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1QZ

1QZ
Name:	6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C26 H25 N5 O
SMILES:	n4c(c(C#CC(c3cc(c2c1ccncc1ccc2)cc(OC)c3)C)c(nc4N)N)CC
InChi:	InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)/t16-/m1/s1
Definition date:	2013-05-02
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	6-ethyl-5-{(3S)-3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

1R0

1R0
Name:	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C25 H23 N5 O
SMILES:	n4c(c(C#CCc3cc(c2c1ccncc1ccc2)cc(OC)c3)c(nc4N)N)CC
InChi:	InChI=1S/C25H23N5O/c1-3-23-22(24(26)30-25(27)29-23)9-4-6-16-12-18(14-19(13-16)31-2)20-8-5-7-17-15-28-11-10-21(17)20/h5,7-8,10-15H,3,6H2,1-2H3,(H4,26,27,29,30)
Definition date:	2013-05-02
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	6-ethyl-5-{3-[3-(isoquinolin-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

CX5

CX5
Name:	piperidin-1-yl(quinoxalin-6-yl)methanone
Formula:	C14 H15 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCCC3
InChi:	InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	piperidin-1-yl(quinoxalin-6-yl)methanone

M7U

M7U
Name:	(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate
Formula:	C38 H75 O8 P
SMILES:	[O-]P(=O)([O-])OCC(OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CCCCCCCC
InChi:	InChI=1S/C38H75O8P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(40)46-36(34-45-47(41,42)43)33-44-37(39)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36H,4-34H2,1-3H3,(H2,41,42,43)/p-2/t35-,36-/m1/s1
Definition date:	2013-09-19
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	(2R)-2-(hexadecanoyloxy)-3-{[(10R)-10-methyloctadecanoyl]oxy}propyl phosphate

FM8

FM8
Name:	[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid
Formula:	C19 H19 Cl2 N4 O5 P
SMILES:	Clc1ccc(cc1Cl)C(P(=O)(O)O)CCN(O)C(=O)c2ccccc2Cn3ncnc3
InChi:	InChI=1S/C19H19Cl2N4O5P/c20-16-6-5-13(9-17(16)21)18(31(28,29)30)7-8-25(27)19(26)15-4-2-1-3-14(15)10-24-12-22-11-23-24/h1-6,9,11-12,18,27H,7-8,10H2,(H2,28,29,30)/t18-/m0/s1
Definition date:	2013-01-02
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	[(1S)-1-(3,4-dichlorophenyl)-3-{hydroxy[2-(1H-1,2,4-triazol-1-ylmethyl)benzoyl]amino}propyl]phosphonic acid

2E8

2E8
Name:	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C24 H28 N6 O
SMILES:	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC5CCN(C)CC5)N
InChi:	InChI=1S/C24H28N6O/c1-3-31-20-7-6-17-12-19(5-4-18(17)13-20)22-21-23(25)26-15-27-24(21)30(28-22)14-16-8-10-29(2)11-9-16/h4-7,12-13,15-16H,3,8-11,14H2,1-2H3,(H2,25,26,27)
Definition date:	2013-09-27
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	3-(6-ethoxynaphthalen-2-yl)-1-[(1-methylpiperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

KFQ

KFQ
Name:	1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one
Formula:	C9 H6 N4 O S
SMILES:	O=C3Nc1c(cccc1)n2c3nnc2S
InChi:	InChI=1S/C9H6N4OS/c14-8-7-11-12-9(15)13(7)6-4-2-1-3-5(6)10-8/h1-4H,(H,10,14)(H,12,15)
Definition date:	2013-05-03
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	1-sulfanyl[1,2,4]triazolo[4,3-a]quinoxalin-4(5H)-one

22J

22J
Name:	(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid
Formula:	C12 H8 F2 O4
SMILES:	O=C(c1ccccc1F)C(F)C=CC(=O)C(=O)O
InChi:	InChI=1S/C12H8F2O4/c13-8-4-2-1-3-7(8)11(16)9(14)5-6-10(15)12(17)18/h1-6,9H,(H,17,18)/b6-5+/t9-/m1/s1
Definition date:	2013-08-23
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	(3E,5R)-5-fluoro-6-(2-fluorophenyl)-2,6-dioxohex-3-enoic acid

25U

25U
Name:	6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
Formula:	C19 H18 N6
SMILES:	n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC
InChi:	InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)
Definition date:	2013-05-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

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

2AY

2AY
Name:	N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide
Formula:	C26 H26 N2 O6 S
SMILES:	O=C1NC=CC=C1c4cc(C=2OC(=O)c3cc(ccc3C=2)NS(=O)(=O)C)c(OC)c(c4)C(C)(C)C
InChi:	InChI=1S/C26H26N2O6S/c1-26(2,3)21-12-16(18-7-6-10-27-24(18)29)11-20(23(21)33-4)22-13-15-8-9-17(28-35(5,31)32)14-19(15)25(30)34-22/h6-14,28H,1-5H3,(H,27,29)
Definition date:	2013-09-18
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	N-{3-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1-oxo-1H-isochromen-7-yl}methanesulfonamide

MQR

MQR
Name:	[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:	C15 H17 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:	InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	[(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

MQS

MQS
Name:	[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone
Formula:	C15 H17 N3 O
SMILES:	O=C(c2cc1nccnc1cc2)N3CCCC(C)C3
InChi:	InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1
Definition date:	2013-02-01
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	[(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone

NU3

NU3
Name:	2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide
Formula:	C14 H11 N3 O2
SMILES:	O=C(c3cccc2c3nc(c1ccc(O)cc1)n2)N
InChi:	InChI=1S/C14H11N3O2/c15-13(19)10-2-1-3-11-12(10)17-14(16-11)8-4-6-9(18)7-5-8/h1-7,18H,(H2,15,19)(H,16,17)
Definition date:	2013-08-22
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	2-(4-hydroxyphenyl)-1H-benzimidazole-4-carboxamide

O11

O11
Name:	(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol
Formula:	C26 H38 O5
SMILES:	O(c1ccc(cc1)C(c2ccc(OCC(O)C(C)(C)C)cc2)(CC)CC)CC(O)CO
InChi:	InChI=1S/C26H38O5/c1-6-26(7-2,19-8-12-22(13-9-19)30-17-21(28)16-27)20-10-14-23(15-11-20)31-18-24(29)25(3,4)5/h8-15,21,24,27-29H,6-7,16-18H2,1-5H3/t21-,24-/m0/s1
Definition date:	2013-05-24
Last modified:	2013-10-04
Release date:	2013-10-09
Identifier:	(2S)-3-{4-[3-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}phenyl)pentan-3-yl]phenoxy}propane-1,2-diol

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

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

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+)

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

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

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