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3TJ

3TJ
Name:	4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide
Formula:	C9 H11 F N2 O2 S
SMILES:	Fc1ccc2c(c1)S(=O)(=O)NCN2CC
InChi:	InChI=1S/C9H11FN2O2S/c1-2-12-6-11-15(13,14)9-5-7(10)3-4-8(9)12/h3-5,11H,2,6H2,1H3
Definition date:	2011-08-19
Last modified:	2011-09-16
Identifier:	4-ethyl-7-fluoro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

37G

37G
Name:	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid
Formula:	C28 H22 Cl2 N2 O4
SMILES:	O=C(O)c2c1ccc(cc1nc2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi:	InChI=1S/C28H22Cl2N2O4/c1-15(2)27-21(26(32-36-27)25-22(29)4-3-5-23(25)30)14-35-18-9-6-16(7-10-18)17-8-11-19-20(28(33)34)13-31-24(19)12-17/h3-13,15,31H,14H2,1-2H3,(H,33,34)
Definition date:	2011-05-10
Last modified:	2011-09-16
Identifier:	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-3-carboxylic acid

1SB

1SB
Name:	N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide
Formula:	C16 H16 N2 O3
SMILES:	O=C(N/N=C/c1ccc(O)cc1)Cc2cc(OC)ccc2
InChi:	InChI=1S/C16H16N2O3/c1-21-15-4-2-3-13(9-15)10-16(20)18-17-11-12-5-7-14(19)8-6-12/h2-9,11,19H,10H2,1H3,(H,18,20)/b17-11+
Definition date:	2010-09-20
Last modified:	2011-09-16
Identifier:	N'-[(E)-(4-hydroxyphenyl)methylidene]-2-(3-methoxyphenyl)acetohydrazide

DSH

DSH
Name:	5'-S-(3-aminopropyl)-5'-thioadenosine
Formula:	C13 H20 N6 O3 S
SMILES:	n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSCCCN)N
InChi:	InChI=1S/C13H20N6O3S/c14-2-1-3-23-4-7-9(20)10(21)13(22-7)19-6-18-8-11(15)16-5-17-12(8)19/h5-7,9-10,13,20-21H,1-4,14H2,(H2,15,16,17)/t7-,9-,10-,13-/m1/s1
Definition date:	2011-05-12
Last modified:	2011-09-16
Identifier:	5'-S-(3-aminopropyl)-5'-thioadenosine

59G

59G
Name:	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid
Formula:	C28 H21 Cl2 N O4 S
SMILES:	Clc1cccc(Cl)c1c2noc(c2COc5ccc(c4ccc3c(scc3C(=O)O)c4)cc5)C(C)C
InChi:	InChI=1S/C28H21Cl2NO4S/c1-15(2)27-20(26(31-35-27)25-22(29)4-3-5-23(25)30)13-34-18-9-6-16(7-10-18)17-8-11-19-21(28(32)33)14-36-24(19)12-17/h3-12,14-15H,13H2,1-2H3,(H,32,33)
Definition date:	2011-05-10
Last modified:	2011-09-16
Identifier:	6-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1-benzothiophene-3-carboxylic acid

6A1

6A1
Name:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium
Formula:	C19 H25 N4 O3
SMILES:	n2c4c3c(c(O)c1cc(OC)ccc1n3c2)C(NCC[N+](O)(C)C)CC4
InChi:	InChI=1S/C19H24N4O3/c1-23(2,25)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(26-3)4-7-16(13)22(18)11-21-15/h4,7,10-11,14,20,25H,5-6,8-9H2,1-3H3/p+1/t14-/m0/s1
Definition date:	2011-08-19
Last modified:	2011-09-16
Identifier:	hydroxy(2-{[(5S)-6-hydroxy-8-methoxy-4,5-dihydro-3H-imidazo[4,5,1-de]acridin-5-yl]amino}ethyl)dimethylammonium

