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IR4

IR4
Name:	1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone
Formula:	C19 H19 N3 O2
SMILES:	O=C(c2cc(c1ncccc1)c3cc(ccn23)N4CCOCC4)C
InChi:	InChI=1S/C19H19N3O2/c1-14(23)18-13-16(17-4-2-3-6-20-17)19-12-15(5-7-22(18)19)21-8-10-24-11-9-21/h2-7,12-13H,8-11H2,1H3
Definition date:	2013-01-16
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	1-[7-(morpholin-4-yl)-1-(pyridin-2-yl)indolizin-3-yl]ethanone

IR5

IR5
Name:	1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Formula:	C23 H19 N O3
SMILES:	O=C(c2cc(c3cc(Oc1ccccc1)ccn23)c4ccccc4CO)C
InChi:	InChI=1S/C23H19NO3/c1-16(26)22-14-21(20-10-6-5-7-17(20)15-25)23-13-19(11-12-24(22)23)27-18-8-3-2-4-9-18/h2-14,25H,15H2,1H3
Definition date:	2013-01-16
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	1-{1-[2-(hydroxymethyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

IR6

IR6
Name:	1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone
Formula:	C23 H19 N O4 S
SMILES:	O=S(=O)(c4ccccc4c1cc(C(=O)C)n3c1cc(Oc2ccccc2)cc3)C
InChi:	InChI=1S/C23H19NO4S/c1-16(25)21-15-20(19-10-6-7-11-23(19)29(2,26)27)22-14-18(12-13-24(21)22)28-17-8-4-3-5-9-17/h3-15H,1-2H3
Definition date:	2013-01-16
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	1-{1-[2-(methylsulfonyl)phenyl]-7-phenoxyindolizin-3-yl}ethanone

IUG

IUG
Name:	1-(2-NITROPHENYL)ETHYL UDP-GALACTOSE
Formula:	C22 H30 N3 O19 P2
SMILES:	O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)COP(=O)(OP(=O)(OC3OC(C(O)C(O)C3O)COCc4ccccc4N(=O)O)O)O
InChi:	InChI=1S/C22H31N3O19P2/c26-14-5-6-24(22(32)23-14)20-18(30)16(28)13(41-20)9-40-45(35,36)44-46(37,38)43-21-19(31)17(29)15(27)12(42-21)8-39-7-10-3-1-2-4-11(10)25(33)34/h1-6,12-13,15-21,25,27-31H,7-9H2,(H,33,34)(H,35,36)(H,37,38)(H,23,26,32)/t12-,13-,15+,16-,17+,18-,19-,20-,21-/m1/s1
Definition date:	2012-12-17
Last modified:	2013-01-18
Release date:	2013-01-18
Identifier:	[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[({2-[hydroxy(oxido)-lambda~5~-azanyl]benzyl}oxy)methyl]tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

DGC

DGC
Name:	4-DEOXY-ALPHA-L-THREO-HEX-4-ENOPYRANURONIC ACID
Formula:	C6 H8 O6
SMILES:	O=C(O)C=1OC(O)C(O)C(O)C=1
InChi:	InChI=1S/C6H8O6/c7-2-1-3(5(9)10)12-6(11)4(2)8/h1-2,4,6-8,11H,(H,9,10)/t2-,4+,6+/m0/s1
Definition date:	2003-07-11
Last modified:	2013-01-15
Identifier:	4-deoxy-alpha-L-threo-hex-4-enopyranuronic acid

W2P

W2P
Name:	N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide
Formula:	C27 H28 Cl F3 N6 O2
SMILES:	FC(F)(F)c4cc(Oc1ccc(cc1Cl)Nc2ncnc3c2n(cc3)CCNC(=O)CCCN(C)C)ccc4
InChi:	InChI=1S/C27H28ClF3N6O2/c1-36(2)12-4-7-24(38)32-11-14-37-13-10-22-25(37)26(34-17-33-22)35-19-8-9-23(21(28)16-19)39-20-6-3-5-18(15-20)27(29,30)31/h3,5-6,8-10,13,15-17H,4,7,11-12,14H2,1-2H3,(H,32,38)(H,33,34,35)
Definition date:	2012-12-06
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	N-{2-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]ethyl}-4-(dimethylamino)butanamide

W2R

W2R
Name:	1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea
Formula:	C29 H33 Cl N6 O4
SMILES:	O=C(NC1CCCCC1)Nc5cccc(Oc2ccc(cc2Cl)Nc3ncnc4c3n(cc4)CCOCCO)c5
InChi:	InChI=1S/C29H33ClN6O4/c30-24-18-22(33-28-27-25(31-19-32-28)11-12-36(27)13-15-39-16-14-37)9-10-26(24)40-23-8-4-7-21(17-23)35-29(38)34-20-5-2-1-3-6-20/h4,7-12,17-20,37H,1-3,5-6,13-16H2,(H,31,32,33)(H2,34,35,38)
Definition date:	2012-12-11
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	1-{3-[2-chloro-4-({5-[2-(2-hydroxyethoxy)ethyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl}amino)phenoxy]phenyl}-3-cyclohexylurea

