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JN5
JN5
Name:(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
Formula:C20 H16 N6 S
SMILES:N#CC(c1nc2ccccc2s1)c3nc(ncc3)NCCc4cccnc4
InChi:InChI=1S/C20H16N6S/c21-12-15(19-25-17-5-1-2-6-18(17)27-19)16-8-11-24-20(26-16)23-10-7-14-4-3-9-22-13-14/h1-6,8-9,11,13,15H,7,10H2,(H,23,24,26)/t15-/m1/s1
Definition date:2008-05-01
Last modified:2011-06-04
Identifier:(2S)-1,3-benzothiazol-2-yl{2-[(2-pyridin-3-ylethyl)amino]pyrimidin-4-yl}ethanenitrile
78H
78H
Name:7,8-DIHYDROPTEROATE
Formula:C14 H14 N6 O3
SMILES:O=C(O)c1ccc(cc1)NCC2=NC=3C(=O)NC(=NC=3NC2)N
InChi:InChI=1S/C14H14N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,16H,5-6H2,(H,22,23)(H4,15,17,19,20,21)
Definition date:2011-01-17
Last modified:2011-06-04
Identifier:4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoic acid
JNH
JNH
Name:1-[2-(S)-AMINO-3-BIPHENYL-4-YL-PROPIONYL]-PYRROLIDINE-2-(S)-CARBONITRILE
Formula:C20 H25 N3 O
SMILES:O=C(N1CCCC1CN)C(N)Cc3ccc(c2ccccc2)cc3
InChi:InChI=1S/C20H25N3O/c21-14-18-7-4-12-23(18)20(24)19(22)13-15-8-10-17(11-9-15)16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19H,4,7,12-14,21-22H2/t18-,19-/m0/s1
Definition date:2005-09-07
Last modified:2011-06-04
Identifier:(2S)-1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-biphenyl-4-yl-1-oxopropan-2-amine
792
792
Name:N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
Formula:C22 H22 N2 O5 S
SMILES:O=S(=O)(c1ccc(OCC#CC)cc1)NC(C(=O)O)Cc3c2cc(ccc2nc3)C
InChi:InChI=1S/C22H22N2O5S/c1-3-4-11-29-17-6-8-18(9-7-17)30(27,28)24-21(22(25)26)13-16-14-23-20-10-5-15(2)12-19(16)20/h5-10,12,14,21,23-24H,11,13H2,1-2H3,(H,25,26)/t21-/m1/s1
Definition date:2009-02-05
Last modified:2011-06-04
Identifier:N-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}-5-methyl-D-tryptophan
793
793
Name:3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
Formula:C17 H15 N3 O2
SMILES:O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc2)C
InChi:InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
Definition date:2009-01-06
Last modified:2011-06-04
Identifier:3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
795
795
Name:2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
Formula:C9 H6 N2 O S
SMILES:O=Cc1nc(sc1)c2cnccc2
InChi:InChI=1S/C9H6N2OS/c12-5-8-6-13-9(11-8)7-2-1-3-10-4-7/h1-6H
Definition date:2011-01-28
Last modified:2011-06-04
Identifier:2-(pyridin-3-yl)-1,3-thiazole-4-carbaldehyde
797
797
Name:3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[D]ISOOXAZOL-6-OL
Formula:C17 H11 N O3
SMILES:Oc4ccc3cc(c2noc1cc(O)ccc12)ccc3c4
InChi:InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-15-6-5-14(20)9-16(15)21-18-17/h1-9,19-20H
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:3-(6-hydroxynaphthalen-2-yl)-1,2-benzisoxazol-6-ol
798
798
Name:{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
Formula:C22 H21 N O2 S
SMILES:O=C(c2ccc(c1ccsc1)cc2)c4ccc(OCC3NCCC3)cc4
InChi:InChI=1S/C22H21NO2S/c24-22(17-5-3-16(4-6-17)19-11-13-26-15-19)18-7-9-21(10-8-18)25-14-20-2-1-12-23-20/h3-11,13,15,20,23H,1-2,12,14H2/t20-/m1/s1
Definition date:2009-01-20
Last modified:2011-06-04
