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52X
52X
Name:methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate
Formula:C14 H16 I N3 O3
SMILES:O=C(OC)Nc1cc2c(cc1)nc(I)c2CCNC(=O)C
InChi:InChI=1S/C14H16IN3O3/c1-8(19)16-6-5-10-11-7-9(17-14(20)21-2)3-4-12(11)18-13(10)15/h3-4,7,18H,5-6H2,1-2H3,(H,16,19)(H,17,20)
Definition date:2010-09-20
Last modified:2011-06-04
Identifier:methyl {3-[2-(acetylamino)ethyl]-2-iodo-1H-indol-5-yl}carbamate
530
530
Name:6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
Formula:C16 H15 F2 N5 O2
SMILES:Fc4ccc(Oc1ncc2c(nnc2n1)NC3CCOCC3)c(F)c4
InChi:InChI=1S/C16H15F2N5O2/c17-9-1-2-13(12(18)7-9)25-16-19-8-11-14(22-23-15(11)21-16)20-10-3-5-24-6-4-10/h1-2,7-8,10H,3-6H2,(H2,19,20,21,22,23)
Definition date:2009-01-06
Last modified:2011-06-04
Identifier:6-(2,4-difluorophenoxy)-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
533
533
Name:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:C18 H16 F2 N8 O2
SMILES:Fc4ccc(OC=2C(=O)N(c1nc(ncc1C=2)NC(Cn3ncnn3)C)C)c(F)c4
InChi:InChI=1S/C18H16F2N8O2/c1-10(8-28-23-9-22-26-28)24-18-21-7-11-5-15(17(29)27(2)16(11)25-18)30-14-4-3-12(19)6-13(14)20/h3-7,9-10H,8H2,1-2H3,(H,21,24,25)/t10-/m1/s1
Definition date:2008-12-31
Last modified:2011-06-04
Identifier:6-(2,4-difluorophenoxy)-8-methyl-2-{[(1R)-1-methyl-2-(2H-tetrazol-2-yl)ethyl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
537
537
Name:2,6-DIHYDROANTHRA/1,9-CD/PYRAZOL-6-ONE
Formula:C14 H8 N2 O
SMILES:O=C4c1cccc2c1c(nn2)c3ccccc34
InChi:InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7H,(H,15,16)
Definition date:2003-06-16
Last modified:2011-06-04
Identifier:dibenzo[cd,g]indazol-6(2H)-one
538
538
Name:4'-[(2,3-dimethyl-5-{[(1S)-1-phenylpropyl]carbamoyl}-1H-indol-1-yl)methyl]biphenyl-2-carboxylic acid
Formula:C34 H32 N2 O3
SMILES:CC[CH](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)c5ccccc5
InChi:InChI=1S/C34H32N2O3/c1-4-31(26-10-6-5-7-11-26)35-33(37)27-18-19-32-30(20-27)22(2)23(3)36(32)21-24-14-16-25(17-15-24)28-12-8-9-13-29(28)34(38)39/h5-20,31H,4,21H2,1-3H3,(H,35,37)(H,38,39)/t31-/m0/s1
Definition date:2009-12-14
Last modified:2011-06-04
Identifier:2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
53A
53A
Name:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
Formula:C18 H20 N4 O5 S
SMILES:O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
InChi:InChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1
Definition date:2009-03-27
Last modified:2011-06-04
Identifier:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
53N
53N
Name:3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
Formula:C13 H11 N O4 S
SMILES:O=C(O)CCc1sc(cc1)c2cccc([N+]([O-])=O)c2
InChi:InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)
Definition date:2008-07-03
Last modified:2011-06-04
Identifier:3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid
L79
L79
Name:(S)-(2E)-3[4-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO-2-NAPHTHALENYL)TETRAHYDRO-1-BENZOFURAN-2-YL]-2-PROPENOIC ACID
Formula:C25 H30 O3
SMILES:O=C(O)C=CC3OC4C=CC=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)C4C3
InChi:InChI=1S/C25H30O3/c1-24(2)12-13-25(3,4)21-14-16(8-10-20(21)24)18-6-5-7-22-19(18)15-17(28-22)9-11-23(26)27/h5-11,14,17,19,22H,12-13,15H2,1-4H3,(H,26,27)/b11-9+/t17-,19?,22?/m1/s1
Definition date:2003-12-09
Last modified:2011-06-04
Identifier:(2E)-3-[(2S,3aR,7aS)-4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2,3,3a,7a-tetrahydro-1-benzofuran-2-yl]prop-2-enoic acid
53R
53R
Name:5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:C22 H22 N4 O
SMILES:C(#CC(c2cc(c1ccccc1)cc(OC)c2)C)c3c(nc(nc3C)N)N
InChi:InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1
