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1GQ

1GQ
Name:	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CCCC
InChi:	InChI=1S/C18H17F3N2O2/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/h4-8,10,24-25H,2-3,9H2,1H3
Definition date:	2013-01-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[1-butyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

1GR

1GR
Name:	4-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol
Formula:	C18 H17 F3 N2 O2
SMILES:	FC(F)(F)c1cccc2c1n(nc2c3ccc(O)cc3O)CC(C)C
InChi:	InChI=1S/C18H17F3N2O2/c1-10(2)9-23-17-13(4-3-5-14(17)18(19,20)21)16(22-23)12-7-6-11(24)8-15(12)25/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-[1-(2-methylpropyl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

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)

1HS

1HS
Name:	2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid
Formula:	C5 H12 O4 S2
SMILES:	O=S(=O)(O)CCSCC(O)C
InChi:	InChI=1S/C5H12O4S2/c1-5(6)4-10-2-3-11(7,8)9/h5-6H,2-4H2,1H3,(H,7,8,9)/t5-/m0/s1
Definition date:	2013-03-18
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2-{[(2S)-2-hydroxypropyl]sulfanyl}ethanesulfonic acid

1KP

1KP
Name:	(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one
Formula:	C8 H4 Cl2 N2 O2
SMILES:	Clc1ccc2c(c1Cl)NC(=O)C/2=NO
InChi:	InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,14H,(H,11,12,13)
Definition date:	2013-03-12
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	(3E)-6,7-dichloro-3-(hydroxyimino)-1,3-dihydro-2H-indol-2-one

1L4

1L4
Name:	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
Formula:	C23 H25 F N4 O3 S
SMILES:	O=C(N1CCCC1)C(NS(=O)(=O)c2cc3c(c(F)c2)CNCC3)Cc4cccc(C#N)c4
InChi:	InChI=1S/C23H25FN4O3S/c24-21-13-19(12-18-6-7-26-15-20(18)21)32(30,31)27-22(23(29)28-8-1-2-9-28)11-16-4-3-5-17(10-16)14-25/h3-5,10,12-13,22,26-27H,1-2,6-9,11,15H2/t22-/m1/s1
Definition date:	2013-03-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	N-[(2R)-3-(3-cyanophenyl)-1-oxo-1-(pyrrolidin-1-yl)propan-2-yl]-8-fluoro-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

647

647
Name:	5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:	C21 H17 F3 N4
SMILES:	FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cccnc3nc4
InChi:	InChI=1S/C21H17F3N4/c22-21(23,24)17-6-3-14(4-7-17)11-26-19-8-5-15(12-27-19)10-16-13-28-20-18(16)2-1-9-25-20/h1-9,12-13H,10-11H2,(H,25,28)(H,26,27)
Definition date:	2012-11-12
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

64M

64M
Name:	5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine
Formula:	C22 H19 F3 N4 O
SMILES:	FC(F)(F)c1ccc(cc1)CNc2ncc(cc2)Cc4c3cc(OC)cnc3nc4
InChi:	InChI=1S/C22H19F3N4O/c1-30-18-9-19-16(12-28-21(19)29-13-18)8-15-4-7-20(27-11-15)26-10-14-2-5-17(6-3-14)22(23,24)25/h2-7,9,11-13H,8,10H2,1H3,(H,26,27)(H,28,29)
Definition date:	2012-11-12
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[4-(trifluoromethyl)benzyl]pyridin-2-amine

GTP

GTP
Name:	GUANOSINE-5'-TRIPHOSPHATE
Formula:	C10 H16 N5 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2013-03-22
Identifier:	guanosine 5'-(tetrahydrogen triphosphate)

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

K15

K15
Name:	5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine
Formula:	C20 H33 N7 O5
SMILES:	O=C(O)C(N)CCN(CCCCCC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C20H33N7O5/c1-2-3-4-5-7-26(8-6-12(21)20(30)31)9-13-15(28)16(29)19(32-13)27-11-25-14-17(22)23-10-24-18(14)27/h10-13,15-16,19,28-29H,2-9,21H2,1H3,(H,30,31)(H2,22,23,24)/t12-,13+,15+,16+,19+/m0/s1
Definition date:	2012-08-01
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl](hexyl)amino}-5'-deoxyadenosine

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)

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

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

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

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

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