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1GS

1GS
Name:	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC(C)C
InChi:	InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17(12-7-6-11(24)8-15(12)25)13-4-3-5-14(16(13)22-23)18(19,20)21/h3-8,10,24-25H,9H2,1-2H3
Definition date:	2013-01-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-(2-methylpropyl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GT

1GT
Name:	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H15 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCC=C
InChi:	InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17-13(5-4-6-14(17)18(19,20)21)16(22-23)12-8-7-11(24)10-15(12)25/h2,4-8,10,24-25H,1,3,9H2
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[1-(but-3-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

1GU

1GU
Name:	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H15 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CCC=C
InChi:	InChI=1S/C18H15F3N2O2/c1-2-3-9-23-17(12-8-7-11(24)10-15(12)25)13-5-4-6-14(16(13)22-23)18(19,20)21/h2,4-8,10,24-25H,1,3,9H2
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-(but-3-en-1-yl)-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GV

1GV
Name:	4,4'-thiene-2,5-diylbis(3-methylphenol)
Formula:	C18 H16 O2 S
SMILES:	Oc3ccc(c2sc(c1c(cc(O)cc1)C)cc2)c(c3)C
InChi:	InChI=1S/C18H16O2S/c1-11-9-13(19)3-5-15(11)17-7-8-18(21-17)16-6-4-14(20)10-12(16)2/h3-10,19-20H,1-2H3
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4,4'-thiene-2,5-diylbis(3-methylphenol)

ID4

ID4
Name:	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
Formula:	C15 H16 F4 N4 O2 S
SMILES:	O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)CC3CCCCC3)N
InChi:	InChI=1S/C15H16F4N4O2S/c16-10-12(18)15(26(20,24)25)13(19)11(17)14(10)23-7-9(21-22-23)6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H2,20,24,25)
Definition date:	2012-03-08
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide

FA9

FA9
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate
Formula:	C36 H43 N9 O16 P2
SMILES:	O=C4N2c1cc(c(cc1N(C5NC(=O)NC(=O)C25C(c3ccccc3)C4)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC8OC(n7cnc6c(ncnc67)N)C(O)C8O)C)C
InChi:	InChI=1S/C36H43N9O16P2/c1-16-8-20-21(9-17(16)2)45-25(48)10-19(18-6-4-3-5-7-18)36(45)33(41-35(53)42-34(36)52)43(20)11-22(46)27(49)23(47)12-58-62(54,55)61-63(56,57)59-13-24-28(50)29(51)32(60-24)44-15-40-26-30(37)38-14-39-31(26)44/h3-9,14-15,19,22-24,27-29,32-33,46-47,49-51H,10-13H2,1-2H3,(H,54,55)(H,56,57)(H2,37,38,39)(H2,41,42,52,53)/t19-,22+,23-,24-,27+,28-,29-,32-,33-,36+/m1/s1
Definition date:	2007-03-30
Last modified:	2013-03-19
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4S)-5-[(3R,3aS,7aR)-10,11-dimethyl-1,4,6-trioxo-3-phenyl-2,3,5,6,7,7a-hexahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

X7A

X7A
Name:	[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O5
SMILES:	O=C(O)C(N)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C13H28BN2O5/c15-13(12(17)18,6-2-3-8-14(19,20)21)7-11-16-9-4-1-5-10-16/h19-21H,1-11,15H2,(H,17,18)/q-1/t13-/m1/s1
Definition date:	2012-11-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

X8A

X8A
Name:	[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C14 H30 B N2 O5
SMILES:	O=C(O)C(NC)(CCN1CCCCC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C14H30BN2O5/c1-16-14(13(18)19,7-3-4-9-15(20,21)22)8-12-17-10-5-2-6-11-17/h16,20-22H,2-12H2,1H3,(H,18,19)/q-1/t14-/m1/s1
Definition date:	2012-11-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-carboxy-5-(methylamino)-7-(piperidin-1-yl)heptyl](trihydroxy)borate(1-)

WT4

WT4
Name:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine
Formula:	C14 H25 N3 O6 S2
SMILES:	O=C(NC(C(=O)O)CSC)C(NC(=O)CCCC(C(=O)O)N)CCS
InChi:	InChI=1S/C14H25N3O6S2/c1-25-7-10(14(22)23)17-12(19)9(5-6-24)16-11(18)4-2-3-8(15)13(20)21/h8-10,24H,2-7,15H2,1H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,10+/m0/s1
Definition date:	2013-01-25
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-S-methyl-D-cysteine