X32

X32
Name:	N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine
Formula:	C24 H32 N3 O7 P
SMILES:	O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)Cc2ccccc2
InChi:	InChI=1S/C24H32N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h3-12,17,20-21H,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1
Definition date:	2012-01-18
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine

0EN

0EN
Name:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide
Formula:	C26 H31 N3 O3
SMILES:	O=C(N(c1ccc(cc1)C(C)(C)C)C(c2cccnc2)C(=O)NC(C)(C)C)c3occc3
InChi:	InChI=1S/C26H31N3O3/c1-25(2,3)19-11-13-20(14-12-19)29(24(31)21-10-8-16-32-21)22(18-9-7-15-27-17-18)23(30)28-26(4,5)6/h7-17,22H,1-6H3,(H,28,30)/t22-/m1/s1
Definition date:	2011-12-27
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide

0F1

0F1
Name:	3,6-dichloro-1-benzothiophene-2-carboxylic acid
Formula:	C9 H4 Cl2 O2 S
SMILES:	O=C(O)c2sc1cc(Cl)ccc1c2Cl
InChi:	InChI=1S/C9H4Cl2O2S/c10-4-1-2-5-6(3-4)14-8(7(5)11)9(12)13/h1-3H,(H,12,13)
Definition date:	2011-12-30
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	3,6-dichloro-1-benzothiophene-2-carboxylic acid

0M7

0M7
Name:	[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)
Formula:	C7 H19 N O6 P2
SMILES:	O=P(O)(O)C(CNCCCCC)P(=O)(O)O
InChi:	InChI=1S/C7H19NO6P2/c1-2-3-4-5-8-6-7(15(9,10)11)16(12,13)14/h7-8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)
Definition date:	2012-02-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	[2-(pentylamino)ethane-1,1-diyl]bis(phosphonic acid)

0M8

0M8
Name:	[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)
Formula:	C9 H23 N O6 P2
SMILES:	O=P(O)(O)C(CNCCCCCCC)P(=O)(O)O
InChi:	InChI=1S/C9H23NO6P2/c1-2-3-4-5-6-7-10-8-9(17(11,12)13)18(14,15)16/h9-10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)
Definition date:	2012-02-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	[2-(heptylamino)ethane-1,1-diyl]bis(phosphonic acid)

0M9

0M9
Name:	[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)
Formula:	C5 H15 N O6 P2
SMILES:	O=P(O)(O)C(CNCCC)P(=O)(O)O
InChi:	InChI=1S/C5H15NO6P2/c1-2-3-6-4-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)
Definition date:	2012-02-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	[2-(propylamino)ethane-1,1-diyl]bis(phosphonic acid)

0MQ

0MQ
Name:	[2-(cyclohexylamino)ethane-1,1-diyl]bisphosphonic acid
Formula:	C8 H19 N O6 P2
SMILES:	O[P](O)(=O)C(CNC1CCCCC1)[P](O)(O)=O
InChi:	InChI=1S/C8H19NO6P2/c10-16(11,12)8(17(13,14)15)6-9-7-4-2-1-3-5-7/h7-9H,1-6H2,(H2,10,11,12)(H2,13,14,15)
Definition date:	2012-03-02
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	[2-(cyclohexylamino)-1-phosphono-ethyl]phosphonic acid

0MW

0MW
Name:	[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)
Formula:	C8 H21 N O6 P2
SMILES:	O=P(O)(O)C(CNCCCCCC)P(=O)(O)O
InChi:	InChI=1S/C8H21NO6P2/c1-2-3-4-5-6-9-7-8(16(10,11)12)17(13,14)15/h8-9H,2-7H2,1H3,(H2,10,11,12)(H2,13,14,15)
Definition date:	2012-03-08
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	[2-(hexylamino)ethane-1,1-diyl]bis(phosphonic acid)

2XP

2XP
Name:	(2Z,4Z)-2-imino-6-oxohex-4-enoic acid
Formula:	C6 H7 N O3
SMILES:	O=C(O)C(=[N@H])C/C=CC=O
InChi:	InChI=1S/C6H7NO3/c7-5(6(9)10)3-1-2-4-8/h1-2,4,7H,3H2,(H,9,10)/b2-1-,7-5-
Definition date:	2012-05-23
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	(2Z,4Z)-2-imino-6-oxohex-4-enoic acid

19Q

19Q
Name:	2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C15 H20 N4 O2
SMILES:	O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
InChi:	InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m0/s1
Definition date:	2012-11-12
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	2-cyclopropyl-N-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

