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BS4

BS4
Name:	N-[(4-aminophenyl)sulfonyl]benzamide
Formula:	C13 H12 N2 O3 S
SMILES:	O=S(=O)(NC(=O)c1ccccc1)c2ccc(N)cc2
InChi:	InChI=1S/C13H12N2O3S/c14-11-6-8-12(9-7-11)19(17,18)15-13(16)10-4-2-1-3-5-10/h1-9H,14H2,(H,15,16)
Definition date:	2011-04-01
Last modified:	2012-03-16
Identifier:	N-[(4-aminophenyl)sulfonyl]benzamide

T4E

T4E
Name:	4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol
Formula:	C15 H11 Cl N4 O
SMILES:	Clc3cc(c1nnc(nc1c2ccccc2)N)ccc3O
InChi:	InChI=1S/C15H11ClN4O/c16-11-8-10(6-7-12(11)21)14-13(18-15(17)20-19-14)9-4-2-1-3-5-9/h1-8,21H,(H2,17,18,20)
Definition date:	2011-12-22
Last modified:	2012-03-16
Identifier:	4-(3-amino-5-phenyl-1,2,4-triazin-6-yl)-2-chlorophenol

T4G

T4G
Name:	6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine
Formula:	C16 H15 N5
SMILES:	n2c(nnc(c1cc(nc(c1)C)C)c2c3ccccc3)N
InChi:	InChI=1S/C16H15N5/c1-10-8-13(9-11(2)18-10)15-14(19-16(17)21-20-15)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,19,21)
Definition date:	2011-12-22
Last modified:	2012-03-16
Identifier:	6-(2,6-dimethylpyridin-4-yl)-5-phenyl-1,2,4-triazin-3-amine

0F9

0F9
Name:	4-chloro-2-(1H-pyrazol-3-yl)phenol
Formula:	C9 H7 Cl N2 O
SMILES:	Clc2ccc(O)c(c1nncc1)c2
InChi:	InChI=1S/C9H7ClN2O/c10-6-1-2-9(13)7(5-6)8-3-4-11-12-8/h1-5,13H,(H,11,12)
Definition date:	2012-01-04
Last modified:	2012-03-16
Identifier:	4-chloro-2-(1H-pyrazol-3-yl)phenol

F3A

F3A
Name:	2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
Formula:	C11 H16 F2 N5 O11 P3
SMILES:	O=P(O)(O)OP(=O)(O)C(F)(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:	InChI=1S/C11H16F2N5O11P3/c12-11(13,31(22,23)29-32(24,25)26)30(20,21)27-2-6-5(19)1-7(28-6)18-4-17-8-9(14)15-3-16-10(8)18/h3-7,19H,1-2H2,(H,20,21)(H,22,23)(H2,14,15,16)(H2,24,25,26)/t5-,6+,7+/m0/s1
Definition date:	2011-09-07
Last modified:	2012-03-16
Identifier:	2'-deoxy-5'-O-[(S)-{difluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine

FHA

FHA
Name:	2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine
Formula:	C11 H17 F N5 O11 P3
SMILES:	O=P(O)(O)OP(=O)(O)C(F)P(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
InChi:	InChI=1S/C11H17FN5O11P3/c12-11(30(21,22)28-31(23,24)25)29(19,20)26-2-6-5(18)1-7(27-6)17-4-16-8-9(13)14-3-15-10(8)17/h3-7,11,18H,1-2H2,(H,19,20)(H,21,22)(H2,13,14,15)(H2,23,24,25)/t5-,6+,7+,11-/m0/s1
Definition date:	2011-09-07
Last modified:	2012-03-16
Identifier:	2'-deoxy-5'-O-[(S)-{(S)-fluoro[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]adenosine