0KU

0KU
Name:	N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
Formula:	C19 H23 Cl N4 O3 S
SMILES:	O=C(NC(c1nc(c(s1)CO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C19H23ClN4O3S/c1-11-15(10-25)28-19(22-11)16(14-4-2-3-9-21-14)24-18(27)17(26)23-13-7-5-12(20)6-8-13/h5-8,14,16,21,25H,2-4,9-10H2,1H3,(H,23,26)(H,24,27)/t14-,16-/m0/s1
Definition date:	2012-02-06
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-(4-chlorophenyl)-N'-{(S)-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide

0KW

0KW
Name:	N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide
Formula:	C20 H25 Cl N4 O3 S
SMILES:	O=C(NC(c1nc(c(s1)CCO)C)C2NCCCC2)C(=O)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C20H25ClN4O3S/c1-12-16(9-11-26)29-20(23-12)17(15-4-2-3-10-22-15)25-19(28)18(27)24-14-7-5-13(21)6-8-14/h5-8,15,17,22,26H,2-4,9-11H2,1H3,(H,24,27)(H,25,28)/t15-,17-/m0/s1
Definition date:	2012-02-06
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-(4-chlorophenyl)-N'-{(S)-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl][(2S)-piperidin-2-yl]methyl}ethanediamide

0LD

0LD
Name:	(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate
Formula:	C20 H20 N5 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1CNC3=Cc2cn(nc2N(O)C3=O)c4ccccc4)C
InChi:	InChI=1S/C20H20N5O7P/c1-12-18(26)16(14(8-21-12)11-32-33(29,30)31)9-22-17-7-13-10-24(15-5-3-2-4-6-15)23-19(13)25(28)20(17)27/h2-8,10,22,26,28H,9,11H2,1H3,(H2,29,30,31)
Definition date:	2012-08-16
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(5-hydroxy-4-{[(7-hydroxy-6-oxo-2-phenyl-6,7-dihydro-2H-pyrazolo[3,4-b]pyridin-5-yl)amino]methyl}-6-methylpyridin-3-yl)methyl dihydrogen phosphate

XDE

XDE
Name:	4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol
Formula:	C9 H13 N O3
SMILES:	Oc1ccc(cc1O)C(O)CNC
InChi:	InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m1/s1
Definition date:	2013-03-13
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	4-[(1S)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol

YDJ

YDJ
Name:	5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide
Formula:	C17 H19 F N4 O2 S
SMILES:	O=C(c1sc(cc1NC(=O)N)c2cccc(F)c2)NC3CCCNC3
InChi:	InChI=1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(22-17(19)24)15(25-14)16(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
Definition date:	2011-03-22
Last modified:	2013-03-15
Identifier:	3-(carbamoylamino)-5-(3-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide

0OR

0OR
Name:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide
Formula:	C9 H20 N2 O10 P2
SMILES:	O=P(O)(O)OP(=O)(OCC(C)(C)C(O)C(=O)NCCC(=O)N)O
InChi:	InChI=1S/C9H20N2O10P2/c1-9(2,5-20-23(18,19)21-22(15,16)17)7(13)8(14)11-4-3-6(10)12/h7,13H,3-5H2,1-2H3,(H2,10,12)(H,11,14)(H,18,19)(H2,15,16,17)/t7-/m0/s1
Definition date:	2012-08-20
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N~3~-[(2R)-2-hydroxy-4-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}-3,3-dimethylbutanoyl]-beta-alaninamide

0TN

0TN
Name:	Delta-Ru(phen)2(dppz) complex
Formula:	C42 H26 N8 Ru
SMILES:	n1c3c6c5c4c(c3nc2c1cccc2)cccn4[Ru]%10%14(n5ccc6)(n8c7c9c(ccc7ccc8)cccn9%10)n%12cccc%11ccc%13c(c%11%12)n%14ccc%13
InChi:	InChI=1S/C18H10N4.2C12H8N2.Ru/c1-2-8-14-13(7-1)21-17-11-5-3-9-19-15(11)16-12(18(17)22-14)6-4-10-20-16
Definition date:	2012-06-07
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(dipyrido[3,2-a:2',3'-c]phenazine-kappa~2~N~4~,N~5~)[bis(1,10-phenanthroline-kappa~2~N~1~,N~10~)]ruthenium

NEE

NEE
Name:	1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole
Formula:	C18 H17 Cl N2 O
SMILES:	Clc3c(cc(Oc1cc(ccc1)Cn2ccnc2)cc3C)C
InChi:	InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3
Definition date:	2012-10-04
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	1-[3-(4-chloro-3,5-dimethylphenoxy)benzyl]-1H-imidazole