Definition date:2008-09-15
Last modified:2011-06-04
Identifier:5-[(3R)-3-(5-methoxybiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
53S
53S
Name:5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:C23 H24 N4 O
SMILES:C(#CC(c2cc(c1ccc(cc1)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
InChi:InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)/t15-/m0/s1
Definition date:2008-09-15
Last modified:2011-06-04
Identifier:5-[(3R)-3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
53T
53T
Name:5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:C24 H26 N4 O
SMILES:C(#CC(c2cc(c1cc(cc(c1)C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
InChi:InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)/t16-/m0/s1
Definition date:2008-09-15
Last modified:2011-06-04
Identifier:5-[(3R)-3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
53V
53V
Name:5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:C24 H26 N4 O
SMILES:C(#CC(c2cc(c1c(cccc1C)C)cc(OC)c2)C)c3c(nc(nc3C)N)N
InChi:InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)/t14-/m0/s1
Definition date:2008-09-15
Last modified:2011-06-04
Identifier:5-[(3R)-3-(5-methoxy-2',6'-dimethylbiphenyl-3-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
541
541
Name:(2R)-N-HYDROXY-2-[(3S)-3-METHYL-3-{4-[(2-METHYLQUINOLIN-4-YL)METHOXY]PHENYL}-2-OXOPYRROLIDIN-1-YL]PROPANAMIDE
Formula:C25 H27 N3 O4
SMILES:O=C(NO)C(N4C(=O)C(c3ccc(OCc1c2ccccc2nc(c1)C)cc3)(C)CC4)C
InChi:InChI=1S/C25H27N3O4/c1-16-14-18(21-6-4-5-7-22(21)26-16)15-32-20-10-8-19(9-11-20)25(3)12-13-28(24(25)30)17(2)23(29)27-31/h4-11,14,17,31H,12-13,15H2,1-3H3,(H,27,29)/t17-,25+/m1/s1
Definition date:2006-02-01
Last modified:2011-06-04
Identifier:(2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide
542
542
Name:N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methylaminopurin-9-yl)oxolan-2-yl]prop-2-enyl]-5-(4-fluorophenyl)-2,3-dihydroxy-benzamide
Formula:C26 H25 F N6 O6
SMILES:Fc1ccc(cc1)c2cc(c(O)c(O)c2)C(=O)NC/C=C/C5OC(n4cnc3c(ncnc34)NC)C(O)C5O
InChi:InChI=1S/C26H25FN6O6/c1-28-23-19-24(31-11-30-23)33(12-32-19)26-22(37)21(36)18(39-26)3-2-8-29-25(38)16-9-14(10-17(34)20(16)35)13-4-6-15(27)7-5-13/h2-7,9-12,18,21-22,26,34-37H,8H2,1H3,(H,29,38)(H,28,30,31)/b3-2+/t18-,21-,22-,26-/m1/s1
Definition date:2009-06-22
Last modified:2011-06-04
Identifier:N-methyl-9-[(5E)-5,6,7-trideoxy-7-{[(4'-fluoro-4,5-dihydroxybiphenyl-3-yl)carbonyl]amino}-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
54D
54D
Name:methyl thiophene-2-carboxylate
Formula:C6 H6 O2 S
SMILES:O=C(OC)c1sccc1
InChi:InChI=1S/C6H6O2S/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
Definition date:2008-05-23
Last modified:2011-06-04
Identifier:methyl thiophene-2-carboxylate
L81
L81
Name:1,3-DIHYDROISOINDOL-2-YL-(6-HYDROXY-3,3-DIMETHYL-1,2-DIHYDROINDOL-5-YL)METHANONE
Formula:C19 H20 N2 O2
SMILES:O=C(c1cc2c(cc1O)NCC2(C)C)N4Cc3ccccc3C4
InChi:InChI=1S/C19H20N2O2/c1-19(2)11-20-16-8-17(22)14(7-15(16)19)18(23)21-9-12-5-3-4-6-13(12)10-21/h3-8,20,22H,9-11H2,1-2H3
Definition date:2010-07-06
Last modified:2011-06-04
Identifier:5-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-3,3-dimethyl-2,3-dihydro-1H-indol-6-ol
L85
L85
Name:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
Formula:C12 H10 N2 O4 S
SMILES:O=S(=O)(O)c2ccc(/N=N/c1ccc(O)cc1)cc2
InChi:InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)/b14-13+
Definition date:2011-01-10
Last modified:2011-06-04
Identifier:4-[(E)-(4-hydroxyphenyl)diazenyl]benzenesulfonic acid
5IG
5IG
Name:6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-4-(3-METHOXYPROPYL)-2,2-DIMETHYL-2H-1,4-BENZOXAZIN-3(4H)-ONE
Formula:C20 H27 N5 O3
