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BO5

BO5
Name:	(9E)-19-CHLORANYL-13-METHYL-16,18-BIS(OXIDANYL)-13-AZABICYCLO[13.4.0]NONADECA-1(15),9,16,18-TETRAENE-3,14-DIONE
Formula:	C19 H24 Cl N O4
SMILES:	O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCCCC=CCCN2C
InChi:	InChI=1S/C19H24ClNO4/c1-21-10-8-6-4-2-3-5-7-9-13(22)11-14-17(19(21)25)15(23)12-16(24)18(14)20/h4,6,12,23-24H,2-3,5,7-11H2,1H3/b6-4+
Definition date:	2013-11-08
Last modified:	2014-09-05
Release date:	2014-01-29
Identifier:	(5E)-14-chloro-15,17-dihydroxy-2-methyl-2,3,4,7,8,9,10,11-octahydro-1H-2-benzazacyclopentadecine-1,12(13H)-dione

BR8

BR8
Name:	BARBITURIC ACID
Formula:	C4 H4 N2 O3
SMILES:	O=C1NC(=O)NC(=O)C1
InChi:	InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)
Definition date:	2012-12-19
Last modified:	2014-09-05
Release date:	2013-05-22
Identifier:	pyrimidine-2,4,6(1H,3H,5H)-trione

A8P

A8P
Name:	8-n-octylamino-adenosine diphosphate hydroxypyrrolidinediol
Formula:	C23 H42 N7 O12 P2
SMILES:	O=P(OCC1[NH2+]CC(O)C1O)(O)OP(=O)(O)OCC4OC(n3c(nc2c(ncnc23)N)NCCCCCCCC)C(O)C4O
InChi:	InChI=1S/C23H41N7O12P2/c1-2-3-4-5-6-7-8-25-23-29-16-20(24)27-12-28-21(16)30(23)22-19(34)18(33)15(41-22)11-40-44(37,38)42-43(35,36)39-10-13-17(32)14(31)9-26-13/h12-15,17-19,22,26,31-34H,2-11H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,24,27,28)/p+1/t13-,14+,15-,17-,18-,19-,22-/m1/s1
Definition date:	2012-07-10
Last modified:	2014-09-05
Release date:	2012-12-14
Identifier:	5'-O-[(S)-{[(R)-{[(2R,3R,4S)-3,4-dihydroxypyrrolidinium-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-8-(octylamino)adenosine

A9T

A9T
Name:	2-(4-{[1-(4-CHLOROBENZYL)PIPERIDIN-4-YL]METHOXY}PHENYL)-1H-BENZIMIDAZOLE-5-CARBOXAMIDE
Formula:	C27 H27 Cl N4 O2
SMILES:	O=C(N)c1cc2nc(nc2cc1)c5ccc(OCC4CCN(Cc3ccc(Cl)cc3)CC4)cc5
InChi:	InChI=1S/C27H27ClN4O2/c28-22-6-1-18(2-7-22)16-32-13-11-19(12-14-32)17-34-23-8-3-20(4-9-23)27-30-24-10-5-21(26(29)33)15-25(24)31-27/h1-10,15,19H,11-14,16-17H2,(H2,29,33)(H,30,31)
Definition date:	2011-11-28
Last modified:	2014-09-05
Release date:	2012-10-05
Identifier:	2-(4-{[1-(4-chlorobenzyl)piperidin-4-yl]methoxy}phenyl)-1H-benzimidazole-5-carboxamide

A9U

A9U
Name:	2-{4-[(1-BENZYLPIPERIDIN-4-YL)METHOXY]PHENYL}-1H-BENZIMIDAZOLE-6-CARBOXAMIDE
Formula:	C27 H28 N4 O2
SMILES:	O=C(N)c1ccc2nc(nc2c1)c5ccc(OCC4CCN(Cc3ccccc3)CC4)cc5
InChi:	InChI=1S/C27H28N4O2/c28-26(32)22-8-11-24-25(16-22)30-27(29-24)21-6-9-23(10-7-21)33-18-20-12-14-31(15-13-20)17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17-18H2,(H2,28,32)(H,29,30)
Definition date:	2011-11-28
Last modified:	2014-09-05
Release date:	2012-10-05
Identifier:	2-{4-[(1-benzylpiperidin-4-yl)methoxy]phenyl}-1H-benzimidazole-6-carboxamide