5MZ

5MZ
Name:	3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline
Formula:	C9 H8 Cl N3 O
SMILES:	ClCc1nc(no1)c2cc(ccc2)N
InChi:	InChI=1S/C9H8ClN3O/c10-5-8-12-9(13-14-8)6-2-1-3-7(11)4-6/h1-4H,5,11H2
Definition date:	2011-04-04
Last modified:	2012-03-16
Identifier:	3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]aniline

0GX

0GX
Name:	{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone
Formula:	C23 H28 Br F N2 O2 S
SMILES:	Fc1ccc(cc1C3CC4N(C(=O)c2sc(OCCC)c(Br)c2C)C(C3)CC4)CN
InChi:	InChI=1S/C23H28BrFN2O2S/c1-3-8-29-23-20(24)13(2)21(30-23)22(28)27-16-5-6-17(27)11-15(10-16)18-9-14(12-26)4-7-19(18)25/h4,7,9,15-17H,3,5-6,8,10-12,26H2,1-2H3/t15-,16-,17+
Definition date:	2012-01-13
Last modified:	2012-03-09
Identifier:	{(3-exo)-3-[5-(aminomethyl)-2-fluorophenyl]-8-azabicyclo[3.2.1]oct-8-yl}(4-bromo-3-methyl-5-propoxythiophen-2-yl)methanone

0H2

0H2
Name:	[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium
Formula:	C20 H19 N3 O2 Ru S4
SMILES:	O=C2c1cc7c(cc1C(=O)N2)c3ccccn3[Ru]576(/N=C=S)S4CCS6CCS5CC4
InChi:	InChI=1S/C13H7N2O2.C6H12S3.CNS.Ru/c16-12-9-5-4-8(7-10(9)13(17)15-12)11-3-1-2-6-14-11
Definition date:	2012-01-17
Last modified:	2012-03-09
Identifier:	[1,3-dioxo-6-(pyridin-2-yl-kappaN)-2,3-dihydro-1H-isoindol-5-yl-kappaC~5~][(thioxomethylidene)azanido-kappaN](1,4,7-trithionane-kappa~3~S~1~,S~4~,S~7~)ruthenium

0LX

0LX
Name:	(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide
Formula:	C22 H28 F2 N2 O3
SMILES:	Fc1ccc(cc1)CNCCCCC(C(=O)NO)CC(OC)c2ccc(F)cc2
InChi:	InChI=1S/C22H28F2N2O3/c1-29-21(17-7-11-20(24)12-8-17)14-18(22(27)26-28)4-2-3-13-25-15-16-5-9-19(23)10-6-16/h5-12,18,21,25,28H,2-4,13-15H2,1H3,(H,26,27)/t18-,21+/m0/s1
Definition date:	2012-02-25
Last modified:	2012-03-09
Identifier:	(2S)-6-[(4-fluorobenzyl)amino]-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-N-hydroxyhexanamide

XTZ

XTZ
Name:	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide
Formula:	C16 H16 N8 O3 S2
SMILES:	O=S(=O)(Nc1nccs1)c4ccc(NCC3=NC2=C(N=C(N)NC2=O)NC3)cc4
InChi:	InChI=1S/C16H16N8O3S2/c17-15-22-13-12(14(25)23-15)21-10(8-20-13)7-19-9-1-3-11(4-2-9)29(26,27)24-16-18-5-6-28-16/h1-6,19H,7-8H2,(H,18,24)(H4,17,20,22,23,25)
Definition date:	2011-10-14
Last modified:	2012-03-09
Identifier:	4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}-N-(1,3-thiazol-2-yl)benzenesulfonamide

TXA

TXA
Name:	threonylcarbamoyladenylate
Formula:	C15 H21 N6 O11 P
SMILES:	O=C(O)C(NC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(O)C
InChi:	InChI=1S/C15H21N6O11P/c1-5(22)7(14(25)26)20-15(27)32-33(28,29)30-2-6-9(23)10(24)13(31-6)21-4-19-8-11(16)17-3-18-12(8)21/h3-7,9-10,13,22-24H,2H2,1H3,(H,20,27)(H,25,26)(H,28,29)(H2,16,17,18)/t5-,6-,7+,9-,10-,13-/m1/s1
Definition date:	2012-03-07
Last modified:	2012-03-09
Identifier:	(3R,7S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-hydroxy-7-[(1R)-1-hydroxyethyl]-5-oxo-2,4-dioxa-6-aza-3-phosphaoctan-8-oic acid 3-oxide (non-preferred name)

