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7HK

7HK
Name:	methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:	C21 H18 N4 O3
SMILES:	O=C(OC)Cc4cc1c(Nc3c(C(=O)N1)ccc(Nc2ccncc2)c3)cc4
InChi:	InChI=1S/C21H18N4O3/c1-28-20(26)11-13-2-5-17-19(10-13)25-21(27)16-4-3-15(12-18(16)24-17)23-14-6-8-22-9-7-14/h2-10,12,24H,11H2,1H3,(H,22,23)(H,25,27)
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	methyl [11-oxo-3-(pyridin-4-ylamino)-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate

7UP

7UP
Name:	6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide
Formula:	C22 H19 N3
SMILES:	[N@H]=C(N)c4ccc3cc(C#Cc1ccc2c(c1)CCNC2)ccc3c4
InChi:	InChI=1S/C22H19N3/c23-22(24)20-8-7-17-11-15(3-5-18(17)13-20)1-2-16-4-6-21-14-25-10-9-19(21)12-16/h3-8,11-13,25H,9-10,14H2,(H3,23,24)
Definition date:	2012-07-01
Last modified:	2012-08-17
Identifier:	6-(1,2,3,4-tetrahydroisoquinolin-6-ylethynyl)naphthalene-2-carboximidamide

0V5

0V5
Name:	(2R)-2-(phosphonooxy)propanoic acid
Formula:	C3 H7 O6 P
SMILES:	O=P(OC(C(=O)O)C)(O)O
InChi:	InChI=1S/C3H7O6P/c1-2(3(4)5)9-10(6,7)8/h2H,1H3,(H,4,5)(H2,6,7,8)/t2-/m1/s1
Definition date:	2012-06-29
Last modified:	2012-08-17
Identifier:	(2R)-2-(phosphonooxy)propanoic acid

NHI

NHI
Name:	4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid
Formula:	C18 H14 N4 O4
SMILES:	O=C(O)c1ccc(cc1)Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
InChi:	InChI=1S/C18H14N4O4/c23-16(24)11-1-5-13(6-2-11)20-15-9-10-19-18(22-15)21-14-7-3-12(4-8-14)17(25)26/h1-10H,(H,23,24)(H,25,26)(H2,19,20,21,22)
Definition date:	2012-01-24
Last modified:	2012-08-17
Identifier:	4,4'-(pyrimidine-2,4-diyldiimino)dibenzoic acid

NHJ

NHJ
Name:	4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide
Formula:	C18 H14 F3 N5 O
SMILES:	FC(F)(F)c1cc(ccc1)Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
InChi:	InChI=1S/C18H14F3N5O/c19-18(20,21)12-2-1-3-14(10-12)24-15-8-9-23-17(26-15)25-13-6-4-11(5-7-13)16(22)27/h1-10H,(H2,22,27)(H2,23,24,25,26)
Definition date:	2012-01-25
Last modified:	2012-08-17
Identifier:	4-[(4-{[3-(trifluoromethyl)phenyl]amino}pyrimidin-2-yl)amino]benzamide

NHU

NHU
Name:	2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide
Formula:	C18 H16 N6 O2
SMILES:	O=C(N)c1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)N)cc3
InChi:	InChI=1S/C18H16N6O2/c19-16(25)11-5-7-12(8-6-11)22-18-21-10-9-15(24-18)23-14-4-2-1-3-13(14)17(20)26/h1-10H,(H2,19,25)(H2,20,26)(H2,21,22,23,24)
Definition date:	2012-01-25
Last modified:	2012-08-17
Identifier:	2-({2-[(4-carbamoylphenyl)amino]pyrimidin-4-yl}amino)benzamide

0WR

0WR
Name:	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol
Formula:	C28 H39 N9 O2
SMILES:	n3c(nc1c(nc(n1C)CN2CCC(C(O)(C)C)CC2)c3N4CCOCC4)n5c6ccccc6nc5N(C)C
InChi:	InChI=1S/C28H39N9O2/c1-28(2,38)19-10-12-35(13-11-19)18-22-30-23-24(34(22)5)31-26(32-25(23)36-14-16-39-17-15-36)37-21-9-7-6-8-20(21)29-27(37)33(3)4/h6-9,19,38H,10-18H2,1-5H3
Definition date:	2012-07-31
Last modified:	2012-08-17
Identifier:	2-[1-({2-[2-(dimethylamino)-1H-benzimidazol-1-yl]-9-methyl-6-(morpholin-4-yl)-9H-purin-8-yl}methyl)piperidin-4-yl]propan-2-ol

