 N O5 P
SMILES:	O=P(OCC(C(=O)O)N)(O)C
InChi:	InChI=1S/C4H10NO5P/c1-11(8,9)10-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)(H,8,9)/t3-/m0/s1
Definition date:	2007-02-13
Last modified:	2012-06-12
Identifier:	O-[(S)-hydroxy(methyl)phosphoryl]-L-serine

ZYM

ZYM
Name:	2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid
Formula:	C19 H19 N O5
SMILES:	O=C(O)C(=O)CC(=O)NCCCc2cc(Oc1ccccc1)ccc2
InChi:	InChI=1S/C19H19NO5/c21-17(19(23)24)13-18(22)20-11-5-7-14-6-4-10-16(12-14)25-15-8-2-1-3-9-15/h1-4,6,8-10,12H,5,7,11,13H2,(H,20,22)(H,23,24)
Definition date:	2010-10-21
Last modified:	2012-06-08
Identifier:	2,4-dioxo-4-{[3-(3-phenoxyphenyl)propyl]amino}butanoic acid

OFT

OFT
Name:	(3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide
Formula:	C20 H20 N4 O4 S
SMILES:	O=S(=O)(c1cc2c(cc1)NC(=O)C/2=C4C(=NO)c3ccccc3N4)N(CC)CC
InChi:	InChI=1S/C20H20N4O4S/c1-3-24(4-2)29(27,28)12-9-10-16-14(11-12)17(20(25)22-16)19-18(23-26)13-7-5-6-8-15(13)21-19/h5-11,21,26H,3-4H2,1-2H3,(H,22,25)/b19-17-,23-18+
Definition date:	2011-06-13
Last modified:	2012-06-08
Identifier:	(3Z)-N,N-diethyl-3-[(3E)-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-ylidene]-2-oxo-2,3-dihydro-1H-indole-5-sulfonamide

0GA

0GA
Name:	3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid
Formula:	C11 H10 O6
SMILES:	O=C(O)c1cccc(O/C(C(=O)O)=CC)c1O
InChi:	InChI=1S/C11H10O6/c1-2-7(11(15)16)17-8-5-3-4-6(9(8)12)10(13)14/h2-5,12H,1H3,(H,13,14)(H,15,16)/b7-2-
Definition date:	2012-01-09
Last modified:	2012-06-08
Identifier:	3-{[(1Z)-1-carboxyprop-1-en-1-yl]oxy}-2-hydroxybenzoic acid

0OH

0OH
Name:	North-methanocarba-2'-deoxyadenosine triphosphate
Formula:	C12 H18 N5 O11 P3
SMILES:	Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34
InChi:	InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(18)12(2-6(7)12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7+,8+,12+/m1/s1
Definition date:	2012-04-03
Last modified:	2012-06-08
Identifier:	[[(1S,2S,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-bicyclo[3.1.0]hexanyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

0OJ

0OJ
Name:	South-methanocarba-2'-deoxyadenosine triphosphate
Formula:	C12 H18 N5 O11 P3
SMILES:	Nc1ncnc2n(cnc12)[C]34C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3C4
InChi:	InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)12-1-7(12)6(8(18)2-12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7-,8-,12-/m0/s1
Definition date:	2012-04-03
Last modified:	2012-06-08
Identifier:	[[(1S,2R,3S,5S)-5-(6-aminopurin-9-yl)-3-oxidanyl-2-bicyclo[3.1.0]hexanyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

0RR

0RR
Name:	3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
Formula:	C21 H13 Cl3 N2 O4 S2
SMILES:	S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl
InChi:	InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-
Definition date:	2012-05-07
Last modified:	2012-06-08
Identifier:	3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid

5C1

5C1
Name:	5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide
Formula:	C10 H7 Cl N2 O3
SMILES:	O=C(c1ncc(o1)c2c(Cl)cccc2)NO
InChi:	InChI=1S/C10H7ClN2O3/c11-7-4-2-1-3-6(7)8-5-12-10(16-8)9(14)13-15/h1-5,15H,(H,13,14)
Definition date:	2011-11-10
Last modified:	2012-06-08
Identifier:	5-(2-chlorophenyl)-N-hydroxy-1,3-oxazole-2-carboxamide

3UB

3UB
Name:	propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate
Formula:	C13 H20 N O5 P
SMILES:	O=P(OC(C)C)(O)C(NC(=O)OCc1ccccc1)C
InChi:	InChI=1S/C13H20NO5P/c1-10(2)19-20(16,17)11(3)14-13(15)18-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,14,15)(H,16,17)/t11-/m1/s1
Definition date:	2011-10-31
Last modified:	2012-06-08
Identifier:	propan-2-yl hydrogen (S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}ethyl]phosphonate

BP0

BP0
Name:	5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)
Formula:	C8 H12 N6 S3
SMILES:	S(CCc1nnc(s1)N)CCc2nnc(s2)N
InChi:	InChI=1S/C8H12N6S3/c9-7-13-11-5(16-7)1-3-15-4-2-6-12-14-8(10)17-6/h1-4H2,(H2,9,13)(H2,10,14)
Definition date:	2012-04-25
Last modified:	2012-06-08
Identifier:	5,5'-(sulfanediyldiethane-2,1-diyl)bis(1,3,4-thiadiazol-2-amine)

BP8

BP8
Name:	5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)
Formula:	C9 H14 N6 S2
SMILES:	n1nc(sc1CCCCCc2nnc(s2)N)N
InChi:	InChI=1S/C9H14N6S2/c10-8-14-12-6(16-8)4-2-1-3-5-7-13-15-9(11)17-7/h1-5H2,(H2,10,14)(H2,11,15)
Definition date:	2012-05-07
Last modified:	2012-06-08
Identifier:	5,5'-pentane-1,5-diylbis(1,3,4-thiadiazol-2-amine)

BP9

BP9
Name:	5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)
Formula:	C8 H12 N6 S2
SMILES:	n1nc(sc1CCCCc2nnc(s2)N)N
InChi:	InChI=1S/C8H12N6S2/c9-7-13-11-5(15-7)3-1-2-4-6-12-14-8(10)16-6/h1-4H2,(H2,9,13)(H2,10,14)
Definition date:	2012-05-07
Last modified:	2012-06-08
Identifier:	5,5'-butane-1,4-diylbis(1,3,4-thiadiazol-2-amine)

FHG

FHG
Name:	2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
Formula:	C11 H17 F N5 O12 P3
SMILES:	O=P(O)(O)C(F)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C11H17FN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10-/m0/s1
Definition date:	2012-02-10
Last modified:	2012-06-08
Identifier:	2'-deoxy-5'-O-[(R)-{[(R)-[(S)-fluoro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine

GRC

GRC
Name:	5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine
Formula:	C11 H17 Cl N5 O12 P3
SMILES:	O=P(O)(O)C(Cl)P(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C11H17ClN5O12P3/c12-10(30(20,21)22)31(23,24)29-32(25,26)27-2-5-4(18)1-6(28-5)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,1-2H2,(H,23,24)(H,25,26)(H2,20,21,22)(H3,13,15,16,19)/t4-,5+,6+,10+/m0/s1
Definition date:	2012-06-06
Last modified:	2012-06-08
Identifier:	5'-O-[(R)-{[(R)-[(R)-chloro(phosphono)methyl](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-2'-deoxyguanosine

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