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5JZ

5JZ
Name:	N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide
Formula:	C36 H38 N8 O5
SMILES:	O=C(N2c1ccccc1CCC2)c3ccc4ncn(c4c3)c5nc(nc(OCC)n5)NC(C(=O)NC)Cc6ccc7OC(OCc7c6)(C)C
InChi:	InChI=1S/C36H38N8O5/c1-5-47-35-41-33(39-27(31(45)37-4)18-22-12-15-30-25(17-22)20-48-36(2,3)49-30)40-34(42-35)44-21-38-26-14-13-24(19-29(26)44)32(46)43-16-8-10-23-9-6-7-11-28(23)43/h6-7,9,11-15,17,19,21,27H,5,8,10,16,18,20H2,1-4H3,(H,37,45)(H,39,40,41,42)/t27-/m0/s1
Definition date:	2009-05-04
Last modified:	2011-06-04
Identifier:	N~2~-{4-[6-(3,4-dihydroquinolin-1(2H)-ylcarbonyl)-1H-benzimidazol-1-yl]-6-ethoxy-1,3,5-triazin-2-yl}-3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-N-methyl-L-alaninamide

3MQ

3MQ
Name:	(5-thiophen-2-ylisoxazol-3-yl)methanol
Formula:	C8 H7 N O2 S
SMILES:	n2oc(c1sccc1)cc2CO
InChi:	InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
Definition date:	2010-04-28
Last modified:	2011-06-04
Identifier:	[5-(thiophen-2-yl)-1,2-oxazol-3-yl]methanol

3N2

3N2
Name:	(5-chloro-1-benzothiophen-3-yl)acetic acid
Formula:	C10 H7 Cl O2 S
SMILES:	O=C(O)Cc1c2cc(Cl)ccc2sc1
InChi:	InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
Definition date:	2010-05-19
Last modified:	2011-06-04
Identifier:	(5-chloro-1-benzothiophen-3-yl)acetic acid

3N3

3N3
Name:	(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
Formula:	C17 H15 N O4
SMILES:	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
InChi:	InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m0/s1
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	(2S)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

3N4

3N4
Name:	naphtho[2,1-b]thiophen-1-ylacetic acid
Formula:	C14 H10 O2 S
SMILES:	O=C(O)Cc1c3c(sc1)ccc2ccccc23
InChi:	InChI=1S/C14H10O2S/c15-13(16)7-10-8-17-12-6-5-9-3-1-2-4-11(9)14(10)12/h1-6,8H,7H2,(H,15,16)
Definition date:	2010-05-25
Last modified:	2011-06-04
Identifier:	naphtho[2,1-b]thiophen-1-ylacetic acid

3N5

3N5
Name:	(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid
Formula:	C17 H15 N O4
SMILES:	O=C(O)C2N(c1ccccc1C2)C(=O)OCc3ccccc3
InChi:	InChI=1S/C17H15NO4/c19-16(20)15-10-13-8-4-5-9-14(13)18(15)17(21)22-11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,19,20)/t15-/m1/s1
Definition date:	2010-05-26
Last modified:	2011-06-04
Identifier:	(2R)-1-[(benzyloxy)carbonyl]-2,3-dihydro-1H-indole-2-carboxylic acid

3N7

3N7
Name:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-1H-indazol-5-yl-6-methylpyrimidine-2,4-diamine
Formula:	C18 H18 N8
SMILES:	n1c(nc(cc1Nc2nnc(c2)C3CC3)C)Nc5cc4cnnc4cc5
InChi:	InChI=1S/C18H18N8/c1-10-6-16(22-17-8-15(25-26-17)11-2-3-11)23-18(20-10)21-13-4-5-14-12(7-13)9-19-24-14/h4-9,11H,2-3H2,1H3,(H,19,24)(H3,20,21,22,23,25,26)
Definition date:	2010-06-07
Last modified:	2011-06-04
Identifier:	N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)-N~2~-(1H-indazol-5-yl)-6-methylpyrimidine-2,4-diamine