AAV

AAV
Name:	N-isoxazol-3-yl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxo-quinazolin-3-yl]benzamide
Formula:	C24 H24 N6 O3
SMILES:	O=C(c4ccc(c(N3C=Nc2ccc(N1CCN(C)CC1)cc2C3=O)c4)C)Nc5nocc5
InChi:	InChI=1S/C24H24N6O3/c1-16-3-4-17(23(31)26-22-7-12-33-27-22)13-21(16)30-15-25-20-6-5-18(14-19(20)24(30)32)29-10-8-28(2)9-11-29/h3-7,12-15H,8-11H2,1-2H3,(H,26,27,31)
Definition date:	2011-12-01
Last modified:	2014-09-05
Identifier:	4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]-N-(1,2-oxazol-3-yl)benzamide

AE8

AE8
Name:	(S)-4-((4-(((2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)methyl)amino)piperidin-1-yl)methyl)-3-fluoro-4-hydroxy-4H-pyrrolo[3,2,1-de][1,5]naphthyridin-7(5H)-one
Formula:	C24 H26 F N5 O4
SMILES:	Fc1c3c2c(nc1)C=CC(=O)N2CC3(O)CN6CCC(NCc5ncc4OCCOc4c5)CC6
InChi:	InChI=1S/C24H26FN5O4/c25-17-11-28-18-1-2-21(31)30-14-24(32,22(17)23(18)30)13-29-5-3-15(4-6-29)26-10-16-9-19-20(12-27-16)34-8-7-33-19/h1-2,9,11-12,15,26,32H,3-8,10,13-14H2/t24-/m0/s1
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-08-07
Identifier:	(4S)-4-({4-[(2,3-dihydro[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)amino]piperidin-1-yl}methyl)-3-fluoro-4-hydroxy-4,5-dihydro-7H-pyrrolo[3,2,1-de][1,5]naphthyridin-7-one

AKH

AKH
Name:	1-BENZOFURAN-7-CARBOXYLIC ACID
Formula:	C9 H6 O3
SMILES:	O=C(O)c2cccc1c2occ1
InChi:	InChI=1S/C9H6O3/c10-9(11)7-3-1-2-6-4-5-12-8(6)7/h1-5H,(H,10,11)
Definition date:	2012-02-07
Last modified:	2014-09-05
Identifier:	1-benzofuran-7-carboxylic acid

BU6

BU6
Name:	5-chloro-2-fluoro-N-[1-(4-piperidyl)pyrazol-4-yl]benzenesulfonamide
Formula:	C14 H16 Cl F N4 O2 S
SMILES:	Clc1cc(c(F)cc1)S(=O)(=O)Nc2cn(nc2)C3CCNCC3
InChi:	InChI=1S/C14H16ClFN4O2S/c15-10-1-2-13(16)14(7-10)23(21,22)19-11-8-18-20(9-11)12-3-5-17-6-4-12/h1-2,7-9,12,17,19H,3-6H2
Definition date:	2013-06-25
Last modified:	2014-09-05
Release date:	2014-07-16
Identifier:	5-chloro-2-fluoro-N-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]benzenesulfonamide

BZ0

BZ0
Name:	N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
Formula:	C18 H16 N4 O3
SMILES:	O=C(c1ccccc1)NC2=C(N)N(C(=O)NC2=O)Cc3ccccc3
InChi:	InChI=1S/C18H16N4O3/c19-15-14(20-16(23)13-9-5-2-6-10-13)17(24)21-18(25)22(15)11-12-7-3-1-4-8-12/h1-10H,11,19H2,(H,20,23)(H,21,24,25)
Definition date:	2012-07-18
Last modified:	2014-09-05
Release date:	2013-05-29
Identifier:	N-(6-amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide

BZ5

BZ5
Name:	(1R,2R,4S,5R)-2-(benzo[b]thiophen-5-yl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
Formula:	C16 H16 O6 S
SMILES:	O=C(O)C1(O)CC(O)C(O)C(=O)C1Cc3cc2c(scc2)cc3
InChi:	InChI=1S/C16H16O6S/c17-11-7-16(22,15(20)21)10(13(18)14(11)19)6-8-1-2-12-9(5-8)3-4-23-12/h1-5,10-11,14,17,19,22H,6-7H2,(H,20,21)/t10-,11+,14-,16+/m0/s1
Definition date:	2012-08-14
Last modified:	2014-09-05
Release date:	2012-12-14
Identifier:	(1R,2R,4S,5R)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-3-oxocyclohexanecarboxylic acid

