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0OT

0OT
Name:	2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
Formula:	C21 H23 Br2 N3 O2
SMILES:	Brc1cc(c(OCC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
InChi:	InChI=1S/C21H23Br2N3O2/c1-2-28-21-14(10-15(22)11-17(21)23)13-24-8-5-9-25-20-12-19(27)16-6-3-4-7-18(16)26-20/h3-4,6-7,10-12,24H,2,5,8-9,13H2,1H3,(H2,25,26,27)
Definition date:	2012-04-04
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-({3-[(3,5-dibromo-2-ethoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one

0OU

0OU
Name:	2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one
Formula:	C19 H19 Cl2 N3 O
SMILES:	Clc1cc(cc(Cl)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
InChi:	InChI=1S/C19H19Cl2N3O/c20-14-8-13(9-15(21)10-14)12-22-6-3-7-23-19-11-18(25)16-4-1-2-5-17(16)24-19/h1-2,4-5,8-11,22H,3,6-7,12H2,(H2,23,24,25)
Definition date:	2012-04-04
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-({3-[(3,5-dichlorobenzyl)amino]propyl}amino)quinolin-4(1H)-one

0P4

0P4
Name:	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine
Formula:	C17 H18 Cl2 N4
SMILES:	Clc1cc(cc(Cl)c1)CNCCCNc3nc2ccccc2n3
InChi:	InChI=1S/C17H18Cl2N4/c18-13-8-12(9-14(19)10-13)11-20-6-3-7-21-17-22-15-4-1-2-5-16(15)23-17/h1-2,4-5,8-10,20H,3,6-7,11H2,(H2,21,22,23)
Definition date:	2012-04-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	N-(1H-benzimidazol-2-yl)-N'-(3,5-dichlorobenzyl)propane-1,3-diamine

0P5

0P5
Name:	4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one
Formula:	C23 H22 Cl N7 O3
SMILES:	Clc5cc(OC)ccc5Oc3nc(nc(NCc2nc1ccccc1n2)c3)N4CC(=O)NCC4
InChi:	InChI=1S/C23H22ClN7O3/c1-33-14-6-7-18(15(24)10-14)34-22-11-19(29-23(30-22)31-9-8-25-21(32)13-31)26-12-20-27-16-4-2-3-5-17(16)28-20/h2-7,10-11H,8-9,12-13H2,1H3,(H,25,32)(H,27,28)(H,26,29,30)
Definition date:	2012-04-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	4-{4-[(1H-benzimidazol-2-ylmethyl)amino]-6-(2-chloro-4-methoxyphenoxy)pyrimidin-2-yl}piperazin-2-one

0P6

0P6
Name:	2-aminoquinolin-8-ol
Formula:	C9 H8 N2 O
SMILES:	Oc1cccc2ccc(nc12)N
InChi:	InChI=1S/C9H8N2O/c10-8-5-4-6-2-1-3-7(12)9(6)11-8/h1-5,12H,(H2,10,11)
Definition date:	2012-04-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-aminoquinolin-8-ol

0P8

0P8
Name:	2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one
Formula:	C20 H21 Br2 N3 O2
SMILES:	Brc1cc(c(OC)c(Br)c1)CNCCCNC3=CC(=O)c2c(cccc2)N3
InChi:	InChI=1S/C20H21Br2N3O2/c1-27-20-13(9-14(21)10-16(20)22)12-23-7-4-8-24-19-11-18(26)15-5-2-3-6-17(15)25-19/h2-3,5-6,9-11,23H,4,7-8,12H2,1H3,(H2,24,25,26)
Definition date:	2012-04-05
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-({3-[(3,5-dibromo-2-methoxybenzyl)amino]propyl}amino)quinolin-4(1H)-one

0S6

0S6
Name:	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate
Formula:	C20 H19 Cl N4 O2 S
SMILES:	O=C(OC)CC3N=C(c1ccc(Cl)cc1)c4c(c(sc4n2c(nnc23)C)C)C
InChi:	InChI=1S/C20H19ClN4O2S/c1-10-11(2)28-20-17(10)18(13-5-7-14(21)8-6-13)22-15(9-16(26)27-4)19-24-23-12(3)25(19)20/h5-8,15H,9H2,1-4H3/t15-/m0/s1
Definition date:	2012-05-16
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	methyl [(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetate

0VS

0VS
Name:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine
Formula:	C21 H23 N3 O8 S
SMILES:	O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC2=C(C(=O)c1c(cccc1)C2=O)C
InChi:	InChI=1S/C21H23N3O8S/c1-10-17(28)11-4-2-3-5-12(11)18(29)19(10)33-9-14(20(30)23-8-16(26)27)24-15(25)7-6-13(22)21(31)32/h2-5,13-14H,6-9,22H2,1H3,(H,23,30)(H,24,25)(H,26,27)(H,31,32)/t13-,14-/m0/s1
Definition date:	2012-07-13
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	L-gamma-glutamyl-S-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-L-cysteinylglycine

0W8

0W8
Name:	1-ethyl-1,3-dihydro-2H-benzimidazol-2-one
Formula:	C9 H10 N2 O
SMILES:	O=C2Nc1ccccc1N2CC
InChi:	InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
Definition date:	2012-07-20
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	1-ethyl-1,3-dihydro-2H-benzimidazol-2-one

0XJ

0XJ
Name:	(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
Formula:	C24 H30 O3
SMILES:	O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CCC)CC2C3CC4)C)C
InChi:	InChI=1S/C24H30O3/c1-4-5-6-13-27-21-15-17-18-7-8-22(26)24(18,3)12-10-19(17)23(2)11-9-16(25)14-20(21)23/h9,11,14,17-19,21H,4,7-8,10,12-13,15H2,1-3H3/t17-,18-,19-,21+,23+,24-/m0/s1
Definition date:	2012-08-28
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(6alpha,8alpha)-6-(pent-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

L44

L44
Name:	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate
Formula:	C39 H76 O5
SMILES:	O=C(OC(CO)COC(=O)CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChi:	InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
Definition date:	2012-04-11
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate

G29

G29
Name:	(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione
Formula:	C23 H28 O3
SMILES:	O=C4C3(CCC2C1(C=CC(=O)C=C1C(OCC#CC)CC2C3CC4)C)C
InChi:	InChI=1S/C23H28O3/c1-4-5-12-26-20-14-16-17-6-7-21(25)23(17,3)11-9-18(16)22(2)10-8-15(24)13-19(20)22/h8,10,13,16-18,20H,6-7,9,11-12,14H2,1-3H3/t16-,17-,18-,20+,22+,23-/m0/s1
Definition date:	2012-08-28
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(6alpha,8alpha)-6-(but-2-yn-1-yloxy)androsta-1,4-diene-3,17-dione

DWA

DWA
Name:	(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine
Formula:	C21 H18 F N3 O2
SMILES:	Fc4ncccc4c1cccc(c1)C2(N=C(OC2)N)c3ccc(OC)cc3
InChi:	InChI=1S/C21H18FN3O2/c1-26-17-9-7-15(8-10-17)21(13-27-20(23)25-21)16-5-2-4-14(12-16)18-6-3-11-24-19(18)22/h2-12H,13H2,1H3,(H2,23,25)/t21-/m1/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4R)-4-[3-(2-fluoropyridin-3-yl)phenyl]-4-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-2-amine

DWB

DWB
Name:	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C22 H16 Cl F N2 O3
SMILES:	Clc1cc(c(F)cc1)c5ccc4Oc2c(cc(OC)cc2)C3(N=C(OC3)N)c4c5
InChi:	InChI=1S/C22H16ClFN2O3/c1-27-14-4-7-20-17(10-14)22(11-28-21(25)26-22)16-8-12(2-6-19(16)29-20)15-9-13(23)3-5-18(15)24/h2-10H,11H2,1H3,(H2,25,26)/t22-/m0/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[1,3-oxazole-4,9'-xanthen]-2-amine

DWD

DWD
Name:	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine
Formula:	C23 H22 N4 O3
SMILES:	O4c2ccc(c1cncnc1)cc2C3(N=C(OC3)N)c5c4ccc(OCC(C)C)c5
InChi:	InChI=1S/C23H22N4O3/c1-14(2)11-28-17-4-6-21-19(8-17)23(12-29-22(24)27-23)18-7-15(3-5-20(18)30-21)16-9-25-13-26-10-16/h3-10,13-14H,11-12H2,1-2H3,(H2,24,27)/t23-/m0/s1
Definition date:	2012-07-03
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	(4S)-2'-(2-methylpropoxy)-7'-(pyrimidin-5-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine

D63

D63
Name:	4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide
Formula:	C21 H17 N5 O
SMILES:	O=C(N)c1ccc(cc1)c4ccc(c3nc2cc(ccc2n3)C(=[N@H])N)cc4
InChi:	InChI=1S/C21H17N5O/c22-19(23)16-9-10-17-18(11-16)26-21(25-17)15-7-3-13(4-8-15)12-1-5-14(6-2-12)20(24)27/h1-11H,(H3,22,23)(H2,24,27)(H,25,26)
Definition date:	2011-04-26
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	4'-(5-carbamimidoyl-1H-benzimidazol-2-yl)biphenyl-4-carboxamide