Identifier:{4-[(2R)-pyrrolidin-2-ylmethoxy]phenyl}(4-thiophen-3-ylphenyl)methanone
JNZ
JNZ
Name:1H-indazol-3-amine
Formula:C7 H7 N3
SMILES:n2c(c1ccccc1n2)N
InChi:InChI=1S/C7H7N3/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H3,8,9,10)
Definition date:2010-07-21
Last modified:2011-06-04
Identifier:1H-indazol-3-amine
KXN
KXN
Name:(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Formula:C15 H14 O6
SMILES:Oc1ccc(cc1O)C3Oc2cc(O)cc(O)c2CC3O
InChi:InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Definition date:2008-07-25
Last modified:2011-06-04
Identifier:(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
KXO
KXO
Name:6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
Formula:C19 H19 F4 N3 O
SMILES:Fc1cccc(c1)c2ccc(cn2)C(=O)NC3CCN(CC3)CC(F)(F)F
InChi:InChI=1S/C19H19F4N3O/c20-15-3-1-2-13(10-15)17-5-4-14(11-24-17)18(27)25-16-6-8-26(9-7-16)12-19(21,22)23/h1-5,10-11,16H,6-9,12H2,(H,25,27)
Definition date:2009-12-09
Last modified:2011-06-04
Identifier:6-(3-fluorophenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
KY1
KY1
Name:4-(2-AMINOPHENYL)-4-OXOBUTANOIC ACID
Formula:C10 H11 N O3
SMILES:O=C(c1ccccc1N)CCC(=O)O
InChi:InChI=1S/C10H11NO3/c11-8-4-2-1-3-7(8)9(12)5-6-10(13)14/h1-4H,5-6,11H2,(H,13,14)
Definition date:2006-03-10
Last modified:2011-06-04
Identifier:4-(2-aminophenyl)-4-oxobutanoic acid
79X
79X
Name:2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
Formula:C17 H13 N O4
SMILES:O=C3c4c(c2cc1c(ccc(O)c1)n23)cc(OC)c(OC)c4
InChi:InChI=1S/C17H13NO4/c1-21-15-7-11-12(8-16(15)22-2)17(20)18-13-4-3-10(19)5-9(13)6-14(11)18/h3-8,19H,1-2H3
Definition date:2010-09-22
Last modified:2011-06-04
Identifier:2-hydroxy-8,9-dimethoxy-6H-isoindolo[2,1-a]indol-6-one
JOZ
JOZ
Name:3,4-dihydroisoquinolin-1(2H)-one
Formula:C9 H9 N O
SMILES:O=C2c1c(cccc1)CCN2
InChi:InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
Definition date:2010-07-13
Last modified:2011-06-04
Identifier:3,4-dihydroisoquinolin-1(2H)-one
JP1
JP1
Name:N-[3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)PHENYL]MORPHOLINE-4-CARBOXAMIDE
Formula:C17 H16 Cl2 N2 O4
SMILES:O=C(Nc2ccc(Oc1ccc(Cl)cc1O)c(Cl)c2)N3CCOCC3
InChi:InChI=1S/C17H16Cl2N2O4/c18-11-1-3-16(14(22)9-11)25-15-4-2-12(10-13(15)19)20-17(23)21-5-7-24-8-6-21/h1-4,9-10,22H,5-8H2,(H,20,23)
Definition date:2005-06-15
Last modified:2011-06-04
Identifier:N-[3-chloro-4-(4-chloro-2-hydroxyphenoxy)phenyl]morpholine-4-carboxamide
7AC
7AC
Name:7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
Formula:C16 H13 Cl N4
SMILES:Clc3ccccc3c1c(C#N)cc2ncn(c2c1CN)C
InChi:InChI=1S/C16H13ClN4/c1-21-9-20-14-6-10(7-18)15(12(8-19)16(14)21)11-4-2-3-5-13(11)17/h2-6,9H,8,19H2,1H3
Definition date:2008-02-27
Last modified:2011-06-04
Identifier:7-(aminomethyl)-6-(2-chlorophenyl)-1-methyl-1H-benzimidazole-5-carbonitrile
7AD
7AD
Name:9-AMINO-N-[3-(DIMETHYLAMINO)PROPYL]ACRIDINE-4-CARBOXAMIDE
Formula:C19 H22 N4 O
SMILES:O=C(c2cccc1c(c3c(nc12)cccc3)N)NCCCN(C)C
InChi:InChI=1S/C19H22N4O/c1-23(2)12-6-11-21-19(24)15-9-5-8-14-17(20)13-7-3-4-10-16(13)22-18(14)15/h3-5,7-10H,6,11-12H2,1-2H3,(H2,20,22)(H,21,24)
Definition date:2004-01-07
Last modified:2011-06-04
Identifier:9-amino-N-[3-(dimethylamino)propyl]acridine-4-carboxamide
KYT
KYT
