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28O

28O
Name:	3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one
Formula:	C16 H19 N O2
SMILES:	O=C2C(c1cc(c(OC)cc1)C(C)(C)C)=CC=CN2
InChi:	InChI=1S/C16H19NO2/c1-16(2,3)13-10-11(7-8-14(13)19-4)12-6-5-9-17-15(12)18/h5-10H,1-4H3,(H,17,18)
Definition date:	2013-09-10
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	3-(3-tert-butyl-4-methoxyphenyl)pyridin-2(1H)-one

28Q

28Q
Name:	N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
Formula:	C25 H30 N2 O4 S
SMILES:	O=C3C(c1cc(c(OC)c(c1)CCc2ccc(NS(=O)(=O)C)cc2)C(C)(C)C)=CC=CN3
InChi:	InChI=1S/C25H30N2O4S/c1-25(2,3)22-16-19(21-7-6-14-26-24(21)28)15-18(23(22)31-4)11-8-17-9-12-20(13-10-17)27-32(5,29)30/h6-7,9-10,12-16,27H,8,11H2,1-5H3,(H,26,28)
Definition date:	2013-09-10
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide

28R

28R
Name:	N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
Formula:	C24 H25 N3 O5 S
SMILES:	O=C1NC=CC=C1c4cc(c2nc3cc(ccc3o2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
InChi:	InChI=1S/C24H25N3O5S/c1-24(2,3)18-12-14(16-7-6-10-25-22(16)28)11-17(21(18)31-4)23-26-19-13-15(27-33(5,29)30)8-9-20(19)32-23/h6-13,27H,1-5H3,(H,25,28)
Definition date:	2013-09-10
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide

28V

28V
Name:	N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide
Formula:	C24 H27 N3 O4 S
SMILES:	O=S(=O)(Nc1ccc(cc1)C=Cc2cc(cc(c2OC)C(C)(C)C)C=3C(=O)NN=CC=3)C
InChi:	InChI=1S/C24H27N3O4S/c1-24(2,3)21-15-18(20-12-13-25-26-23(20)28)14-17(22(21)31-4)9-6-16-7-10-19(11-8-16)27-32(5,29)30/h6-15,27H,1-5H3,(H,26,28)/b9-6+
Definition date:	2013-09-11
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	N-(4-{(E)-2-[3-tert-butyl-2-methoxy-5-(3-oxo-2,3-dihydropyridazin-4-yl)phenyl]ethenyl}phenyl)methanesulfonamide

1Q3

1Q3
Name:	(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile
Formula:	C16 H15 N7 O
SMILES:	N#CC4CCCC4Nc1nc(nc2c1CC=NC2=O)c3cnnc3
InChi:	InChI=1S/C16H15N7O/c17-6-9-2-1-3-12(9)21-15-11-4-5-18-16(24)13(11)22-14(23-15)10-7-19-20-8-10/h5,7-9,12H,1-4H2,(H,19,20)(H,21,22,23)/t9-,12-/m0/s1
Definition date:	2013-04-24
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(1R,2S)-2-{[8-oxo-2-(1H-pyrazol-4-yl)-5,8-dihydropyrido[3,4-d]pyrimidin-4-yl]amino}cyclopentanecarbonitrile

1Q4

1Q4
Name:	4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one
Formula:	C13 H16 N4 O
SMILES:	O=C1c2ncnc(c2C=CN1)NC3CCCCC3
InChi:	InChI=1S/C13H16N4O/c18-13-11-10(6-7-14-13)12(16-8-15-11)17-9-4-2-1-3-5-9/h6-9H,1-5H2,(H,14,18)(H,15,16,17)
Definition date:	2013-04-24
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	4-(cyclohexylamino)pyrido[3,4-d]pyrimidin-8(7H)-one

1UQ

1UQ
Name:	[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid
Formula:	C10 H14 N O5 P S
SMILES:	O=P(O)(O)C(SCC(=O)N(O)C)c1ccccc1
InChi:	InChI=1S/C10H14NO5PS/c1-11(13)9(12)7-18-10(17(14,15)16)8-5-3-2-4-6-8/h2-6,10,13H,7H2,1H3,(H2,14,15,16)/t10-/m0/s1
Definition date:	2013-06-11
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	[(S)-({2-[hydroxy(methyl)amino]-2-oxoethyl}sulfanyl)(phenyl)methyl]phosphonic acid

