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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

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

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

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

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

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

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

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

0Q5

0Q5
Name:	4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide
Formula:	C36 H44 N4 O5 S Si
SMILES:	O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C
InChi:	InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42)
Definition date:	2012-04-09
Last modified:	2012-06-01
Identifier:	4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide

0QA

0QA
Name:	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one
Formula:	C10 H13 N3 O2
SMILES:	O=C(c1cccnc1)CCCN(N=O)C
InChi:	InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
Definition date:	2012-04-11
Last modified:	2012-06-01
Identifier:	4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

0S7

0S7
Name:	5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine
Formula:	C15 H16 Br N7
SMILES:	Brc1c(nc(nc1)NCCc2cccnc2)Nc3cc(nn3)C
InChi:	InChI=1S/C15H16BrN7/c1-10-7-13(23-22-10)20-14-12(16)9-19-15(21-14)18-6-4-11-3-2-5-17-8-11/h2-3,5,7-9H,4,6H2,1H3,(H3,18,19,20,21,22,23)
Definition date:	2012-05-17
Last modified:	2012-06-01
Identifier:	5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine

0S8

0S8
Name:	5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine
Formula:	C16 H20 Br N7 O2
SMILES:	Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCCOC
InChi:	InChI=1S/C16H20BrN7O2/c1-10-6-12(26-24-10)8-18-16-19-9-13(17)15(21-16)20-14-7-11(22-23-14)4-3-5-25-2/h6-7,9H,3-5,8H2,1-2H3,(H3,18,19,20,21,22,23)
Definition date:	2012-05-17
Last modified:	2012-06-01
Identifier:	5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine

0S9

0S9
Name:	5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine
Formula:	C20 H20 Br N7 O
SMILES:	Brc1c(nc(nc1)NCc2onc(c2)C)Nc3cc(nn3)CCc4ccccc4
InChi:	InChI=1S/C20H20BrN7O/c1-13-9-16(29-28-13)11-22-20-23-12-17(21)19(25-20)24-18-10-15(26-27-18)8-7-14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H3,22,23,24,25,26,27)
Definition date:	2012-05-17
Last modified:	2012-06-01
Identifier:	5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine

77F

77F
Name:	N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide
Formula:	C31 H38 N2 O6 S
SMILES:	O=C(c1cccc(O)c1)NC(Cc2ccccc2)C(O)CN(S(=O)(=O)c3ccc(OC)cc3)CC4CCCCC4
InChi:	InChI=1S/C31H38N2O6S/c1-39-27-15-17-28(18-16-27)40(37,38)33(21-24-11-6-3-7-12-24)22-30(35)29(19-23-9-4-2-5-10-23)32-31(36)25-13-8-14-26(34)20-25/h2,4-5,8-10,13-18,20,24,29-30,34-35H,3,6-7,11-12,19,21-22H2,1H3,(H,32,36)/t29-,30+/m0/s1
Definition date:	2011-06-06
Last modified:	2012-06-01
Identifier:	N-[(2S,3R)-4-{(cyclohexylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxybenzamide

K83

K83
Name:	3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide
Formula:	C28 H34 N2 O6 S
SMILES:	O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)c1cccc(O)c1)Cc2ccccc2)c3ccc(OC)cc3
InChi:	InChI=1S/C28H34N2O6S/c1-20(2)18-30(37(34,35)25-14-12-24(36-3)13-15-25)19-27(32)26(16-21-8-5-4-6-9-21)29-28(33)22-10-7-11-23(31)17-22/h4-15,17,20,26-27,31-32H,16,18-19H2,1-3H3,(H,29,33)/t26-,27+/m0/s1
Definition date:	2011-06-06
Last modified:	2012-06-01
Identifier:	3-hydroxy-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]benzamide

M0T

M0T
Name:	1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide
Formula:	C25 H23 Cl2 N3 O
SMILES:	Clc1ccc(cc1Cl)Cn2c3ccc(cc3nc2C)C(=O)NC(c4ccccc4)CC
InChi:	InChI=1S/C25H23Cl2N3O/c1-3-22(18-7-5-4-6-8-18)29-25(31)19-10-12-24-23(14-19)28-16(2)30(24)15-17-9-11-20(26)21(27)13-17/h4-14,22H,3,15H2,1-2H3,(H,29,31)/t22-/m1/s1
Definition date:	2010-05-14
Last modified:	2012-06-01
Identifier:	1-(3,4-dichlorobenzyl)-2-methyl-N-[(1R)-1-phenylpropyl]-1H-benzimidazole-5-carboxamide

55A

55A
Name:	N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide
Formula:	C30 H42 N4 O5 S2
SMILES:	O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)CC(C)C)C
InChi:	InChI=1S/C30H42N4O5S2/c1-6-21(4)17-34(41(38,39)24-12-13-25-29(16-24)40-19-31-25)18-28(36)26(15-23-10-8-7-9-11-23)33-30(37)27(14-20(2)3)32-22(5)35/h7-13,16,19-21,26-28,36H,6,14-15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t21-,26-,27-,28+/m0/s1
Definition date:	2011-06-06
Last modified:	2012-06-01
Identifier:	N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-leucinamide

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