3NC

3NC
Name:	cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide
Formula:	C16 H18 Cl N3 O2
SMILES:	O=C(Nc2c(Cl)cc1c(C=CNC1=O)c2)C3CCC(N)CC3
InChi:	InChI=1S/C16H18ClN3O2/c17-13-8-12-10(5-6-19-16(12)22)7-14(13)20-15(21)9-1-3-11(18)4-2-9/h5-9,11H,1-4,18H2,(H,19,22)(H,20,21)/t9-,11+
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	cis-4-amino-N-(7-chloro-1-oxo-1,2-dihydroisoquinolin-6-yl)cyclohexanecarboxamide

3ND

3ND
Name:	(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
Formula:	C20 H17 Cl2 N3 O2
SMILES:	O=C(Nc2cc1c(C(=O)N=CC1)cc2Cl)C4C(c3ccc(Cl)cc3)CNC4
InChi:	InChI=1S/C20H17Cl2N3O2/c21-13-3-1-11(2-4-13)15-9-23-10-16(15)20(27)25-18-7-12-5-6-24-19(26)14(12)8-17(18)22/h1-4,6-8,15-16,23H,5,9-10H2,(H,25,27)/t15-,16+/m0/s1
Definition date:	2010-06-08
Last modified:	2011-06-04
Identifier:	(3S,4R)-N-(7-chloro-1-oxo-1,4-dihydroisoquinolin-6-yl)-4-(4-chlorophenyl)pyrrolidine-3-carboxamide

3NE

3NE
Name:	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Formula:	C14 H7 F6 N3 O
SMILES:	FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
InChi:	InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
Definition date:	2010-06-10
Last modified:	2011-06-04
Identifier:	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

3NG

3NG
Name:	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid
Formula:	C19 H12 Cl N3 O2
SMILES:	O=C(O)c3cc2nc(c1ccncc1c2cc3)Nc4cccc(Cl)c4
InChi:	InChI=1S/C19H12ClN3O2/c20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18/h1-10H,(H,22,23)(H,24,25)
Definition date:	2010-06-16
Last modified:	2011-06-04
Identifier:	5-[(3-chlorophenyl)amino]benzo[c][2,6]naphthyridine-8-carboxylic acid

3NH

3NH
Name:	(3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)-AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)-2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE
Formula:	C36 H43 N3 O7
SMILES:	O=C(OC1CCOC1)NC(Cc2ccccc2)C(O)CC5(C(=O)C(C4c3ccccc3CC4OC(O)N)CN5)Cc6ccccc6
InChi:	InChI=1S/C36H43N3O7/c37-34(42)46-31-18-25-13-7-8-14-27(25)32(31)28-21-38-36(33(28)41,19-24-11-5-2-6-12-24)20-30(40)29(17-23-9-3-1-4-10-23)39-35(43)45-26-15-16-44-22-26/h1-14,26,28-32,34,38,40,42H,15-22,37H2,(H,39,43)/t26-,28-,29-,30-,31+,32+,34-,36-/m0/s1
Definition date:	2003-04-29
Last modified:	2011-06-04
Identifier:	(3S)-tetrahydrofuran-3-yl {(1S,2S)-3-[(2S,4R)-4-{(1S,2R)-2-[(S)-amino(hydroxy)methoxy]-2,3-dihydro-1H-inden-1-yl}-2-benzyl-3-oxopyrrolidin-2-yl]-1-benzyl-2-hydroxypropyl}carbamate

3NM

3NM
Name:	4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid
Formula:	C7 H10 N O6 P S
SMILES:	O=P(O)(O)OCCc1sc(nc1C)C(=O)O
InChi:	InChI=1S/C7H10NO6PS/c1-4-5(2-3-14-15(11,12)13)16-6(8-4)7(9)10/h2-3H2,1H3,(H,9,10)(H2,11,12,13)
Definition date:	2010-07-13
Last modified:	2011-06-04
Identifier:	4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazole-2-carboxylic acid

