 | | 1VG | | Name: | 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one | | Formula: | C16 H10 N4 O2 | | SMILES: | O=C1c4c(OC(=C1)c3ccc(c2nnnn2)cc3)cccc4 | | InChi: | InChI=1S/C16H10N4O2/c21-13-9-15(22-14-4-2-1-3-12(13)14)10-5-7-11(8-6-10)16-17-19-20-18-16/h1-9H,(H,17,18,19,20) | | Definition date: | 2013-06-18 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 2-[4-(1H-tetrazol-5-yl)phenyl]-4H-chromen-4-one |
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 | | 1YP | | Name: | 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea | | Formula: | C19 H14 F3 N7 O3 S | | SMILES: | O=C1OC(=NN1)c4cc(c2cnc(NC(=O)NCC)cc2c3nc(cs3)C(F)(F)F)cnc4 | | InChi: | InChI=1S/C19H14F3N7O3S/c1-2-24-17(30)27-14-4-11(16-26-13(8-33-16)19(20,21)22)12(7-25-14)9-3-10(6-23-5-9)15-28-29-18(31)32-15/h3-8H,2H2,1H3,(H,29,31)(H2,24,25,27,30) | | Definition date: | 2013-08-06 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 1-ethyl-3-{5'-(5-oxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3,3'-bipyridin-6-yl}urea |
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 | | A63 | | Name: | 2-(4-methoxyphenyl)-4H-chromen-4-one | | Formula: | C16 H12 O3 | | SMILES: | O=C1c3c(OC(=C1)c2ccc(OC)cc2)cccc3 | | InChi: | InChI=1S/C16H12O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-10H,1H3 | | Definition date: | 2013-06-14 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 2-(4-methoxyphenyl)-4H-chromen-4-one |
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 | | A73 | | Name: | 2-(4-bromophenyl)-4H-chromen-4-one | | Formula: | C15 H9 Br O2 | | SMILES: | Brc3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 | | InChi: | InChI=1S/C15H9BrO2/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9H | | Definition date: | 2013-06-12 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 2-(4-bromophenyl)-4H-chromen-4-one |
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 | | MHD | | Name: | 1-methyl-1H-indol-3-ol | | Formula: | C9 H9 N O | | SMILES: | Oc2c1ccccc1n(c2)C | | InChi: | InChI=1S/C9H9NO/c1-10-6-9(11)7-4-2-3-5-8(7)10/h2-6,11H,1H3 | | Definition date: | 2013-09-04 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 1-methyl-1H-indol-3-ol |
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 | | 25F | | Name: | 2-(4-bromophenyl)-3,4-dihydroquinazolin-4-one | | Formula: | C14 H9 Br N2 O | | SMILES: | Brc3ccc(C2=Nc1c(cccc1)C(=O)N2)cc3 | | InChi: | InChI=1S/C14H9BrN2O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18) | | Definition date: | 2013-06-20 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 2-(4-bromophenyl)quinazolin-4(3H)-one |
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 | | F70 | | Name: | cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate | | Formula: | C18 H11 N O4 | | SMILES: | O=C(OCC#N)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 | | InChi: | InChI=1S/C18H11NO4/c19-9-10-22-18(21)13-7-5-12(6-8-13)17-11-15(20)14-3-1-2-4-16(14)23-17/h1-8,11H,10H2 | | Definition date: | 2013-06-18 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | cyanomethyl 4-(4-oxo-4H-chromen-2-yl)benzoate |
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 | | 93G | | Name: | 9-N-(3-CARBOXY-4-HYDROXYPHENYL)KETOMETHYL-7-N-METHYLGUANINE | | Formula: | C15 H15 N6 O4 | | SMILES: | O=C(N)c1c(O)ccc(c1)C(=O)C[n+]3c2N=C(NC(=O)c2n(c3)C)N | | InChi: | InChI=1S/C15H14N6O4/c1-20-6-21(13-11(20)14(25)19-15(17)18-13)5-10(23)7-2-3-9(22)8(4-7)12(16)24/h2-4,6H,5H2,1H3,(H5-,16,17,18,19,22,23,24,25)/p+1 | | Definition date: | 2013-10-10 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-methyl-6-oxo-6,7-dihydro-1H-purin-9-ium |
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 | | 2FJ | | Name: | tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) L enantiomer | | Formula: | C64 H44 N14 Ru2 | | SMILES: | n1c%13c(nc4c1c2cccn%11c2c3n(cccc34)[Ru+2]7%10%11(n5ccccc5c6ccccn67)n8ccccc8c9ccccn9%10)c%12cccn%21c%12c%14c%13cccn%14[Ru+2]%17%20%21(n%15ccccc%15c%16ccccn%16%17)n%18ccccc%18c%19ccccn%19%20 | | InChi: | InChI=1S/C24H12N6.4C10H8N2.2Ru/c1-5-13-17(25-9-1)18-14(6-2-10-26-18)22-21(13)29-23-15-7-3-11-27-19(15)20-16(24(23)30-22)8-4-12-28-20 | | Definition date: | 2013-10-08 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-16 | | Identifier: | tetrakis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(mu-tetrapyrido[3,2-a:2',3'-c:3'',2''-h:2''',3'''-j]phenazine-1kappa~2~N~4~,N~5~:2kappa~2~N~13~,N~14~)diruthenium(4+) |