19R

19R
Name:	2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C15 H20 N4 O2
SMILES:	O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(O)(C)C
InChi:	InChI=1S/C15H20N4O2/c1-8(15(2,3)21)18-14(20)10-6-16-13-12(10)19-11(7-17-13)9-4-5-9/h6-9,21H,4-5H2,1-3H3,(H,16,17)(H,18,20)/t8-/m1/s1
Definition date:	2012-11-12
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	2-cyclopropyl-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

19S

19S
Name:	2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C18 H23 N5 O2
SMILES:	O=C(N1CCCCC1)C(NC(=O)c3c2nc(cnc2nc3)C4CC4)C
InChi:	InChI=1S/C18H23N5O2/c1-11(18(25)23-7-3-2-4-8-23)21-17(24)13-9-19-16-15(13)22-14(10-20-16)12-5-6-12/h9-12H,2-8H2,1H3,(H,19,20)(H,21,24)/t11-/m1/s1
Definition date:	2012-11-12
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	2-cyclopropyl-N-[(2R)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

1BT

1BT
Name:	(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile
Formula:	C23 H18 N8 S
SMILES:	N#CC=Cc1cc(c(c(c1)C)Nc3nc2c(ncn2)c(n3)Nc4cc5ncsc5cc4)C
InChi:	InChI=1S/C23H18N8S/c1-13-8-15(4-3-7-24)9-14(2)19(13)29-23-30-21-20(25-11-26-21)22(31-23)28-16-5-6-18-17(10-16)27-12-32-18/h3-6,8-12H,1-2H3,(H3,25,26,28,29,30,31)/b4-3+
Definition date:	2012-11-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	(2E)-3-(4-{[6-(1,3-benzothiazol-5-ylamino)-9H-purin-2-yl]amino}-3,5-dimethylphenyl)prop-2-enenitrile

5HC

5HC
Name:	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)
Formula:	C10 H16 N3 O8 P
SMILES:	O=P(O)(O)OCC2OC(N1C(=O)N=C(N)C(=C1)CO)CC2O
InChi:	InChI=1S/C10H16N3O8P/c11-9-5(3-14)2-13(10(16)12-9)8-1-6(15)7(21-8)4-20-22(17,18)19/h2,6-8,14-15H,1,3-4H2,(H2,11,12,16)(H2,17,18,19)/t6-,7+,8+/m0/s1
Definition date:	2012-08-22
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	2'-deoxy-5-(hydroxymethyl)cytidine 5'-(dihydrogen phosphate)

C4L

C4L
Name:	N-butanoyl-L-homoserine
Formula:	C8 H15 N O4
SMILES:	O=C(NC(C(=O)O)CCO)CCC
InChi:	InChI=1S/C8H15NO4/c1-2-3-7(11)9-6(4-5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t6-/m0/s1
Definition date:	2012-08-08
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	N-butanoyl-L-homoserine

933

933
Name:	2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
Formula:	C16 H22 N4 O
SMILES:	O=C(c2c1nc(cnc1nc2)C3CC3)NC(C)C(C)(C)C
InChi:	InChI=1S/C16H22N4O/c1-9(16(2,3)4)19-15(21)11-7-17-14-13(11)20-12(8-18-14)10-5-6-10/h7-10H,5-6H2,1-4H3,(H,17,18)(H,19,21)/t9-/m0/s1
Definition date:	2012-11-12
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	2-cyclopropyl-N-[(2S)-3,3-dimethylbutan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

G73

G73
Name:	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile
Formula:	C23 H21 N7 O
SMILES:	N#CC=Cc1cc(c(c(c1)C)Nc2nc(c3c(n2)ncn3)Nc4ccc(OC)cc4)C
InChi:	InChI=1S/C23H21N7O/c1-14-11-16(5-4-10-24)12-15(2)19(14)28-23-29-21-20(25-13-26-21)22(30-23)27-17-6-8-18(31-3)9-7-17/h4-9,11-13H,1-3H3,(H3,25,26,27,28,29,30)/b5-4+
Definition date:	2012-11-28
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	(2E)-3-[4-({6-[(4-methoxyphenyl)amino]-7H-purin-2-yl}amino)-3,5-dimethylphenyl]prop-2-enenitrile

HLD

HLD
Name:	4-oxo-4H-pyran-2,6-dicarboxylic acid
Formula:	C7 H4 O6
SMILES:	O=C1C=C(OC(C(=O)O)=C1)C(=O)O
InChi:	InChI=1S/C7H4O6/c8-3-1-4(6(9)10)13-5(2-3)7(11)12/h1-2H,(H,9,10)(H,11,12)
Definition date:	2012-03-05
Last modified:	2013-01-11
Release date:	2013-01-11
Identifier:	4-oxo-4H-pyran-2,6-dicarboxylic acid

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