10H

10H
Name:	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one
Formula:	C16 H20 N2 O3 S
SMILES:	O=S(=O)(c2ccc(N1C=CCC1=O)cc2)N3C(C)CCCC3
InChi:	InChI=1S/C16H20N2O3S/c1-13-5-2-3-12-18(13)22(20,21)15-9-7-14(8-10-15)17-11-4-6-16(17)19/h4,7-11,13H,2-3,5-6,12H2,1H3/t13-/m1/s1
Definition date:	2012-09-21
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	1-(4-{[(2R)-2-methylpiperidin-1-yl]sulfonyl}phenyl)-1,3-dihydro-2H-pyrrol-2-one

PWZ

PWZ
Name:	(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid
Formula:	C21 H34 O4
SMILES:	O=C(O)CCC/C=C/CC2C1OCC(C1)C2/C=C/C(O)CCCCC
InChi:	InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4+,13-12+/t16-,17+,18+,19-,20-/m1/s1
Definition date:	2013-01-09
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(5E)-7-{(1R,4S,5S,6R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-2-oxabicyclo[2.2.1]hept-6-yl}hept-5-enoic acid

4HV

4HV
Name:	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide
Formula:	C23 H22 N2 O5
SMILES:	O=C(c1cc(oc1)c2cc(OC)c(OC)cc2)NC(Cc3cccc(C#N)c3)CO
InChi:	InChI=1S/C23H22N2O5/c1-28-20-7-6-17(10-22(20)29-2)21-11-18(14-30-21)23(27)25-19(13-26)9-15-4-3-5-16(8-15)12-24/h3-8,10-11,14,19,26H,9,13H2,1-2H3,(H,25,27)/t19-/m1/s1
Definition date:	2012-11-14
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	N-[(2R)-1-(3-cyanophenyl)-3-hydroxypropan-2-yl]-5-(3,4-dimethoxyphenyl)furan-3-carboxamide

1JX

1JX
Name:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one
Formula:	C8 H9 N3 O
SMILES:	O=C2Nc1ncccc1NC2C
InChi:	InChI=1S/C8H9N3O/c1-5-8(12)11-7-6(10-5)3-2-4-9-7/h2-5,10H,1H3,(H,9,11,12)/t5-/m1/s1
Definition date:	2013-02-21
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2R)-2-methyl-1,4-dihydropyrido[2,3-b]pyrazin-3(2H)-one

1EC

1EC
Name:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)
Formula:	C9 H21 B N O6
SMILES:	O=C(O)C(N)(CCCC[B-](O)(O)O)CCCO
InChi:	InChI=1S/C9H21BNO6/c11-9(8(13)14,5-3-7-12)4-1-2-6-10(15,16)17/h12,15-17H,1-7,11H2,(H,13,14)/q-1/t9-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-8-hydroxyoctyl](trihydroxy)borate(1-)

1EE

1EE
Name:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)
Formula:	C13 H28 B N2 O6
SMILES:	O=C(O)C(N)(CCN1CCC(O)CC1)CCCC[B-](O)(O)O
InChi:	InChI=1S/C13H28BN2O6/c15-13(12(18)19,5-1-2-7-14(20,21)22)6-10-16-8-3-11(17)4-9-16/h11,17,20-22H,1-10,15H2,(H,18,19)/q-1/t13-/m1/s1
Definition date:	2013-01-02
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	[(5R)-5-amino-5-carboxy-7-(4-hydroxypiperidin-1-yl)heptyl](trihydroxy)borate(1-)

1FW

1FW
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O2 S
SMILES:	O=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide

1FX

1FX
Name:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide
Formula:	C20 H21 F N4 O3 S
SMILES:	O=C(Nc1nccs1)C(N3C(=O)c2cc(F)ccc2NC3=O)CC4CCCCC4
InChi:	InChI=1S/C20H21FN4O3S/c21-13-6-7-15-14(11-13)18(27)25(20(28)23-15)16(10-12-4-2-1-3-5-12)17(26)24-19-22-8-9-29-19/h6-9,11-12,16H,1-5,10H2,(H,23,28)(H,22,24,26)/t16-/m0/s1
Definition date:	2013-01-18
Last modified:	2013-03-15
Release date:	2013-03-20
Identifier:	(2S)-3-cyclohexyl-2-(6-fluoro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-(1,3-thiazol-2-yl)propanamide

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