17C

17C
Name:	2,2'-iminodibenzoic acid
Formula:	C14 H11 N O4
SMILES:	O=C(O)c2c(Nc1ccccc1C(=O)O)cccc2
InChi:	InChI=1S/C14H11NO4/c16-13(17)9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)14(18)19/h1-8,15H,(H,16,17)(H,18,19)
Definition date:	2011-02-18
Last modified:	2012-08-17
Identifier:	2,2'-iminodibenzoic acid

17D

17D
Name:	2-benzylbenzoic acid
Formula:	C14 H12 O2
SMILES:	O=C(O)c1ccccc1Cc2ccccc2
InChi:	InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
Definition date:	2011-02-22
Last modified:	2012-08-17
Identifier:	2-benzylbenzoic acid

4UP

4UP
Name:	6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide
Formula:	C19 H16 N2 O
SMILES:	[N@H]=C(N)c2ccc1cc(ccc1c2)C4OC4c3ccccc3
InChi:	InChI=1S/C19H16N2O/c20-19(21)16-9-7-13-10-15(8-6-14(13)11-16)18-17(22-18)12-4-2-1-3-5-12/h1-11,17-18H,(H3,20,21)/t17-,18-/m0/s1
Definition date:	2012-07-01
Last modified:	2012-08-17
Identifier:	6-[(2S,3S)-3-phenyloxiran-2-yl]naphthalene-2-carboximidamide

6HK

6HK
Name:	methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate
Formula:	C20 H18 N4 O3
SMILES:	O=C(OC)Cc3cc4NC(=O)c2c(cc(c1cncn1C)cc2)Nc4cc3
InChi:	InChI=1S/C20H18N4O3/c1-24-11-21-10-18(24)13-4-5-14-16(9-13)22-15-6-3-12(8-19(25)27-2)7-17(15)23-20(14)26/h3-7,9-11,22H,8H2,1-2H3,(H,23,26)
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	methyl [3-(1-methyl-1H-imidazol-5-yl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]acetate

3PT

3PT
Name:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate
Formula:	C17 H33 O19 P3
SMILES:	O=C(OCC(OC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O)CCC
InChi:	InChI=1S/C17H33O19P3/c1-3-5-10(18)31-7-9(33-11(19)6-4-2)8-32-39(29,30)36-15-12(20)13(21)16(34-37(23,24)25)17(14(15)22)35-38(26,27)28/h9,12-17,20-22H,3-8H2,1-2H3,(H,29,30)(H2,23,24,25)(H2,26,27,28)/t9-,12-,13-,14+,15+,16+,17+/m1/s1
Definition date:	2012-07-10
Last modified:	2012-08-17
Identifier:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dibutanoate

3TI

3TI
Name:	1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol
Formula:	C17 H13 N O2
SMILES:	Oc3ccc(N=Cc1c2c(ccc1O)cccc2)cc3
InChi:	InChI=1S/C17H13NO2/c19-14-8-6-13(7-9-14)18-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,19-20H/b18-11+
Definition date:	2011-08-26
Last modified:	2012-08-17
Identifier:	1-{(E)-[(4-hydroxyphenyl)imino]methyl}naphthalen-2-ol

8UP

8UP
Name:	8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide
Formula:	C15 H17 Br N2 O2
SMILES:	BrCCCOc1c2c(ccc1OC)ccc(c2)C(=[N@H])N
InChi:	InChI=1S/C15H17BrN2O2/c1-19-13-6-5-10-3-4-11(15(17)18)9-12(10)14(13)20-8-2-7-16/h3-6,9H,2,7-8H2,1H3,(H3,17,18)
Definition date:	2012-07-01
Last modified:	2012-08-17
Identifier:	8-(3-bromopropoxy)-7-methoxynaphthalene-2-carboximidamide

E75

E75
Name:	trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol
Formula:	C20 H22 N4 O2
SMILES:	OC4CCC(Nc1nccc(n1)c3c(onc3c2ccccc2)C)CC4
InChi:	InChI=1S/C20H22N4O2/c1-13-18(19(24-26-13)14-5-3-2-4-6-14)17-11-12-21-20(23-17)22-15-7-9-16(25)10-8-15/h2-6,11-12,15-16,25H,7-10H2,1H3,(H,21,22,23)/t15-,16-
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	trans-4-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino}cyclohexanol

6UP

6UP
Name:	8-aminonaphthalene-2-carboximidamide
Formula:	C11 H11 N3
SMILES:	[N@H]=C(c1cc2c(cc1)cccc2N)N
InChi:	InChI=1S/C11H11N3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h1-6H,12H2,(H3,13,14)
Definition date:	2012-07-01
Last modified:	2012-08-17
Identifier:	8-aminonaphthalene-2-carboximidamide

EAC

EAC
Name:	ethyl 3-oxobutanoate
Formula:	C6 H10 O3
SMILES:	O=C(C)CC(=O)OCC
InChi:	InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
Definition date:	2012-08-10
Last modified:	2012-08-17
Identifier:	ethyl 3-oxobutanoate

