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3M2

3M2
Name:	(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one
Formula:	C11 H9 Br2 N3 O2
SMILES:	O=C2N=C(N)N(C/2=C/c1cc(Br)c(O)c(Br)c1)C
InChi:	InChI=1S/C11H9Br2N3O2/c1-16-8(10(18)15-11(16)14)4-5-2-6(12)9(17)7(13)3-5/h2-4,17H,1H3,(H2,14,15,18)/b8-4-
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	(5Z)-2-amino-5-(3,5-dibromo-4-hydroxybenzylidene)-1-methyl-1,5-dihydro-4H-imidazol-4-one

3M3

3M3
Name:	4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole
Formula:	C14 H17 F N2 O
SMILES:	Fc2ccccc2OCCCc1c(nnc1C)C
InChi:	InChI=1S/C14H17FN2O/c1-10-12(11(2)17-16-10)6-5-9-18-14-8-4-3-7-13(14)15/h3-4,7-8H,5-6,9H2,1-2H3,(H,16,17)
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	4-[3-(2-fluorophenoxy)propyl]-3,5-dimethyl-1H-pyrazole

3M4

3M4
Name:	4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine
Formula:	C15 H13 N3 O2
SMILES:	n3ccc(c1nc(on1)c2ccccc2OCC)cc3
InChi:	InChI=1S/C15H13N3O2/c1-2-19-13-6-4-3-5-12(13)15-17-14(18-20-15)11-7-9-16-10-8-11/h3-10H,2H2,1H3
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	4-[5-(2-ethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine

3RM

3RM
Name:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine
Formula:	C14 H19 Br N6 O
SMILES:	Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3
InChi:	InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)
Definition date:	2011-07-19
Last modified:	2011-08-19
Identifier:	5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine

5BO

5BO
Name:	5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:	C20 H27 Br N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=C(Br)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C20H27BrN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
Definition date:	2011-07-06
Last modified:	2011-08-19
Identifier:	5-bromo-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

5CO

5CO
Name:	5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:	C20 H27 Cl N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=C(Cl)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C20H27ClN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
Definition date:	2011-07-06
Last modified:	2011-08-19
Identifier:	5-chloro-6-ethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

5FO

5FO
Name:	6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one
Formula:	C20 H27 F N4 O4 S
SMILES:	O=S(=O)(c2cc(C1=NC(=C(F)C(=O)N1)CC)c(OCCC)cc2)N3CCN(C)CC3
InChi:	InChI=1S/C20H27FN4O4S/c1-4-12-29-17-7-6-14(30(27,28)25-10-8-24(3)9-11-25)13-15(17)19-22-16(5-2)18(21)20(26)23-19/h6-7,13H,4-5,8-12H2,1-3H3,(H,22,23,26)
Definition date:	2011-07-06
Last modified:	2011-08-19
Identifier:	6-ethyl-5-fluoro-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one

MW5

MW5
Name:	6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
Formula:	C12 H9 Cl N4 O
SMILES:	ClC=2N=C1NC=NN1C(=O)C=2Cc3ccccc3
InChi:	InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7H,6H2,(H,14,15,16)
Definition date:	2011-03-11
Last modified:	2011-08-19
Identifier:	6-benzyl-5-chloro[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one

613

613
Name:	4-(4-chlorophenyl)piperazine-1-carboximidamide
Formula:	C11 H15 Cl N4
SMILES:	Clc2ccc(N1CCN(C(=[N@H])N)CC1)cc2
InChi:	InChI=1S/C11H15ClN4/c12-9-1-3-10(4-2-9)15-5-7-16(8-6-15)11(13)14/h1-4H,5-8H2,(H3,13,14)
Definition date:	2011-07-20
Last modified:	2011-08-19
Identifier:	4-(4-chlorophenyl)piperazine-1-carboximidamide

6BC

6BC
Name:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula:	C14 H9 Cl N4 O
SMILES:	Oc1n2ncc(C#N)c2nc(Cl)c1Cc3ccccc3
InChi:	InChI=1S/C14H9ClN4O/c15-12-11(6-9-4-2-1-3-5-9)14(20)19-13(18-12)10(7-16)8-17-19/h1-5,8,20H,6H2
Definition date:	2011-03-11
Last modified:	2011-08-19
Identifier:	5-chloro-7-hydroxy-6-(phenylmethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile

6PB

6PB
Name:	6-(3-bromophenyl)-7H-purin-2-amine
Formula:	C11 H8 Br N5
SMILES:	Brc3cccc(c1nc(nc2ncnc12)N)c3
InChi:	InChI=1S/C11H8BrN5/c12-7-3-1-2-6(4-7)8-9-10(15-5-14-9)17-11(13)16-8/h1-5H,(H3,13,14,15,16,17)
Definition date:	2011-03-07
Last modified:	2011-08-19
Identifier:	6-(3-bromophenyl)-7H-purin-2-amine

03D

03D
Name:	(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide
Formula:	C30 H49 N O5
SMILES:	O=C(NC(CC1CCCCC1)C(O)C(O)CC(C)C)C(CC2CC2)CC(O)C(O)Cc3ccccc3
InChi:	InChI=1S/C30H49NO5/c1-20(2)15-28(34)29(35)25(17-21-9-5-3-6-10-21)31-30(36)24(16-23-13-14-23)19-27(33)26(32)18-22-11-7-4-8-12-22/h4,7-8,11-12,20-21,23-29,32-35H,3,5-6,9-10,13-19H2,1-2H3,(H,31,36)/t24-,25+,26+,27+,28+,29-/m1/s1
Definition date:	2011-08-12
Last modified:	2011-08-19
Identifier:	(2R,4S,5S)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(cyclopropylmethyl)-4,5-dihydroxy-6-phenylhexanamide

DOY

DOY
Name:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid
Formula:	C17 H15 N O3 S
SMILES:	O=C(O)CN2c3c(SC(c1ccccc1)CC2=O)cccc3
InChi:	InChI=1S/C17H15NO3S/c19-16-10-15(12-6-2-1-3-7-12)22-14-9-5-4-8-13(14)18(16)11-17(20)21/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
Definition date:	2010-10-09
Last modified:	2011-08-19
Identifier:	[(2S)-4-oxo-2-phenyl-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl]acetic acid

LOS

LOS
Name:	LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
Formula:	C23 H19 N6 Os
SMILES:	n1ccn(c1)[Os+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67
InChi:	InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10
Definition date:	2001-10-03
Last modified:	2011-08-15
Identifier:	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)osmium(2+)

IME

IME
Name:	TETRA(IMIDAZOLE)DIAQUACOPPER (II)
Formula:	C12 H16 Cu N8 O2
SMILES:	n1ccn(c1)[Cu](n2ccnc2)(O)(O)(n3ccnc3)n4ccnc4
InChi:	InChI=1S/4C3H3N2.Cu.2H2O/c4*1-2-5-3-4-1
Definition date:	2001-10-03
Last modified:	2011-08-15
Identifier:	diaqua(tetra-1H-imidazol-1-yl)copper

DOS

DOS
Name:	DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE OSMIUM (II)
Formula:	C23 H19 N6 Os
SMILES:	n1ccn(c1)[Os+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67
InChi:	InChI=1S/2C10H8N2.C3H3N2.Os/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10
Definition date:	2001-10-03
Last modified:	2011-08-15
Identifier:	bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)osmium(2+)

YKN

YKN
Name:	2-[DIFLUORO-[(4-METHYL-PYRIMIDINYL)-THIO]METHYL]-BENZOXAZOLE
Formula:	C13 H9 F2 N3 O S
SMILES:	FC(F)(Sc1nc(ccn1)C)c2nc3ccccc3o2
InChi:	InChI=1S/C13H9F2N3OS/c1-8-6-7-16-12(17-8)20-13(14,15)11-18-9-4-2-3-5-10(9)19-11/h2-7H,1H3
Definition date:	2011-05-31
Last modified:	2011-08-12
Identifier:	2-{difluoro[(4-methylpyrimidin-2-yl)sulfanyl]methyl}-1,3-benzoxazole

XVE

XVE
Name:	PHENYLMETHYL N-[(2S)-4-CHLORO-3-OXO-1-PHENYL-BUTAN-2-YL]CARBAMATE
Formula:	C18 H18 Cl N O3
SMILES:	ClCC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C18H18ClNO3/c19-12-17(21)16(11-14-7-3-1-4-8-14)20-18(22)23-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
Definition date:	2010-11-18
Last modified:	2011-08-12
Identifier:	phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate

VH1

VH1
Name:	2-(4-AMINOBENZYL)-1,3-DIOXO-2,3-DIHYDRO-1H-BENZO[DE]ISOQUINOLINE-5-SULFONATE
Formula:	C19 H13 N2 O5 S
SMILES:	Nc1ccc(CN2C(=O)c3cccc4cc(cc(C2=O)c34)[S](O)(=O)=O)cc1
InChi:	InChI=1S/C19H14N2O5S/c20-13-6-4-11(5-7-13)10-21-18(22)15-3-1-2-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23/h1-9H,10,20H2,(H,24,25,26)/p-1
Definition date:	2010-11-25
Last modified:	2011-08-12

HQN

HQN
Name:	benzene-1,2,4-triol
Formula:	C6 H6 O3
SMILES:	Oc1cc(O)c(O)cc1
InChi:	InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
Definition date:	2010-08-05
Last modified:	2011-08-12
Identifier:	benzene-1,2,4-triol

G89

G89
Name:	(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C29 H40 N2 O8 S
SMILES:	O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC3CC2C(OCC2O)C3)Cc4ccccc4
InChi:	InChI=1S/C29H40N2O8S/c1-19(2)16-31(40(35,36)23-11-9-21(37-3)10-12-23)17-26(32)25(13-20-7-5-4-6-8-20)30-29(34)39-22-14-24-27(33)18-38-28(24)15-22/h4-12,19,22,24-28,32-33H,13-18H2,1-3H3,(H,30,34)/t22-,24-,25+,26-,27+,28-/m1/s1
Definition date:	2011-07-28
Last modified:	2011-08-12
Identifier:	(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

2IA

2IA
Name:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 I N5 O6 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(I)C3O
InChi:	InChI=1S/C10H13IN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4?,5-,7-,10-/m1/s1
Definition date:	2011-06-10
Last modified:	2011-08-12
Identifier:	2'-deoxy-2'-iodoadenosine 5'-(dihydrogen phosphate)

TD1

TD1
Name:	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine
Formula:	C13 H16 N2 O8
SMILES:	O=C(O)C(NC(=O)c1cccc(O)c1O)COC(=O)C(N)CO
InChi:	InChI=1S/C13H16N2O8/c14-7(4-16)13(22)23-5-8(12(20)21)15-11(19)6-2-1-3-9(17)10(6)18/h1-3,7-8,16-18H,4-5,14H2,(H,15,19)(H,20,21)/t7-,8-/m0/s1
Definition date:	2011-08-05
Last modified:	2011-08-12
Identifier:	O-[(2S)-2-amino-3-hydroxypropanoyl]-N-(2,3-dihydroxybenzoyl)-L-serine

BR2

BR2
Name:	2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide
Formula:	C20 H15 F2 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1)Nc2ccc(F)c(c2F)C(=O)NC3C=C4C(OC)=NN=C4N=C3
InChi:	InChI=1S/C20H15F2N5O4S/c1-31-20-13-9-11(10-23-18(13)25-26-20)24-19(28)16-14(21)7-8-15(17(16)22)27-32(29,30)12-5-3-2-4-6-12/h2-11,27H,1H3,(H,24,28)/t11-/m0/s1
Definition date:	2011-06-29
Last modified:	2011-08-12
Identifier:	2,6-difluoro-N-[(5S)-3-methoxy-5H-pyrazolo[3,4-b]pyridin-5-yl]-3-[(phenylsulfonyl)amino]benzamide

CB7

CB7
Name:	(1R,4S,5R)-3-(BENZO[b]THIOPHEN-5-YL)METHOXY-2-(BENZO[b]THIOPHEN-5-YL)METHYL-1,4,5-TRIHYDROXYCYCLOHEX-2-ENE-1-CARBOXYLATE
Formula:	C25 H22 O6 S2
SMILES:	O[CH]1C[C](O)(C(O)=O)C(=C(OCc2ccc3sccc3c2)[CH]1O)Cc4ccc5sccc5c4
InChi:	InChI=1S/C25H22O6S2/c26-19-12-25(30,24(28)29)18(11-14-1-3-20-16(9-14)5-7-32-20)23(22(19)27)31-13-15-2-4-21-17(10-15)6-8-33-21/h1-10,19,22,26-27,30H,11-13H2,(H,28,29)/t19-,22+,25-/m1/s1
Definition date:	2011-01-28
Last modified:	2011-08-12
Identifier:	(1R,4S,5R)-3-(1-benzothiophen-5-ylmethoxy)-2-(1-benzothiophen-5-ylmethyl)-1,4,5-trihydroxy-cyclohex-2-ene-1-carboxylic acid

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