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3MT

3MT
Name:	3-METHYLTHIAZOLIUM ION
Formula:	C4 H6 N S
SMILES:	s1cc[n+](c1)C
InChi:	InChI=1S/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	3-methyl-1,3-thiazol-3-ium

F32

F32
Name:	(5S)-5-{4-[(2S)-2-(1H-BENZIMIDAZOL-2-YL)-2-(1,3-BENZOTHIAZOL-2-YLAMINO)ETHYL]PHENYL}ISOTHIAZOLIDIN-3-ONE 1,1-DIOXIDE
Formula:	C25 H21 N5 O3 S2
SMILES:	O=C6NS(=O)(=O)C(c1ccc(cc1)CC(c2nc3ccccc3n2)Nc4nc5ccccc5s4)C6
InChi:	InChI=1S/C25H21N5O3S2/c31-23-14-22(35(32,33)30-23)16-11-9-15(10-12-16)13-20(24-26-17-5-1-2-6-18(17)27-24)29-25-28-19-7-3-4-8-21(19)34-25/h1-12,20,22H,13-14H2,(H,26,27)(H,28,29)(H,30,31)/t20-,22-/m0/s1
Definition date:	2006-05-21
Last modified:	2011-06-04
Identifier:	(5S)-5-{4-[(2S)-2-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-ylamino)ethyl]phenyl}isothiazolidin-3-one 1,1-dioxide

F34

F34
Name:	N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide
Formula:	C8 H16 N2 O4
SMILES:	O=C(NC1CNCC(O)C(O)C1O)C
InChi:	InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/t5-,6+,7+,8+/m0/s1
Definition date:	2008-12-17
Last modified:	2011-06-04
Identifier:	N-[(3S,4R,5R,6R)-4,5,6-trihydroxyazepan-3-yl]acetamide

3N1

3N1
Name:	(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid
Formula:	C11 H9 Cl O2 S
SMILES:	O=C(O)Cc2sc1ccc(Cl)cc1c2C
InChi:	InChI=1S/C11H9ClO2S/c1-6-8-4-7(12)2-3-9(8)15-10(6)5-11(13)14/h2-4H,5H2,1H3,(H,13,14)
Definition date:	2010-05-19
Last modified:	2011-06-04
Identifier:	(5-chloro-3-methyl-1-benzothiophen-2-yl)acetic acid

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

F3B

F3B
Name:	1,3,5-trichloro-2,4,6-trifluorobenzene
Formula:	C6 Cl3 F3
SMILES:	Clc1c(F)c(Cl)c(F)c(Cl)c1F
InChi:	InChI=1S/C6Cl3F3/c7-1-4(10)2(8)6(12)3(9)5(1)11
Definition date:	2008-07-16
Last modified:	2011-06-04
Identifier:	1,3,5-trichloro-2,4,6-trifluorobenzene

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

F3F

F3F
Name:	S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE
Formula:	C16 H8 F3 N3 O2 S
SMILES:	FC(F)(F)c3nnc(SC(=O)c2oc(C#Cc1ccccc1)cc2)n3
InChi:	InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
Definition date:	2006-05-16
Last modified:	2011-06-04
Identifier:	S-[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl] 5-(phenylethynyl)furan-2-carbothioate

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

3NF

3NF
Name:	N-acetyl-L-tyrosine
Formula:	C11 H13 N O4
SMILES:	O=C(O)C(NC(=O)C)Cc1ccc(O)cc1
InChi:	InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
Definition date:	2010-06-11
Last modified:	2011-06-04
Identifier:	N-acetyl-L-tyrosine

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

3NI

3NI
Name:	NICKEL (III) ION
Formula:	Ni
SMILES:	[Ni+3]
InChi:	InChI=1S/Ni/q+3
Definition date:	2003-07-22
Last modified:	2011-06-04
Identifier:	nickel(3+)

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

3NT

3NT
Name:	3-NITROTOLUENE
Formula:	C7 H7 N O2
SMILES:	O=[N+]([O-])c1cccc(c1)C
InChi:	InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
Definition date:	2005-03-15
Last modified:	2011-06-04
Identifier:	1-methyl-3-nitrobenzene

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

3O3

3O3
Name:	N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid
Formula:	C9 H16 N2 O6
SMILES:	O=C(O)C(NCCC(N)C(=O)O)CCC(=O)O
InChi:	InChI=1S/C9H16N2O6/c10-5(8(14)15)3-4-11-6(9(16)17)1-2-7(12)13/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
Definition date:	2010-08-02
Last modified:	2011-06-04
Identifier:	N-[(3S)-3-amino-3-carboxypropyl]-L-glutamic acid

F4C

F4C
Name:	2-(4-fluorophenyl)-3-oxo-6-pyridin-4-yl-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide
Formula:	C24 H16 F4 N4 O2
SMILES:	FC(F)(F)c1ccccc1CNC(=O)C=2C(=O)N(N=C(C=2)c3ccncc3)c4ccc(F)cc4
InChi:	InChI=1S/C24H16F4N4O2/c25-17-5-7-18(8-6-17)32-23(34)19(13-21(31-32)15-9-11-29-12-10-15)22(33)30-14-16-3-1-2-4-20(16)24(26,27)28/h1-13H,14H2,(H,30,33)
Definition date:	2009-10-05
Last modified:	2011-06-04
Identifier:	2-(4-fluorophenyl)-3-oxo-6-(pyridin-4-yl)-N-[2-(trifluoromethyl)benzyl]-2,3-dihydropyridazine-4-carboxamide

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