3NP

3NP
Name:	3-NITROPROPANOIC ACID
Formula:	C3 H5 N O4
SMILES:	[O-][N+](=O)CCC(=O)O
InChi:	InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)
Definition date:	2005-02-09
Last modified:	2011-06-04
Identifier:	3-nitropropanoic acid

3NW

3NW
Name:	1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-{2-[(1-methylethyl)amino]-1,3-thiazol-5-yl}pyrimidin-4-yl)benzyl]-3-ethylurea
Formula:	C24 H34 N8 O S
SMILES:	O=C(NCC)NCc1ccccc1c3nc(nc(c2sc(nc2)NC(C)C)c3)NCCN(C)C
InChi:	InChI=1S/C24H34N8OS/c1-6-25-23(33)27-14-17-9-7-8-10-18(17)19-13-20(21-15-28-24(34-21)29-16(2)3)31-22(30-19)26-11-12-32(4)5/h7-10,13,15-16H,6,11-12,14H2,1-5H3,(H,28,29)(H2,25,27,33)(H,26,30,31)
Definition date:	2010-07-14
Last modified:	2011-06-04
Identifier:	1-[2-(2-{[2-(dimethylamino)ethyl]amino}-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl)benzyl]-3-ethylurea

3NY

3NY
Name:	5-nitro-1H-benzotriazole
Formula:	C6 H4 N4 O2
SMILES:	[O-][N+](=O)c1cc2nnnc2cc1
InChi:	InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
Definition date:	2010-07-19
Last modified:	2011-06-04
Identifier:	5-nitro-1H-benzotriazole

3O0

3O0
Name:	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone
Formula:	C16 H11 Cl N4 O3 S
SMILES:	[O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(Cl)cc3
InChi:	InChI=1S/C16H11ClN4O3S/c17-10-4-6-11(7-5-10)19-16-20-15(18)14(25-16)13(22)9-2-1-3-12(8-9)21(23)24/h1-8H,18H2,(H,19,20)
Definition date:	2010-07-20
Last modified:	2011-06-04
Identifier:	{4-amino-2-[(4-chlorophenyl)amino]-1,3-thiazol-5-yl}(3-nitrophenyl)methanone

3OY

3OY
Name:	N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide
Formula:	C29 H34 Br N5 O7 S
SMILES:	O=C(N5C(C(=O)NC2(C(=O)NS(=O)(=O)C1CC1)CC2C=C)CC(Oc3nccc4c3cc(Br)cc4)C5)C(NC(=O)CC)C
InChi:	InChI=1S/C29H34BrN5O7S/c1-4-18-14-29(18,28(39)34-43(40,41)21-8-9-21)33-25(37)23-13-20(15-35(23)27(38)16(3)32-24(36)5-2)42-26-22-12-19(30)7-6-17(22)10-11-31-26/h4,6-7,10-12,16,18,20-21,23H,1,5,8-9,13-15H2,2-3H3,(H,32,36)(H,33,37)(H,34,39)/t16-,18-,20-,23+,29-/m1/s1
Definition date:	2010-09-24
Last modified:	2011-06-04
Identifier:	N-propanoyl-D-alanyl-(4R)-4-[(7-bromoisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide

3P1

3P1
Name:	8-[(quinolin-2-ylmethyl)amino]adenosine
Formula:	C20 H21 N7 O4
SMILES:	Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc5ccccc5n4)nc12
InChi:	InChI=1S/C20H21N7O4/c21-17-14-18(24-9-23-17)27(19-16(30)15(29)13(8-28)31-19)20(26-14)22-7-11-6-5-10-3-1-2-4-12(10)25-11/h1-6,9,13,15-16,19,28-30H,7-8H2,(H,22,26)(H2,21,23,24)/t13-,15-,16-,19-/m1/s1
Definition date:	2010-01-25
Last modified:	2011-06-04
Identifier:	(2R,3R,4S,5R)-2-[6-azanyl-8-(quinolin-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