1W4

1W4
Name:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate
Formula:	C25 H24 F N O2 S
SMILES:	O=C(Sc1ccc(F)cc1)c3cc(C=Cc2cc(c(O)c(c2)C)C)cc(N(C)C)c3
InChi:	InChI=1S/C25H24FNO2S/c1-16-11-18(12-17(2)24(16)28)5-6-19-13-20(15-22(14-19)27(3)4)25(29)30-23-9-7-21(26)8-10-23/h5-15,28H,1-4H3/b6-5+
Definition date:	2013-06-27
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	S-(4-fluorophenyl) 3-(dimethylamino)-5-[(E)-2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]benzenecarbothioate

1YG

1YG
Name:	(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide
Formula:	C20 H23 N3 O2 S2
SMILES:	O=C(Nc2ncc(SCc1ncc(o1)C(C)(C)C)s2)C(c3ccccc3)C
InChi:	InChI=1S/C20H23N3O2S2/c1-13(14-8-6-5-7-9-14)18(24)23-19-22-11-17(27-19)26-12-16-21-10-15(25-16)20(2,3)4/h5-11,13H,12H2,1-4H3,(H,22,23,24)/t13-/m0/s1
Definition date:	2013-08-02
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(2S)-N-(5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-yl)-2-phenylpropanamide

0VD

0VD
Name:	(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one
Formula:	C20 H21 N3 O2
SMILES:	O=C(C(N)Cc1ncnc1)Cc3ccc(OCc2ccccc2)cc3
InChi:	InChI=1S/C20H21N3O2/c21-19(11-17-12-22-14-23-17)20(24)10-15-6-8-18(9-7-15)25-13-16-4-2-1-3-5-16/h1-9,12,14,19H,10-11,13,21H2,(H,22,23)/t19-/m0/s1
Definition date:	2012-07-10
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(3S)-3-amino-1-[4-(benzyloxy)phenyl]-4-(1H-imidazol-4-yl)butan-2-one

0YN

0YN
Name:	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol
Formula:	C13 H17 N3 O S
SMILES:	n1c(c(cnc1C)Cc2c(c(sc2)CCO)C)N
InChi:	InChI=1S/C13H17N3OS/c1-8-11(7-18-12(8)3-4-17)5-10-6-15-9(2)16-13(10)14/h6-7,17H,3-5H2,1-2H3,(H2,14,15,16)
Definition date:	2012-10-08
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	2-{4-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-methylthiophen-2-yl}ethanol

5CU

5CU
Name:	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid
Formula:	C5 H4 N2 O4
SMILES:	O=C1C(C(=O)O)=CNC(=O)N1
InChi:	InChI=1S/C5H4N2O4/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
Definition date:	2013-07-04
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

BAQ

BAQ
Name:	pyrrolidin-2-one
Formula:	C4 H7 N O
SMILES:	O=C1NCCC1
InChi:	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)
Definition date:	2013-01-10
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	pyrrolidin-2-one

RUL

RUL
Name:	tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)
Formula:	C64 H44 N14 Ru2
SMILES:	n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20
InChi:	InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20
Definition date:	2013-08-26
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+)

0B3

0B3
Name:	(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one
Formula:	C14 H19 N3 O
SMILES:	O=C2N(C(=NC(CCc1ccccc1)(C2)C)N)C
InChi:	InChI=1S/C14H19N3O/c1-14(9-8-11-6-4-3-5-7-11)10-12(18)17(2)13(15)16-14/h3-7H,8-10H2,1-2H3,(H2,15,16)/t14-/m1/s1
Definition date:	2013-05-23
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5,6-dihydropyrimidin-4(3H)-one

0B4

0B4
Name:	(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one
Formula:	C15 H19 N3 O
SMILES:	O=C3N(C(=NC(C2CC2c1ccccc1)(C3)C)N)C
InChi:	InChI=1S/C15H19N3O/c1-15(9-13(19)18(2)14(16)17-15)12-8-11(12)10-6-4-3-5-7-10/h3-7,11-12H,8-9H2,1-2H3,(H2,16,17)/t11-,12+,15-/m0/s1
Definition date:	2013-05-28
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5,6-dihydropyrimidin-4(3H)-one