YEX

YEX
Name:	5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE
Formula:	C15 H12 N4 O
SMILES:	O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4
InChi:	InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20)
Definition date:	2011-03-31
Last modified:	2012-03-09
Identifier:	5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

XHP

XHP
Name:	2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one
Formula:	C7 H7 N5 O
SMILES:	O=C1C2=NC(=C)CN=C2N=C(N)N1
InChi:	InChI=1S/C7H7N5O/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5/h1-2H2,(H3,8,9,11,12,13)
Definition date:	2011-10-12
Last modified:	2012-03-09
Identifier:	2-amino-6-methylidene-6,7-dihydropteridin-4(3H)-one

UW9

UW9
Name:	1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C24 H30 N6 O
SMILES:	n1c(c2c(nc1)n(nc2c4cc3ccc(OCC)cc3cc4)CC(N(C)C)C(C)C)N
InChi:	InChI=1S/C24H30N6O/c1-6-31-19-10-9-16-11-18(8-7-17(16)12-19)22-21-23(25)26-14-27-24(21)30(28-22)13-20(15(2)3)29(4)5/h7-12,14-15,20H,6,13H2,1-5H3,(H2,25,26,27)/t20-/m1/s1
Definition date:	2011-12-23
Last modified:	2012-03-09
Identifier:	1-[(2S)-2-(dimethylamino)-3-methylbutyl]-3-(6-ethoxynaphthalen-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

5CI

5CI
Name:	8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine
Formula:	C16 H19 Br N6 O9
SMILES:	O=C(O)CC(O)(C(=O)NCC3OC(n2c(Br)nc1c(ncnc12)N)C(O)C3O)CC(=O)O
InChi:	InChI=1S/C16H19BrN6O9/c17-15-22-8-11(18)20-4-21-12(8)23(15)13-10(29)9(28)5(32-13)3-19-14(30)16(31,1-6(24)25)2-7(26)27/h4-5,9-10,13,28-29,31H,1-3H2,(H,19,30)(H,24,25)(H,26,27)(H2,18,20,21)/t5-,9-,10-,13-/m1/s1
Definition date:	2012-01-06
Last modified:	2012-03-09
Identifier:	8-bromo-5'-{[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]amino}-5'-deoxyadenosine

A3N

A3N
Name:	5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine
Formula:	C13 H16 N6 O3
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CNCC#C)N
InChi:	InChI=1S/C13H16N6O3/c1-2-3-15-4-7-9(20)10(21)13(22-7)19-6-18-8-11(14)16-5-17-12(8)19/h1,5-7,9-10,13,15,20-21H,3-4H2,(H2,14,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2012-01-05
Last modified:	2012-03-09
Identifier:	5'-deoxy-5'-(prop-2-yn-1-ylamino)adenosine

B5A

B5A
Name:	1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C11 H16 N6
SMILES:	n1c(c2c(nc1)n(nc2)CC3CCNCC3)N
InChi:	InChI=1S/C11H16N6/c12-10-9-5-16-17(11(9)15-7-14-10)6-8-1-3-13-4-2-8/h5,7-8,13H,1-4,6H2,(H2,12,14,15)
Definition date:	2011-12-22
Last modified:	2012-03-09
Identifier:	1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