RSG

RSG
Name:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol
Formula:	C6 H10 O3
SMILES:	OC1COC2OCCC12
InChi:	InChI=1S/C6H10O3/c7-5-3-9-6-4(5)1-2-8-6/h4-7H,1-3H2/t4-,5-,6+/m1/s1
Definition date:	2011-05-04
Last modified:	2011-09-16
Identifier:	(3S,3aR,6aS)-hexahydrofuro[2,3-b]furan-3-ol

2SB

2SB
Name:	(2S)-2-amino-N'-[(1E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide
Formula:	C15 H14 Br N3 O2
SMILES:	Brc2cc(/C=N/NC(=O)C(c1ccccc1)N)ccc2O
InChi:	InChI=1S/C15H14BrN3O2/c16-12-8-10(6-7-13(12)20)9-18-19-15(21)14(17)11-4-2-1-3-5-11/h1-9,14,20H,17H2,(H,19,21)/b18-9+/t14-/m0/s1
Definition date:	2010-09-22
Last modified:	2011-09-16
Identifier:	(2S)-2-amino-N'-[(E)-(3-bromo-4-hydroxyphenyl)methylidene]-2-phenylethanehydrazide

034

034
Name:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid
Formula:	C28 H22 Cl2 N2 O4
SMILES:	O=C(O)c2nc1ccc(cc1c2)c5ccc(OCc4c(onc4c3c(Cl)cccc3Cl)C(C)C)cc5
InChi:	InChI=1S/C28H22Cl2N2O4/c1-15(2)27-20(26(32-36-27)25-21(29)4-3-5-22(25)30)14-35-19-9-6-16(7-10-19)17-8-11-23-18(12-17)13-24(31-23)28(33)34/h3-13,15,31H,14H2,1-2H3,(H,33,34)
Definition date:	2011-05-10
Last modified:	2011-09-16
Identifier:	5-(4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)-1H-indole-2-carboxylic acid

BUD

BUD
Name:	(2S,3S)-butane-2,3-diol
Formula:	C4 H10 O2
SMILES:	OC(C)C(O)C
InChi:	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m0/s1
Definition date:	2010-09-20
Last modified:	2011-09-16
Identifier:	(2S,3S)-butane-2,3-diol

TE7

TE7
Name:	5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one
Formula:	C19 H20 N4 O2
SMILES:	O=C2c1c(ccc(OC)c1)n3c4c2c(NCCN(C)C)ccc4nc3
InChi:	InChI=1S/C19H20N4O2/c1-22(2)9-8-20-14-5-6-15-18-17(14)19(24)13-10-12(25-3)4-7-16(13)23(18)11-21-15/h4-7,10-11,20H,8-9H2,1-3H3
Definition date:	2011-08-15
Last modified:	2011-09-16
Identifier:	5-{[2-(dimethylamino)ethyl]amino}-8-methoxy-6H-imidazo[4,5,1-de]acridin-6-one

3QO

3QO
Name:	4-benzylpyridine
Formula:	C12 H11 N
SMILES:	n1ccc(cc1)Cc2ccccc2
InChi:	InChI=1S/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H2
Definition date:	2011-02-16
Last modified:	2011-09-09
Identifier:	4-benzylpyridine

LGH

LGH
Name:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone
Formula:	C22 H21 Cl N4 O5
SMILES:	[O-][N+](=O)c1ccc(c(Cl)c1)N4CCN(C(=O)c3c(onc3c2c(OC)cccc2)C)CC4
InChi:	InChI=1S/C22H21ClN4O5/c1-14-20(21(24-32-14)16-5-3-4-6-19(16)31-2)22(28)26-11-9-25(10-12-26)18-8-7-15(27(29)30)13-17(18)23/h3-8,13H,9-12H2,1-2H3
Definition date:	2011-04-27
Last modified:	2011-09-09
Identifier:	[4-(2-chloro-4-nitrophenyl)piperazin-1-yl][3-(2-methoxyphenyl)-5-methyl-1,2-oxazol-4-yl]methanone

