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0R5

0R5
Name:	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)
Formula:	C19 H19 N2 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#Cc1ccc(C#C)cc1)=C2)CC3O
InChi:	InChI=1S/C19H19N2O14P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-21(19(24)20-18(14)23)17-9-15(22)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,22H,9,11H2,(H,28,29)(H,30,31)(H,20,23,24)(H2,25,26,27)/t15-,16+,17+/m0/s1
Definition date:	2012-04-26
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]uridine 5'-(tetrahydrogen triphosphate)

0R6

0R6
Name:	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)
Formula:	C19 H20 N3 O13 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C(C#Cc1ccc(C#C)cc1)=C2)CC3O
InChi:	InChI=1S/C19H20N3O13P3/c1-2-12-3-5-13(6-4-12)7-8-14-10-22(19(24)21-18(14)20)17-9-15(23)16(33-17)11-32-37(28,29)35-38(30,31)34-36(25,26)27/h1,3-6,10,15-17,23H,9,11H2,(H,28,29)(H,30,31)(H2,20,21,24)(H2,25,26,27)/t15-,16+,17+/m0/s1
Definition date:	2012-04-27
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2'-deoxy-5-[(4-ethynylphenyl)ethynyl]cytidine 5'-(tetrahydrogen triphosphate)

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

14Q

14Q
Name:	5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine
Formula:	C23 H22 N4 O3
SMILES:	O1c2ccc(cc2OC1)c3cc(cc(OC)c3)CC#Cc4c(nc(nc4N)N)CC
InChi:	InChI=1S/C23H22N4O3/c1-3-19-18(22(24)27-23(25)26-19)6-4-5-14-9-16(11-17(10-14)28-2)15-7-8-20-21(12-15)30-13-29-20/h7-12H,3,5,13H2,1-2H3,(H4,24,25,26,27)
Definition date:	2012-10-08
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-{3-[3-(1,3-benzodioxol-5-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine

15Q

15Q
Name:	2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol
Formula:	C13 H9 Cl F N O3
SMILES:	Clc2c(c(O)ccc2c1cc(F)c(O)cc1)C=NO
InChi:	InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-6,17-19H/b16-6+
Definition date:	2013-01-28
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2-chloro-3'-fluoro-3-[(E)-(hydroxyimino)methyl]biphenyl-4,4'-diol

15R

15R
Name:	(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one
Formula:	C33 H30 F N5 O4
SMILES:	O=C7c1cccc6c1C(N(C(=O)C5CCN(C(=O)c2c(F)ccc(c2)CC4=NNC(=O)c3c4cccc3)CC5)CC6)CN7
InChi:	InChI=1S/C33H30FN5O4/c34-26-9-8-19(17-27-22-5-1-2-6-23(22)31(41)37-36-27)16-25(26)33(43)38-13-10-21(11-14-38)32(42)39-15-12-20-4-3-7-24-29(20)28(39)18-35-30(24)40/h1-9,16,21,28H,10-15,17-18H2,(H,35,40)(H,37,41)/t28-/m0/s1
Definition date:	2012-10-16
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	(9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one

NU7

NU7
Name:	N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Formula:	C26 H24 F3 N5 O2 S
SMILES:	FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCN(C)CC5
InChi:	InChI=1S/C26H24F3N5O2S/c1-34-12-10-25(11-13-34,24-31-20(15-37-24)17-6-3-2-4-7-17)16-30-22(35)19-9-5-8-18(14-19)21-32-23(36-33-21)26(27,28)29/h2-9,14-15H,10-13,16H2,1H3,(H,30,35)
Definition date:	2013-02-18
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	N-{[1-methyl-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

NU9

NU9
Name:	N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
Formula:	C25 H21 F3 N4 O3 S
SMILES:	FC(F)(F)c1nc(no1)c2cccc(c2)C(=O)NCC5(c3nc(cs3)c4ccccc4)CCOCC5
InChi:	InChI=1S/C25H21F3N4O3S/c26-25(27,28)22-31-20(32-35-22)17-7-4-8-18(13-17)21(33)29-15-24(9-11-34-12-10-24)23-30-19(14-36-23)16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2,(H,29,33)
Definition date:	2013-02-18
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	N-{[4-(4-phenyl-1,3-thiazol-2-yl)tetrahydro-2H-pyran-4-yl]methyl}-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