B6A

B6A
Name:	[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone
Formula:	C20 H22 N4 O
SMILES:	O=C(c1ccc2nc(N)n(c2c1)CC3CCNCC3)c4ccccc4
InChi:	InChI=1S/C20H22N4O/c21-20-23-17-7-6-16(19(25)15-4-2-1-3-5-15)12-18(17)24(20)13-14-8-10-22-11-9-14/h1-7,12,14,22H,8-11,13H2,(H2,21,23)
Definition date:	2011-12-22
Last modified:	2012-03-09
Identifier:	[2-amino-1-(piperidin-4-ylmethyl)-1H-benzimidazol-6-yl](phenyl)methanone

C4Q

C4Q
Name:	4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline
Formula:	C18 H27 N5
SMILES:	n2c1c(cccc1)c(cc2)CN3CCNCCNCCNCC3
InChi:	InChI=1S/C18H27N5/c1-2-4-18-17(3-1)16(5-6-22-18)15-23-13-11-20-9-7-19-8-10-21-12-14-23/h1-6,19-21H,7-15H2
Definition date:	2012-01-24
Last modified:	2012-03-09
Identifier:	4-(1,4,7,10-tetraazacyclododecan-1-ylmethyl)quinoline

C88

C88
Name:	3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C19 H24 N6 O
SMILES:	n1c(c2c(nc1)n(nc2c3ccc(OC)c(c3)C)CC4CCNCC4)N
InChi:	InChI=1S/C19H24N6O/c1-12-9-14(3-4-15(12)26-2)17-16-18(20)22-11-23-19(16)25(24-17)10-13-5-7-21-8-6-13/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H2,20,22,23)
Definition date:	2011-12-23
Last modified:	2012-03-09
Identifier:	3-(4-methoxy-3-methylphenyl)-1-(piperidin-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CXW

CXW
Name:	2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol
Formula:	C20 H28 N4 O2
SMILES:	O(CCNCc1ccccc1O)C2C(CNC2)Cc3nc(N)cc(c3)C
InChi:	InChI=1S/C20H28N4O2/c1-14-8-17(24-20(21)9-14)10-16-12-23-13-19(16)26-7-6-22-11-15-4-2-3-5-18(15)25/h2-5,8-9,16,19,22-23,25H,6-7,10-13H2,1H3,(H2,21,24)/t16-,19+/m0/s1
Definition date:	2011-10-18
Last modified:	2012-03-09
Identifier:	2-({[2-({(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)ethyl]amino}methyl)phenol

AOC

AOC
Name:	5'-O-prop-2-yn-1-yladenosine
Formula:	C13 H15 N5 O4
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)COCC#C)N
InChi:	InChI=1S/C13H15N5O4/c1-2-3-21-4-7-9(19)10(20)13(22-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,5-7,9-10,13,19-20H,3-4H2,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
Definition date:	2012-01-05
Last modified:	2012-03-09
Identifier:	5'-O-prop-2-yn-1-yladenosine

TQ1

TQ1
Name:	5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
Formula:	C15 H12 N4 O2
SMILES:	O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c4
InChi:	InChI=1S/C15H12N4O2/c20-8-10-7-14-17-18-15(21)19(14)13-6-9(3-4-11(10)13)12-2-1-5-16-12/h1-7,16,20H,8H2,(H,18,21)
Definition date:	2011-03-30
Last modified:	2012-03-09
Identifier:	5-(hydroxymethyl)-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one

DXW

DXW
Name:	6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Formula:	C18 H26 N4 O2
SMILES:	n1c(N)cc(cc1CC3CNCC3OCCNCc2occc2)C
InChi:	InChI=1S/C18H26N4O2/c1-13-7-15(22-18(19)8-13)9-14-10-21-12-17(14)24-6-4-20-11-16-3-2-5-23-16/h2-3,5,7-8,14,17,20-21H,4,6,9-12H2,1H3,(H2,19,22)/t14-,17+/m0/s1
Definition date:	2011-10-18
Last modified:	2012-03-09
Identifier:	6-{[(3S,4S)-4-{2-[(furan-2-ylmethyl)amino]ethoxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine

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