3P5

3P5
Name:	(3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide
Formula:	C22 H26 Br N O4 S
SMILES:	O=S3(=O)CC(C(O)C(NCc1cccc(c1)C2CC2)C3)Cc4ccc(O)c(Br)c4
InChi:	InChI=1S/C22H26BrNO4S/c23-19-10-14(4-7-21(19)25)8-18-12-29(27,28)13-20(22(18)26)24-11-15-2-1-3-17(9-15)16-5-6-16/h1-4,7,9-10,16,18,20,22,24-26H,5-6,8,11-13H2/t18-,20+,22+/m1/s1
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	(3S,4S,5R)-3-(3-bromo-4-hydroxybenzyl)-5-[(3-cyclopropylbenzyl)amino]tetrahydro-2H-thiopyran-4-ol 1,1-dioxide

3PI

3PI
Name:	(1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)-2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY}PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE
Formula:	C17 H35 O19 P3
SMILES:	O=P(OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)OCC(OC(=O)CCC)COC(O)CCC)C1O)(O)O
InChi:	InChI=1S/C17H35O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-17-13(21)15(34-37(23,24)25)12(20)16(14(17)22)35-38(26,27)28/h9-10,12-18,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,10-,12-,13-,14-,15-,16+,17-/m1/s1
Definition date:	2005-06-15
Last modified:	2011-06-04
Identifier:	(1R)-2-{[(1R)-1-hydroxybutyl]oxy}-1-({[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}methyl)ethyl butanoate

3PL

3PL
Name:	3-PHENYLPROPANAL
Formula:	C9 H10 O
SMILES:	O=CCCc1ccccc1
InChi:	InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
Definition date:	2005-01-14
Last modified:	2011-06-04
Identifier:	3-phenylpropanal

3PS

3PS
Name:	4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide
Formula:	C16 H15 N5 O2
SMILES:	O=C(Nc1cnc(OC)cc1)c3c2nc(nc(N)c2ccc3)C
InChi:	InChI=1S/C16H15N5O2/c1-9-19-14-11(15(17)20-9)4-3-5-12(14)16(22)21-10-6-7-13(23-2)18-8-10/h3-8H,1-2H3,(H,21,22)(H2,17,19,20)
Definition date:	2010-12-07
Last modified:	2011-06-04
Identifier:	4-amino-N-(6-methoxypyridin-3-yl)-2-methylquinazoline-8-carboxamide

3Q0

3Q0
Name:	6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine
Formula:	C13 H15 N7
SMILES:	n1c2cc(ccc2c(N)n1)c3nc(nc(NCC)c3)N
InChi:	InChI=1S/C13H15N7/c1-2-16-11-6-9(17-13(15)18-11)7-3-4-8-10(5-7)19-20-12(8)14/h3-6H,2H2,1H3,(H3,14,19,20)(H3,15,16,17,18)
Definition date:	2011-01-18
Last modified:	2011-06-04
Identifier:	6-(3-amino-2H-indazol-6-yl)-N~4~-ethylpyrimidine-2,4-diamine

3Q1

3Q1
Name:	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine
Formula:	C15 H17 N7 O
SMILES:	n3c(nc(c2ccc1c(N)nnc1c2)cc3N4CCOCC4)N
InChi:	InChI=1S/C15H17N7O/c16-14-10-2-1-9(7-12(10)20-21-14)11-8-13(19-15(17)18-11)22-3-5-23-6-4-22/h1-2,7-8H,3-6H2,(H3,16,20,21)(H2,17,18,19)
Definition date:	2011-01-18
Last modified:	2011-06-04
Identifier:	6-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-2H-indazol-3-amine

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