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QNC

QNC
Name:	quinoline-2-carboxylic acid
Formula:	C10 H7 N O2
SMILES:	O=C(O)c1nc2ccccc2cc1
InChi:	InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	quinoline-2-carboxylic acid

3JZ

3JZ
Name:	N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide
Formula:	C22 H21 F3 N6 O3 S
SMILES:	O=S(=O)(N(c1ccccc1CNc2nc(ncc2C(F)(F)F)Nc3cc4c(cc3)NC(=O)C4)C)C
InChi:	InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)
Definition date:	2009-02-04
Last modified:	2011-06-04
Identifier:	N-methyl-N-{2-[({2-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl}amino)methyl]phenyl}methanesulfonamide

3KC

3KC
Name:	3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol
Formula:	C20 H12 Cl N3 O
SMILES:	Clc5cc(O)ccc5C1=Nc4c(c2c3c1cnc3ncc2)cccc4
InChi:	InChI=1S/C20H12ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,25H,(H,22,23)
Definition date:	2009-10-22
Last modified:	2011-06-04
Identifier:	3-chloro-4-(4H-3,4,7-triazadibenzo[cd,f]azulen-6-yl)phenol

QQ1

QQ1
Name:	2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE
Formula:	C21 H22 N6 S
SMILES:	n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N
InChi:	InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24)
Definition date:	2009-08-18
Last modified:	2011-06-04
Identifier:	2-[1-(cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine

QQ2

QQ2
Name:	[(2-CHLORO-5-METHYLPHENYL){6-[(4-{[(2R)-3-(DIMETHYLAMINO)-2-HYDROXYPROPYL]OXY}PHENYL)AMINO]PYRIMIDIN-4-YL}AMINO]ACETONITRILE
Formula:	C24 H27 Cl N6 O2
SMILES:	Clc1ccc(cc1N(c3ncnc(Nc2ccc(OCC(O)CN(C)C)cc2)c3)CC#N)C
InChi:	InChI=1S/C24H27ClN6O2/c1-17-4-9-21(25)22(12-17)31(11-10-26)24-13-23(27-16-28-24)29-18-5-7-20(8-6-18)33-15-19(32)14-30(2)3/h4-9,12-13,16,19,32H,11,14-15H2,1-3H3,(H,27,28,29)/t19-/m1/s1
Definition date:	2006-06-26
Last modified:	2011-06-04
Identifier:	[(2-chloro-5-methylphenyl){6-[(4-{[(2R)-3-(dimethylamino)-2-hydroxypropyl]oxy}phenyl)amino]pyrimidin-4-yl}amino]acetonitrile

QQ7

QQ7
Name:	cucurbit[7]uril
Formula:	C42 H42 N28 O14
SMILES:	O=C1[N]2C[N]3C4C5[N](C[N]6C7C8[N](C[N]9C%10C%11[N](C[N]%12C%13C%14[N](C[N]%15C%16C%17[N](C[N]%18C%19C%20[N](C[N]1C%21C2N%22CN4C(=O)N5CN7C(=O)N8CN%10C(=O)N%11CN%13C(=O)N%14CN%16C(=O)N%17CN%19C(=O)N%20CN%21C%22=O)C%18=O)C%15=O)C%12=O)C9=O)C6=O)C3=O
InChi:	InChI=1S/C42H42N28O14/c71-29-43-1-44-16-18-48(30(44)72)4-52-20-22-56(34(52)76)8-60-24-26-64(38(60)80)12-68-28-27-67(41(68)83)11-63-25-23-59(37(63)79)7-55-21-19-51(33(55)75)3-47(29)17-15(43)45-2-46(16)32(74)50(18)6-54(20)36(78)58(22)10-62(24)40(82)66(26)14-70(28)42(84)69(27)13-65(25)39(81)61(23)9-57(21)35(77)53(19)5-49(17)31(45)73/h15-28H,1-14H2/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26-,27-,28+
Definition date:	2010-02-01
Last modified:	2011-06-04

QQQ

QQQ
Name:	1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid
Formula:	C10 H12 N2 O3 S
SMILES:	O=S(=O)(O)c2nc1ccccc1n2C(C)C
InChi:	InChI=1S/C10H12N2O3S/c1-7(2)12-9-6-4-3-5-8(9)11-10(12)16(13,14)15/h3-7H,1-2H3,(H,13,14,15)
Definition date:	2009-03-17
Last modified:	2011-06-04
Identifier:	1-(1-methylethyl)-1H-benzimidazole-2-sulfonic acid

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

QSI

QSI
Name:	5'-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADENOSINE
Formula:	C15 H22 N8 O8 S
SMILES:	O=C(N)CCC(N)C(=O)NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C15H22N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25-26H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/t6-,7+,10+,11+,15+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-O-(L-glutaminylsulfamoyl)adenosine

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

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