C1V

C1V
Name:	3-[4-(2-hydroxyphenyl)phenyl]-4-oxidanyl-6-oxidanylidene-7H-thieno[2,3-b]pyridine-5-carbonitrile
Formula:	C20 H12 N2 O3 S
SMILES:	N#CC4=C(O)c1c(scc1c3ccc(c2ccccc2O)cc3)NC4=O
InChi:	InChI=1S/C20H12N2O3S/c21-9-14-18(24)17-15(10-26-20(17)22-19(14)25)12-7-5-11(6-8-12)13-3-1-2-4-16(13)23/h1-8,10,23H,(H2,22,24,25)
Definition date:	2013-11-14
Last modified:	2014-09-05
Release date:	2013-12-25
Identifier:	4-hydroxy-3-(2'-hydroxybiphenyl-4-yl)-6-oxo-6,7-dihydrothieno[2,3-b]pyridine-5-carbonitrile

C2T

C2T
Name:	3-(1-Ethyl-1,1-dimethylhydrazin-1-ium-2-yl)propanoic acid
Formula:	C7 H17 N2 O2
SMILES:	O=C(O)CCN[N+](C)(C)CC
InChi:	InChI=1S/C7H16N2O2/c1-4-9(2,3)8-6-5-7(10)11/h8H,4-6H2,1-3H3/p+1
Definition date:	2013-04-02
Last modified:	2014-09-05
Release date:	2014-04-16
Identifier:	2-(2-carboxyethyl)-1-ethyl-1,1-dimethylhydrazinium

C3F

C3F
Name:	3-[7,8-dimethyl-2,4-bis(oxidanylidene)benzo[g]pteridin-10-yl]propylcarbamic acid
Formula:	C16 H17 N5 O4
SMILES:	O=C(O)NCCCN2C3=NC(=O)NC(=O)C3=Nc1cc(c(cc12)C)C
InChi:	InChI=1S/C16H17N5O4/c1-8-6-10-11(7-9(8)2)21(5-3-4-17-16(24)25)13-12(18-10)14(22)20-15(23)19-13/h6-7,17H,3-5H2,1-2H3,(H,24,25)(H,20,22,23)
Definition date:	2012-07-16
Last modified:	2014-09-05
Release date:	2013-05-29
Identifier:	[3-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)propyl]carbamic acid

C54

C54
Name:	(1R)-cyclopent-2-ene-1-carboxylic acid
Formula:	C6 H8 O2
SMILES:	O=C(O)C1C=CCC1
InChi:	InChI=1S/C6H8O2/c7-6(8)5-3-1-2-4-5/h1,3,5H,2,4H2,(H,7,8)/t5-/m0/s1
Definition date:	2012-03-15
Last modified:	2014-09-05
Identifier:	(1R)-cyclopent-2-ene-1-carboxylic acid

C56

C56
Name:	4-(DIMETHYLAMINO)-N-{[(2R)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Formula:	C17 H26 N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
InChi:	InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m1/s1
Definition date:	2011-09-22
Last modified:	2014-09-05
Identifier:	4-(dimethylamino)-N-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

C57

C57
Name:	4-(DIMETHYLAMINO)-N-{[(2S)-1-ETHYLPYRROLIDIN-2-YL]METHYL}-2-METHOXY-5-NITROBENZAMIDE
Formula:	C17 H26 N4 O4
SMILES:	[O-][N+](=O)c1cc(c(OC)cc1N(C)C)C(=O)NCC2N(CC)CCC2
InChi:	InChI=1S/C17H26N4O4/c1-5-20-8-6-7-12(20)11-18-17(22)13-9-15(21(23)24)14(19(2)3)10-16(13)25-4/h9-10,12H,5-8,11H2,1-4H3,(H,18,22)/t12-/m0/s1
Definition date:	2011-09-22
Last modified:	2014-09-05
Identifier:	4-(dimethylamino)-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-methoxy-5-nitrobenzamide