DDK

DDK
Name:	(2R)-7-amino-2-(selanylmethyl)heptanoic acid
Formula:	C8 H17 N O2 Se
SMILES:	O=C(O)C(CCCCCN)C[SeH]
InChi:	InChI=1S/C8H17NO2Se/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
Definition date:	2013-06-13
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(2R)-7-amino-2-(selanylmethyl)heptanoic acid

DDW

DDW
Name:	(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
Formula:	C8 H17 N O2 S
SMILES:	O=C(O)C(CCCCCN)CS
InChi:	InChI=1S/C8H17NO2S/c9-5-3-1-2-4-7(6-12)8(10)11/h7,12H,1-6,9H2,(H,10,11)/t7-/m0/s1
Definition date:	2013-05-21
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid

DFS

DFS
Name:	2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide
Formula:	C16 H15 F2 N5 O3 S
SMILES:	O=S(=O)(Nc1ccc(F)c(c1F)C(=O)Nc2cc3c(nc2)ncn3)CCC
InChi:	InChI=1S/C16H15F2N5O3S/c1-2-5-27(25,26)23-11-4-3-10(17)13(14(11)18)16(24)22-9-6-12-15(19-7-9)21-8-20-12/h3-4,6-8,23H,2,5H2,1H3,(H,22,24)(H,19,20,21)
Definition date:	2013-08-27
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	2,6-difluoro-N-(1H-imidazo[4,5-b]pyridin-6-yl)-3-[(propylsulfonyl)amino]benzamide

AVL

AVL
Name:	2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one
Formula:	C14 H18 N2 O
SMILES:	O=C(c1c2ccccn2nc1C(C)C)C(C)C
InChi:	InChI=1S/C14H18N2O/c1-9(2)13-12(14(17)10(3)4)11-7-5-6-8-16(11)15-13/h5-10H,1-4H3
Definition date:	2012-08-28
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	2-methyl-1-[2-(propan-2-yl)pyrazolo[1,5-a]pyridin-3-yl]propan-1-one

ETZ

ETZ
Name:	diethyl ether
Formula:	C4 H10 O
SMILES:	ethoxyethane
InChi:	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
Definition date:	2012-12-14
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	diethyl ether

1KM

1KM
Name:	(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid
Formula:	C6 H14 N O6 P S
SMILES:	C[CH](O)[CH](SC[CH](N)C(O)=O)[P](O)(O)=O
InChi:	InChI=1S/C6H14NO6PS/c1-3(8)6(14(11,12)13)15-2-4(7)5(9)10/h3-4,6,8H,2,7H2,1H3,(H,9,10)(H2,11,12,13)/t3-,4-,6+/m0/s1
Definition date:	2013-03-05
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(2R)-2-azanyl-3-[(1R,2S)-2-oxidanyl-1-phosphono-propyl]sulfanyl-propanoic acid

21E

21E
Name:	5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide
Formula:	C17 H19 N5 O
SMILES:	O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N
InChi:	InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23)
Definition date:	2013-08-15
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide

23H

23H
Name:	N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide
Formula:	C28 H33 N7 O3
SMILES:	O=C(Nc1ccc(cc1)N(C(=O)Cn3nnc2ccccc23)C(c4cccn4C)C(=O)NC(C)(C)CC)C
InChi:	InChI=1S/C28H33N7O3/c1-6-28(3,4)30-27(38)26(24-12-9-17-33(24)5)35(21-15-13-20(14-16-21)29-19(2)36)25(37)18-34-23-11-8-7-10-22(23)31-32-34/h7-17,26H,6,18H2,1-5H3,(H,29,36)(H,30,38)/t26-/m1/s1
Definition date:	2013-08-26
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	N-[4-(acetylamino)phenyl]-2-(1H-benzotriazol-1-yl)-N-[(1R)-2-[(2-methylbutan-2-yl)amino]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethyl]acetamide

25W

25W
Name:	(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol
Formula:	C6 H13 N O4
SMILES:	OC1CC(N)C(O)C(O)C1O
InChi:	InChI=1S/C6H13NO4/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6-/m0/s1
Definition date:	2013-08-29
Last modified:	2013-09-27
Release date:	2013-10-02
Identifier:	(1R,2S,3S,4R,5S)-5-aminocyclohexane-1,2,3,4-tetrol

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