SMILES:O=C1N(c3c(OC1(C)C)ccc(c2c(nc(nc2N)N)CC)c3)CCCOC
InChi:InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24)
Definition date:2006-02-21
Last modified:2011-06-04
Identifier:6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-2H-1,4-benzoxazin-3(4H)-one
5IN
5IN
Name:N-(BENZYLSULFONYL)-L-SERYL-N~1~-{4-[AMINO(IMINO)METHYL]BENZYL}-O-BENZYL-L-SERINAMIDE
Formula:C28 H33 N5 O6 S
SMILES:O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(C(=[N@H])N)cc1)COCc2ccccc2)CO)Cc3ccccc3
InChi:InChI=1S/C28H33N5O6S/c29-26(30)23-13-11-20(12-14-23)15-31-27(35)25(18-39-17-21-7-3-1-4-8-21)32-28(36)24(16-34)33-40(37,38)19-22-9-5-2-6-10-22/h1-14,24-25,33-34H,15-19H2,(H3,29,30)(H,31,35)(H,32,36)/t24-,25+/m1/s1
Definition date:2004-02-25
Last modified:2011-06-04
Identifier:N-(benzylsulfonyl)-D-seryl-O-benzyl-N-(4-carbamimidoylbenzyl)-L-serinamide
L8H
L8H
Name:4-methoxynaphthalen-2-amine
Formula:C11 H11 N O
SMILES:O(c2cc(cc1ccccc12)N)C
InChi:InChI=1S/C11H11NO/c1-13-11-7-9(12)6-8-4-2-3-5-10(8)11/h2-7H,12H2,1H3
Definition date:2011-01-24
Last modified:2011-06-04
Identifier:4-methoxynaphthalen-2-amine
L8I
L8I
Name:2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
Formula:C23 H21 F N4 O
SMILES:Fc1ccccc1c2ncc6c(c2)c5nc3c(C(=O)NCC34CN(C)C4)c5CC6
InChi:InChI=1S/C23H21FN4O/c1-28-11-23(12-28)10-26-22(29)19-15-7-6-13-9-25-18(14-4-2-3-5-17(14)24)8-16(13)20(15)27-21(19)23/h2-5,8-9,27H,6-7,10-12H2,1H3,(H,26,29)
Definition date:2010-03-10
Last modified:2011-06-04
Identifier:2'-(2-fluorophenyl)-1-methyl-6',8',9',11'-tetrahydrospiro[azetidine-3,10'-pyrido[3',4':4,5]pyrrolo[2,3-f]isoquinolin]-7'(5'H)-one
L8V
L8V
Name:2-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}amino)-N-(2,4-difluorophenyl)pyridine-3-carboxamide
Formula:C23 H16 F3 N5 O2
SMILES:Nc1cc(Oc2ccc(Nc3ncccc3C(=O)Nc4ccc(F)cc4F)cc2F)ccn1
InChi:InChI=1S/C23H16F3N5O2/c24-13-3-5-19(17(25)10-13)31-23(32)16-2-1-8-29-22(16)30-14-4-6-20(18(26)11-14)33-15-7-9-28-21(27)12-15/h1-12H,(H2,27,28)(H,29,30)(H,31,32)
Definition date:2010-01-12
Last modified:2011-06-04
Identifier:2-[[4-(2-azanylpyridin-4-yl)oxy-3-fluoro-phenyl]amino]-N-(2,4-difluorophenyl)pyridine-3-carboxamide
L92
L92
Name:(2S)-3-{4-[3-(5-METHYL-2-PHENYL-1,3-OXAZOL-4-YL)PROPYL]PHENYL}-2-(1H-PYRROL-1-YL)PROPANOIC ACID
Formula:C26 H26 N2 O3
SMILES:O=C(O)C(n1cccc1)Cc2ccc(cc2)CCCc3nc(oc3C)c4ccccc4
InChi:InChI=1S/C26H26N2O3/c1-19-23(27-25(31-19)22-9-3-2-4-10-22)11-7-8-20-12-14-21(15-13-20)18-24(26(29)30)28-16-5-6-17-28/h2-6,9-10,12-17,24H,7-8,11,18H2,1H3,(H,29,30)/t24-/m0/s1
Definition date:2007-06-12
Last modified:2011-06-04
Identifier:(2S)-3-{4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl}-2-(1H-pyrrol-1-yl)propanoic acid
L9G
L9G
Name:3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
Formula:C22 H18 F2 N4 O
SMILES:Fc1ccc(c(F)c1)CCc3ccc4nnc(c2cc(C(=O)N)ccc2C)n4c3
InChi:InChI=1S/C22H18F2N4O/c1-13-2-5-16(21(25)29)10-18(13)22-27-26-20-9-4-14(12-28(20)22)3-6-15-7-8-17(23)11-19(15)24/h2,4-5,7-12H,3,6H2,1H3,(H2,25,29)
Definition date:2009-10-28
Last modified:2011-06-04
Identifier:3-{6-[2-(2,4-difluorophenyl)ethyl][1,2,4]triazolo[4,3-a]pyridin-3-yl}-4-methylbenzamide
L9L
L9L
Name:5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one
Formula:C21 H19 F3 N4 O S
SMILES:FC(F)(F)c1ccc(cc1)CC(N)CNc2ncc(s2)c4ccc3NC(=O)Cc3c4
InChi:InChI=1S/C21H19F3N4OS/c22-21(23,24)15-4-1-12(2-5-15)7-16(25)10-26-20-27-11-18(30-20)13-3-6-17-14(8-13)9-19(29)28-17/h1-6,8,11,16H,7,9-10,25H2,(H,26,27)(H,28,29)/t16-/m0/s1
Definition date:2010-04-21
Last modified:2011-06-04
Identifier:5-[2-({(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl}amino)-1,3-thiazol-5-yl]-1,3-dihydro-2H-indol-2-one

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