Name:(3AS,4S,6AR)-4-(5-((3R,4R)-3,4-DIAMINOPYRROLIDIN-1-YL)-5-OXOPENTYL)TETRAHYDRO-1H-THIENO[3,4-D]IMIDAZOL-2(3H)-ONE-P-CYMENE-CHLORO-RUTHENIUM(III)
Formula:C24 H39 Cl N5 O2 Ru S
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)N7CC6N[Ru+]45(Cl)(C3=CC5(=CC4=C3C)C(C)C)NC6C7
InChi:InChI=1S/C14H25N5O2S.C10H14.ClH.Ru/c15-8-5-19(6-9(8)16)12(20)4-2-1-3-11-13-10(7-22-11)17-14(21)18-13
Definition date:2009-08-10
Last modified:2011-06-04
Identifier:chloro[(3aS,4S,6aR)-4-{5-[(3R,4R)-3,4-di(amino-kappaN)pyrrolidin-1-yl]-5-oxopentyl}tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one][1-methyl-4-(propan-2-yl)benzene-kappa~3~C~2~,C~4~,C~6~]ruthenium(1+)
JPJ
JPJ
Name:2-(2,4-DICHLOROPHENOXY)-5-(2-PHENYLETHYL)PHENOL
Formula:C20 H16 Cl2 O2
SMILES:Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCc2ccccc2
InChi:InChI=1S/C20H16Cl2O2/c21-16-9-11-19(17(22)13-16)24-20-10-8-15(12-18(20)23)7-6-14-4-2-1-3-5-14/h1-5,8-13,23H,6-7H2
Definition date:2007-01-31
Last modified:2011-06-04
Identifier:2-(2,4-dichlorophenoxy)-5-(2-phenylethyl)phenol
JPM
JPM
Name:5-benzyl-2-(2,4-dichlorophenoxy)phenol
Formula:C19 H14 Cl2 O2
SMILES:Clc3cc(Cl)ccc3Oc1ccc(cc1O)Cc2ccccc2
InChi:InChI=1S/C19H14Cl2O2/c20-15-7-9-18(16(21)12-15)23-19-8-6-14(11-17(19)22)10-13-4-2-1-3-5-13/h1-9,11-12,22H,10H2
Definition date:2008-12-30
Last modified:2011-06-04
Identifier:5-benzyl-2-(2,4-dichlorophenoxy)phenol
JPN
JPN
Name:2-(2,4-DICHLOROPHENOXY)-5-(3-PHENYLPROPYL)PHENOL
Formula:C21 H18 Cl2 O2
SMILES:Clc3cc(Cl)ccc3Oc1ccc(cc1O)CCCc2ccccc2
InChi:InChI=1S/C21H18Cl2O2/c22-17-10-12-20(18(23)14-17)25-21-11-9-16(13-19(21)24)8-4-7-15-5-2-1-3-6-15/h1-3,5-6,9-14,24H,4,7-8H2
Definition date:2007-01-19
Last modified:2011-06-04
Identifier:2-(2,4-dichlorophenoxy)-5-(3-phenylpropyl)phenol
JPZ
JPZ
Name:quinazolin-4(1H)-one
Formula:C8 H6 N2 O
SMILES:O=C2N=CNc1ccccc12
InChi:InChI=1S/C8H6N2O/c11-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10,11)
Definition date:2010-07-13
Last modified:2011-06-04
Identifier:quinazolin-4(1H)-one
L02
L02
Name:4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
Formula:C14 H16 Cl N3
SMILES:Clc1ccc(cc1)c2nnc(c2)C3CCNCC3
InChi:InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
Definition date:2004-10-28
Last modified:2011-06-04
Identifier:4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
L0C
L0C
Name:4-{[2-(4-{[(4-FLUOROPHENYL)CARBONYL]AMINO}-1H-PYRAZOL-3-YL)-1H-BENZIMIDAZOL-6-YL]METHYL}MORPHOLIN-4-IUM
Formula:C22 H22 F N6 O2
SMILES:Fc1ccc(cc1)C(=O)Nc2c[nH]nc2c3[nH]c4cc(C[NH]5CCOCC5)ccc4n3
InChi:InChI=1S/C22H21FN6O2/c23-16-4-2-15(3-5-16)22(30)27-19-12-24-28-20(19)21-25-17-6-1-14(11-18(17)26-21)13-29-7-9-31-10-8-29/h1-6,11-12H,7-10,13H2,(H,24,28)(H,25,26)(H,27,30)/p+1
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:4-fluoro-N-[3-[6-(1-oxa-4$l^{4}-azacyclohex-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]benzamide
L0D
L0D
Name:2-(1H-pyrazol-3-yl)-1H-benzimidazole
Formula:C10 H8 N4
SMILES:n2c1c(cccc1)nc2c3nncc3
InChi:InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)
Definition date:2008-10-17
Last modified:2011-06-04
Identifier:2-(1H-pyrazol-3-yl)-1H-benzimidazole

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