D83

D83
Name:	2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide
Formula:	C22 H19 N5
SMILES:	[N@H]=C(N)c1ccc(cc1)c4ccc(c3cc2ccc(cc2n3)C(=[N@H])N)cc4
InChi:	InChI=1S/C22H19N5/c23-21(24)16-7-3-14(4-8-16)13-1-5-15(6-2-13)19-11-17-9-10-18(22(25)26)12-20(17)27-19/h1-12,27H,(H3,23,24)(H3,25,26)
Definition date:	2011-05-11
Last modified:	2012-09-07
Release date:	2012-09-07
Identifier:	2-(4'-carbamimidoylbiphenyl-4-yl)-1H-indole-6-carboximidamide

TZF

TZF
Name:	4-(1H-1,2,4-triazol-1-yl)phenol
Formula:	C8 H7 N3 O
SMILES:	n1cn(nc1)c2ccc(O)cc2
InChi:	InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-9-5-10-11/h1-6,12H
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-(1H-1,2,4-triazol-1-yl)phenol

TZM

TZM
Name:	3-(1H-1,2,4-triazol-1-ylmethyl)aniline
Formula:	C9 H10 N4
SMILES:	n1cn(nc1)Cc2cc(N)ccc2
InChi:	InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	3-(1H-1,2,4-triazol-1-ylmethyl)aniline

PK0

PK0
Name:	4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
Formula:	C19 H14 F3 N3 O3
SMILES:	FC(F)(F)c3cc(N2C(=O)N(C)C(c1ccc(O)cc1)(C2=O)C)ccc3C#N
InChi:	InChI=1S/C19H14F3N3O3/c1-18(12-4-7-14(26)8-5-12)16(27)25(17(28)24(18)2)13-6-3-11(10-23)15(9-13)19(20,21)22/h3-9,26H,1-2H3/t18-/m1/s1
Definition date:	2011-12-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-[(4R)-4-(4-hydroxyphenyl)-3,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

PK1

PK1
Name:	(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one
Formula:	C17 H14 Cl2 N2 O2 S
SMILES:	Clc3ccc(N2C(=S)N(C)C(c1ccc(O)cc1)(C2=O)C)cc3Cl
InChi:	InChI=1S/C17H14Cl2N2O2S/c1-17(10-3-6-12(22)7-4-10)15(23)21(16(24)20(17)2)11-5-8-13(18)14(19)9-11/h3-9,22H,1-2H3/t17-/m1/s1
Definition date:	2011-12-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	(5R)-3-(3,4-dichlorophenyl)-5-(4-hydroxyphenyl)-1,5-dimethyl-2-thioxoimidazolidin-4-one

PZB

PZB
Name:	4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol
Formula:	C15 H12 N2 O3
SMILES:	Oc3cc(O)c(c2nncc2Oc1ccccc1)cc3
InChi:	InChI=1S/C15H12N2O3/c18-10-6-7-12(13(19)8-10)15-14(9-16-17-15)20-11-4-2-1-3-5-11/h1-9,18-19H,(H,16,17)
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol

TQU

TQU
Name:	4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
Formula:	C11 H9 N5
SMILES:	n1ccc(c2cc(N)ccc12)n3ncnc3
InChi:	InChI=1S/C11H9N5/c12-8-1-2-10-9(5-8)11(3-4-14-10)16-7-13-6-15-16/h1-7H,12H2
Definition date:	2012-07-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine

TDH

TDH
Name:	4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol
Formula:	C14 H11 N3 O2
SMILES:	n2nn(c1ccc(O)cc1)c(c2)c3ccc(O)cc3
InChi:	InChI=1S/C14H11N3O2/c18-12-5-1-10(2-6-12)14-9-15-16-17(14)11-3-7-13(19)8-4-11/h1-9,18-19H
Definition date:	2012-07-20
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4,4'-(1H-1,2,3-triazole-1,5-diyl)diphenol

TTY

TTY
Name:	4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid
Formula:	C9 H8 O4
SMILES:	O=C(O)c1c2c(oc1)CCCC2=O
InChi:	InChI=1S/C9H8O4/c10-6-2-1-3-7-8(6)5(4-13-7)9(11)12/h4H,1-3H2,(H,11,12)
Definition date:	2012-07-23
Last modified:	2012-08-31
Release date:	2012-08-31
Identifier:	4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid

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