EK2

EK2
Name:	{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone
Formula:	C18 H16 Cl2 N4 O2
SMILES:	O=C(c3cc(c2c(c1cc(Cl)cc(Cl)c1)cnn2)cn3)N4CCOCC4
InChi:	InChI=1S/C18H16Cl2N4O2/c19-13-5-11(6-14(20)8-13)15-10-22-23-17(15)12-7-16(21-9-12)18(25)24-1-3-26-4-2-24/h5-10,21H,1-4H2,(H,22,23)
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	{4-[4-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrol-2-yl}(morpholin-4-yl)methanone

EK3

EK3
Name:	N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine
Formula:	C20 H21 F N4
SMILES:	Fc4ccc(c1nncc1c3ccnc(NC2CCCCC2)c3)cc4
InChi:	InChI=1S/C20H21FN4/c21-16-8-6-14(7-9-16)20-18(13-23-25-20)15-10-11-22-19(12-15)24-17-4-2-1-3-5-17/h6-13,17H,1-5H2,(H,22,24)(H,23,25)
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	N-cyclohexyl-4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-amine

EK4

EK4
Name:	N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide
Formula:	C23 H19 F3 N4 O2
SMILES:	FC(F)(F)c1cccc(c1)c4c(c3cc(C(=O)NC(c2ccccc2)CO)nc3)nnc4
InChi:	InChI=1S/C23H19F3N4O2/c24-23(25,26)17-8-4-7-15(9-17)18-12-28-30-21(18)16-10-19(27-11-16)22(32)29-20(13-31)14-5-2-1-3-6-14/h1-12,20,27,31H,13H2,(H,28,30)(H,29,32)/t20-/m1/s1
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	N-[(1S)-2-hydroxy-1-phenylethyl]-4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1H-pyrrole-2-carboxamide

07R

07R
Name:	1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
Formula:	C16 H14 N4 O2 S
SMILES:	Oc1cccc(CNC(=O)Nc2scc(n2)c3ccncc3)c1
InChi:	InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
Definition date:	2011-10-03
Last modified:	2012-08-17
Identifier:	1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

0D1

0D1
Name:	4,4'-(2,2-dichloroethene-1,1-diyl)diphenol
Formula:	C14 H10 Cl2 O2
SMILES:	Cl/C(Cl)=C(/c1ccc(O)cc1)c2ccc(O)cc2
InChi:	InChI=1S/C14H10Cl2O2/c15-14(16)13(9-1-5-11(17)6-2-9)10-3-7-12(18)8-4-10/h1-8,17-18H
Definition date:	2011-12-13
Last modified:	2012-08-17
Identifier:	4,4'-(2,2-dichloroethene-1,1-diyl)diphenol

FNN

FNN
Name:	3-fluoro-4-nitrophenol
Formula:	C6 H4 F N O3
SMILES:	Fc1c([N+]([O-])=O)ccc(O)c1
InChi:	InChI=1S/C6H4FNO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
Definition date:	2011-08-24
Last modified:	2012-08-17
Identifier:	3-fluoro-4-nitrophenol

5HK

5HK
Name:	2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide
Formula:	C24 H22 N4 O5
SMILES:	[O-][N+](=O)c1ccc(cc1OC)c4cc3Nc2c(cc(cc2)CC(=O)N(C)C)NC(=O)c3cc4
InChi:	InChI=1S/C24H22N4O5/c1-27(2)23(29)11-14-4-8-18-20(10-14)26-24(30)17-7-5-15(12-19(17)25-18)16-6-9-21(28(31)32)22(13-16)33-3/h4-10,12-13,25H,11H2,1-3H3,(H,26,30)
Definition date:	2012-07-06
Last modified:	2012-08-17
Identifier:	2-[3-(3-methoxy-4-nitrophenyl)-11-oxo-10,11-dihydro-5H-dibenzo[b,e][1,4]diazepin-8-yl]-N,N-dimethylacetamide

H0K

H0K
Name:	4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol
Formula:	C23 H18 N2 O2
SMILES:	Oc1ccc(cc1)c2ccc(cc2)c3c5c(nn3)c4cc(ccc4C5)CO
InChi:	InChI=1S/C23H18N2O2/c26-13-14-1-2-18-12-21-22(24-25-23(21)20(18)11-14)17-5-3-15(4-6-17)16-7-9-19(27)10-8-16/h1-11,26-27H,12-13H2,(H,24,25)
Definition date:	2012-07-05
Last modified:	2012-08-17
Identifier:	4'-[7-(hydroxymethyl)-2,4-dihydroindeno[1,2-c]pyrazol-3-yl]biphenyl-4-ol

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