9PO

9PO
Name:	PYRIDINE-N-OXIDE
Formula:	C5 H5 N O
SMILES:	[O-][n+]1ccccc1
InChi:	InChI=1S/C5H5NO/c7-6-4-2-1-3-5-6/h1-5H
Definition date:	2011-03-16
Last modified:	2011-09-09
Identifier:	pyridine 1-oxide

S41

S41
Name:	N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide
Formula:	C22 H20 N6 O4
SMILES:	O=C(N(C)C)c4ncc(Oc2cc(cc1oc(cc12)C)C(=O)Nc3ncc(nc3)C)cn4
InChi:	InChI=1S/C22H20N6O4/c1-12-8-24-19(11-23-12)27-21(29)14-6-17-16(5-13(2)31-17)18(7-14)32-15-9-25-20(26-10-15)22(30)28(3)4/h5-11H,1-4H3,(H,24,27,29)
Definition date:	2011-05-27
Last modified:	2011-09-09
Identifier:	N,N-dimethyl-5-({2-methyl-6-[(5-methylpyrazin-2-yl)carbamoyl]-1-benzofuran-4-yl}oxy)pyrimidine-2-carboxamide

B2J

B2J
Name:	4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
Formula:	C6 H10 N4 S
SMILES:	S(c1nc(nc(n1)N)C)CC
InChi:	InChI=1S/C6H10N4S/c1-3-11-6-9-4(2)8-5(7)10-6/h3H2,1-2H3,(H2,7,8,9,10)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine

B2K

B2K
Name:	4-Methyl-6-(toluene-4-sulfonyl)-pyrimidin-2-ylamine
Formula:	C12 H13 N3 O2 S
SMILES:	O=S(=O)(c1nc(nc(c1)C)N)c2ccc(cc2)C
InChi:	InChI=1S/C12H13N3O2S/c1-8-3-5-10(6-4-8)18(16,17)11-7-9(2)14-12(13)15-11/h3-7H,1-2H3,(H2,13,14,15)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-methyl-6-[(4-methylphenyl)sulfonyl]pyrimidin-2-amine

B2L

B2L
Name:	4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine
Formula:	C17 H15 N3 O
SMILES:	n1c(cc(nc1N)c2ccc4c3c2cccc3COC4)C
InChi:	InChI=1S/C17H15N3O/c1-10-7-15(20-17(18)19-10)13-6-5-12-9-21-8-11-3-2-4-14(13)16(11)12/h2-7H,8-9H2,1H3,(H2,18,19,20)
Definition date:	2011-08-02
Last modified:	2011-09-09
Identifier:	4-(1H,3H-benzo[de]isochromen-6-yl)-6-methylpyrimidin-2-amine

B2T

B2T
Name:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C10 H9 Cl N4 S
SMILES:	Clc2c(c1nc(nc(SC)n1)N)cccc2
InChi:	InChI=1S/C10H9ClN4S/c1-16-10-14-8(13-9(12)15-10)6-4-2-3-5-7(6)11/h2-5H,1H3,(H2,12,13,14,15)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(2-chlorophenyl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

B2X

B2X
Name:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine
Formula:	C16 H13 Cl N4 O S
SMILES:	Clc2c(c1cccc3c1c(c2)COC3)c4nc(nc(SC)n4)N
InChi:	InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
Definition date:	2011-08-03
Last modified:	2011-09-09
Identifier:	4-(5-chloro-1H,3H-benzo[de]isochromen-6-yl)-6-(methylsulfanyl)-1,3,5-triazin-2-amine