04N

04N
Name:	2-amino-2-deoxy-4,6-O-(phenylmethylidene)-alpha-D-glucopyranose
Formula:	C13 H17 N O5
SMILES:	O1C(O)C(N)C(O)C2OC(OCC12)c3ccccc3
InChi:	InChI=1S/C13H17NO5/c14-9-10(15)11-8(18-12(9)16)6-17-13(19-11)7-4-2-1-3-5-7/h1-5,8-13,15-16H,6,14H2/t8-,9-,10-,11-,12+,13-/m1/s1
Definition date:	2012-07-26
Last modified:	2014-09-05
Release date:	2013-08-07
Identifier:	2-amino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranose

04O

04O
Name:	2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose
Formula:	C15 H21 N O5
SMILES:	O1C(O)C(N)C(O)C2OC(OCC12)CCc3ccccc3
InChi:	InChI=1S/C15H21NO5/c16-12-13(17)14-10(20-15(12)18)8-19-11(21-14)7-6-9-4-2-1-3-5-9/h1-5,10-15,17-18H,6-8,16H2/t10-,11-,12-,13-,14-,15+/m1/s1
Definition date:	2012-07-26
Last modified:	2014-09-05
Release date:	2013-08-07
Identifier:	2-amino-2-deoxy-4,6-O-[(1R)-3-phenylpropylidene]-alpha-D-glucopyranose

056

056
Name:	3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID
Formula:	C15 H12 Cl2 O2 S
SMILES:	Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2
InChi:	InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19)
Definition date:	2011-06-04
Last modified:	2014-09-05
Identifier:	3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}benzoic acid

05R

05R
Name:	2-(3,4-dichlorophenyl)ethanoic acid
Formula:	C8 H6 Cl2 O2
SMILES:	Clc1ccc(cc1Cl)CC(=O)O
InChi:	InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
Definition date:	2012-10-26
Last modified:	2014-09-05
Release date:	2013-03-27
Identifier:	(3,4-dichlorophenyl)acetic acid

08C

08C
Name:	2-(4-methoxyphenyl)-3,4-dihydroquinazolin-4-one
Formula:	C15 H12 N2 O2
SMILES:	O=C2c3ccccc3N=C(c1ccc(OC)cc1)N2
InChi:	InChI=1S/C15H12N2O2/c1-19-11-8-6-10(7-9-11)14-16-13-5-3-2-4-12(13)15(18)17-14/h2-9H,1H3,(H,16,17,18)
Definition date:	2013-06-20
Last modified:	2014-09-05
Release date:	2013-10-30
Identifier:	2-(4-methoxyphenyl)quinazolin-4(3H)-one

0BT

0BT
Name:	1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
Formula:	C17 H18 I N2 O8 P
SMILES:	O=C1C(=CN(C(=O)N1)C4OC2C(OC(OC2)(c3ccc(I)cc3)P(=O)(O)O)C4)C
InChi:	InChI=1S/C17H18IN2O8P/c1-9-7-20(16(22)19-15(9)21)14-6-12-13(27-14)8-26-17(28-12,29(23,24)25)10-2-4-11(18)5-3-10/h2-5,7,12-14H,6,8H2,1H3,(H,19,21,22)(H2,23,24,25)/t12-,13-,14-,17-/m1/s1
Definition date:	2011-11-21
Last modified:	2014-09-05
Release date:	2014-09-10
Identifier:	1-{2-deoxy-3,5-O-[(4-iodophenyl)(phosphono)methylidene]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CAW

CAW
Name:	N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]naphthalene-1-carboxamide
Formula:	C18 H20 N2 O7
SMILES:	O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c3c2ccccc2ccc3
InChi:	InChI=1S/C18H20N2O7/c21-8-12-13(22)14(23)15(24)17(27-12)20-18(26)19-16(25)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-15,17,21-24H,8H2,(H2,19,20,25,26)/t12-,13-,14+,15-,17-/m1/s1
Definition date:	2012-11-21
Last modified:	2014-09-05
Release date:	2013-12-11
Identifier:	N-[(naphthalen-1-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine

CI1

CI1
Name:	(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid
Formula:	C23 H24 Cl N O6 S
SMILES:	O=S(=O)(N2CCCC(C(=O)C=C(/O)C(=O)O)(Cc1ccc(Cl)cc1)C2)Cc3ccccc3
InChi:	InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-/t23-/m0/s1
Definition date:	2012-06-04
Last modified:	2014-09-05
Release date:	2012-08-24
Identifier:	(2Z)-4-[(3S)-1-(benzylsulfonyl)-3-(4-chlorobenzyl)piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

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