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

SV2

SV2
Name:	[{2-[(guanine-9-yl)methyl]propane-1,3-diyl}bis(oxymethylene)]bis(phosphonic acid)
Formula:	C11 H19 N5 O9 P2
SMILES:	O=P(O)(O)COCC(COCP(=O)(O)O)Cn1c2NC(=NC(=O)c2nc1)N
InChi:	InChI=1S/C11H19N5O9P2/c12-11-14-9-8(10(17)15-11)13-4-16(9)1-7(2-24-5-26(18,19)20)3-25-6-27(21,22)23/h4,7H,1-3,5-6H2,(H2,18,19,20)(H2,21,22,23)(H3,12,14,15,17)
Definition date:	2013-02-20
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	[{2-[(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)methyl]propane-1,3-diyl}bis(oxymethanediyl)]bis(phosphonic acid)

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)

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

1DH

1DH
Name:	5-chloro-1,3-thiazol-2-amine
Formula:	C3 H3 Cl N2 S
SMILES:	Clc1sc(nc1)N
InChi:	InChI=1S/C3H3ClN2S/c4-2-1-6-3(5)7-2/h1H,(H2,5,6)
Definition date:	2012-12-11
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-chloro-1,3-thiazol-2-amine

1DJ

1DJ
Name:	(1R)-1-phenylprop-2-yn-1-ol
Formula:	C9 H8 O
SMILES:	C(#C)C(O)c1ccccc1
InChi:	InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7,9-10H/t9-/m1/s1
Definition date:	2012-12-11
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	(1R)-1-phenylprop-2-yn-1-ol

1DQ

1DQ
Name:	5-(trifluoromethyl)-1H-imidazole
Formula:	C4 H3 F3 N2
SMILES:	FC(F)(F)c1cncn1
InChi:	InChI=1S/C4H3F3N2/c5-4(6,7)3-1-8-2-9-3/h1-2H,(H,8,9)
Definition date:	2012-12-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-(trifluoromethyl)-1H-imidazole

1DU

1DU
Name:	2-(1H-pyrazol-1-yl)ethanol
Formula:	C5 H8 N2 O
SMILES:	OCCn1nccc1
InChi:	InChI=1S/C5H8N2O/c8-5-4-7-3-1-2-6-7/h1-3,8H,4-5H2
Definition date:	2012-12-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2-(1H-pyrazol-1-yl)ethanol

1DV

1DV
Name:	5-methyl-3-(trifluoromethyl)-1H-pyrazole
Formula:	C5 H5 F3 N2
SMILES:	FC(F)(F)c1nnc(c1)C
InChi:	InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
Definition date:	2012-12-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	5-methyl-3-(trifluoromethyl)-1H-pyrazole

1DW

1DW
Name:	2-bromo-5-hydroxybenzaldehyde
Formula:	C7 H5 Br O2
SMILES:	O=Cc1cc(O)ccc1Br
InChi:	InChI=1S/C7H5BrO2/c8-7-2-1-6(10)3-5(7)4-9/h1-4,10H
Definition date:	2012-12-13
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	2-bromo-5-hydroxybenzaldehyde

1GJ

1GJ
Name:	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C21 H15 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)Cc4ccccc4
InChi:	InChI=1S/C21H15F3N2O2/c22-21(23,24)17-8-4-7-16-19(17)25-26(12-13-5-2-1-3-6-13)20(16)15-10-9-14(27)11-18(15)28/h1-11,27-28H,12H2
Definition date:	2013-01-25
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-benzyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

1GM

1GM
Name:	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol
Formula:	C16 H13 F3 N2 O2
SMILES:	FC(F)(F)c2cccc3c(c1ccc(O)cc1O)n(nc23)CC
InChi:	InChI=1S/C16H13F3N2O2/c1-2-21-15(10-7-6-9(22)8-13(10)23)11-4-3-5-12(14(11)20-21)16(17,18)19/h3-8,22-23H,2H2,1H3
Definition date:	2013-01-25
Last modified:	2013-03-22
Release date:	2013-03-27
Identifier:	4-[2-ethyl-7-(trifluoromethyl)-2H-indazol-3-yl]benzene-1,3-diol

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

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