CA9

CA9
Name:	(1R,2S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethynyl]-2-methyl-cyclohex-4-ene-1,3-diol
Formula:	C27 H42 O3
SMILES:	OC3C=C(C#CC1=CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3C
InChi:	InChI=1S/C27H42O3/c1-18(8-6-14-26(3,4)30)22-12-13-23-21(9-7-15-27(22,23)5)11-10-20-16-24(28)19(2)25(29)17-20/h9,16,18-19,22-25,28-30H,6-8,12-15,17H2,1-5H3/t18-,19-,22-,23-,24-,25-,27-/m1/s1
Definition date:	2011-02-20
Last modified:	2011-09-09
Identifier:	(1R,2S,3R,17beta)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2-methyl-9,10-secoestra-4,8-dien-6-yne-1,3-diol

P61

P61
Name:	(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid
Formula:	C17 H18 F N2 O8 P
SMILES:	Fc1c(O)ccc(c1)CC(=N/C=C2C(O)=C(NC=C2COP(=O)(O)O)C)C(=O)O
InChi:	InChI=1S/C17H18FN2O8P/c1-9-16(22)12(11(6-19-9)8-28-29(25,26)27)7-20-14(17(23)24)5-10-2-3-15(21)13(18)4-10/h2-4,6-7,19,21-22H,5,8H2,1H3,(H,23,24)(H2,25,26,27)/b12-7-,20-14+
Definition date:	2011-03-17
Last modified:	2011-09-09
Identifier:	(2E)-3-(3-fluoro-4-hydroxyphenyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}propanoic acid

YIQ

YIQ
Name:	(E)-5-(1-(2-CARBAMIMIDOYLHYDRAZONO)ETHYL)-N-(1H-INDOL-6-YL)-1H-INDOLE-2-CARBOXAMIDE
Formula:	C20 H19 N7 O
SMILES:	O=C(c2cc1cc(C(=NNC(=[N@H])N)C)ccc1n2)Nc3ccc4c(c3)ncc4
InChi:	InChI=1S/C20H19N7O/c1-11(26-27-20(21)22)13-3-5-16-14(8-13)9-18(25-16)19(28)24-15-4-2-12-6-7-23-17(12)10-15/h2-10,23,25H,1H3,(H,24,28)(H4,21,22,27)/b26-11+
Definition date:	2011-05-16
Last modified:	2011-09-02
Identifier:	5-[(1E)-N-carbamimidoylethanehydrazonoyl]-N-1H-indol-6-yl-1H-indole-2-carboxamide

YIR

YIR
Name:	(E)-N-(5-(2-CARBAMIMIDOYLHYDRAZONO)-5,6,7,8-TETRAHYDRONAPHTHALEN-2-YL)-7-NITRO-1H-INDOLE-2-CARBOXAMIDE
Formula:	C20 H19 N7 O3
SMILES:	[O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc4ccc3C(=NNC(=[N@H])N)CCCc3c4
InChi:	InChI=1S/C20H19N7O3/c21-20(22)26-25-15-5-1-3-11-9-13(7-8-14(11)15)23-19(28)16-10-12-4-2-6-17(27(29)30)18(12)24-16/h2,4,6-10,24H,1,3,5H2,(H,23,28)(H4,21,22,26)/b25-15+
Definition date:	2011-05-16
Last modified:	2011-09-02
Identifier:	N-[(5E)-5-(carbamimidoylhydrazono)-5,6,7,8-tetrahydronaphthalen-2-yl]-7-nitro-1H-indole-2-carboxamide

YIT

YIT
Name:	N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide
Formula:	C21 H24 N6 O2
SMILES:	O=C(c2cc1cc(OC)ccc1n2)Nc3ccc(C(=NNC(=[N@H])N)CCC)cc3
InChi:	InChI=1S/C21H24N6O2/c1-3-4-18(26-27-21(22)23)13-5-7-15(8-6-13)24-20(28)19-12-14-11-16(29-2)9-10-17(14)25-19/h5-12,25H,3-4H2,1-2H3,(H,24,28)(H4,22,23,27)/b26-18+
Definition date:	2011-05-16
Last modified:	2011-09-02
Identifier:	N-{4-[(1E)-N-carbamimidoylbutanehydrazonoyl]phenyl}-5-methoxy-1H-indole-2-carboxamide

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