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 | | 2FN | | Name: | N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide | | Formula: | C32 H42 Cl N3 O10 S | | SMILES: | Clc5sc(c1onc(c1)COc4cccc(OCCCOC2OC(CO)C(O)C(O)C2O)c4NC(=O)C3CCN(C(C)C)CC3)cc5 | | InChi: | InChI=1S/C32H42ClN3O10S/c1-18(2)36-11-9-19(10-12-36)31(41)34-27-21(42-13-4-14-43-32-30(40)29(39)28(38)24(16-37)45-32)5-3-6-22(27)44-17-20-15-23(46-35-20)25-7-8-26(33)47-25/h3,5-8,15,18-19,24,28-30,32,37-40H,4,9-14,16-17H2,1-2H3,(H,34,41)/t24-,28-,29+,30-,32-/m1/s1 | | Definition date: | 2013-10-09 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | N-(2-{[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methoxy}-6-[3-(beta-D-glucopyranosyloxy)propoxy]phenyl)-1-(propan-2-yl)piperidine-4-carboxamide |
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 | | 2H8 | | Name: | (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid | | Formula: | C14 H24 N2 O4 | | SMILES: | O=C(O)C1=CC(N)C(NC(=O)C)C(OC(CC)CC)C1 | | InChi: | InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h6,10-13H,4-5,7,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1 | | Definition date: | 2013-10-20 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | (3S,4R,5R)-4-(acetylamino)-3-amino-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid |
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 | | HTK | | Name: | (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione | | Formula: | C14 H16 O4 | | SMILES: | O=C(c1ccccc1)CC(=O)CC(=O)CC(O)C | | InChi: | InChI=1S/C14H16O4/c1-10(15)7-12(16)8-13(17)9-14(18)11-5-3-2-4-6-11/h2-6,10,15H,7-9H2,1H3/t10-/m0/s1 | | Definition date: | 2013-04-04 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | (7S)-7-hydroxy-1-phenyloctane-1,3,5-trione |
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 | | FTK | | Name: | 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione | | Formula: | C12 H9 F3 O3 | | SMILES: | O=C(c1ccccc1)CC(=O)CC(=O)C(F)(F)F | | InChi: | InChI=1S/C12H9F3O3/c13-12(14,15)11(18)7-9(16)6-10(17)8-4-2-1-3-5-8/h1-5H,6-7H2 | | Definition date: | 2013-04-04 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | 6,6,6-trifluoro-1-phenylhexane-1,3,5-trione |
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 | | F08 | | Name: | methyl 4-(4-oxo-4H-chromen-2-yl)benzoate | | Formula: | C17 H12 O4 | | SMILES: | O=C(OC)c3ccc(C=2Oc1ccccc1C(=O)C=2)cc3 | | InChi: | InChI=1S/C17H12O4/c1-20-17(19)12-8-6-11(7-9-12)16-10-14(18)13-4-2-3-5-15(13)21-16/h2-10H,1H3 | | Definition date: | 2013-06-17 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | methyl 4-(4-oxo-4H-chromen-2-yl)benzoate |
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 | | F46 | | Name: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide | | Formula: | C33 H30 F N3 O5 | | SMILES: | Fc2ccc(cc2NC(=O)c1ccccc1)Nc5ccc6C(=O)c4cc(OCCN3CCOCC3)ccc4COc6c5 | | InChi: | InChI=1S/C33H30FN3O5/c34-29-11-8-24(18-30(29)36-33(39)22-4-2-1-3-5-22)35-25-7-10-27-31(19-25)42-21-23-6-9-26(20-28(23)32(27)38)41-17-14-37-12-15-40-16-13-37/h1-11,18-20,35H,12-17,21H2,(H,36,39) | | Definition date: | 2011-12-15 | | Last modified: | 2013-10-25 | | Release date: | 2013-10-30 | | Identifier: | N-[2-fluoro-5-({9-[2-(morpholin-4-yl)ethoxy]-11-oxo-6,11-dihydrodibenzo[b,e]oxepin-3-yl}amino)phenyl]benzamide |
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 | | T8T | | Name: | 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) | | Formula: | C10 H16 N5 O12 P3 S | | SMILES: | O=P(O)(O)OP(=O)(O)OP(=O)(S)OCC3OC(n1cnc2c1NC(=NC2=O)N)CC3O | | InChi: | InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-30(23,31)27-29(21,22)26-28(18,19)20/h3-6,16H,1-2H2,(H,21,22)(H,23,31)(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+,30+/m0/s1 | | Definition date: | 2013-07-25 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 2'-deoxy-5'-O-[(R)-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}(sulfanyl)phosphoryl]guanosine |
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 | | Q4I | | Name: | 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid | | Formula: | C68 H64 N12 O16 S | | SMILES: | O=S(=O)(N)c1ccc(cc1)C(=O)NCc%10cc(OCCCCNC(=O)Nc3cccc2c(OCC(C)C)cc(nc23)C(=O)Nc5cccc4c(O)cc(nc45)C(=O)Nc7cccc6c(OCCCN)cc(nc67)C(=O)Nc8cccc9c(OCC(=O)O)cc(nc89)C(=O)O)ccc%10 | | InChi: | InChI=1S/C68H64N12O16S/c1-37(2)35-95-56-32-52(75-62-44(56)16-9-20-49(62)80-68(90)71-26-3-4-27-93-40-12-5-11-38(29-40)34-72-63(84)39-21-23-41(24-22-39)97(70,91)92)66(87)77-46-17-6-13-42-54(81)30-50(73-59(42)46)64(85)78-47-18-7-14-43-55(94-28-10-25-69)31-51(74-60(43)47)65(86)79-48-19-8-15-45-57(96-36-58(82)83)33-53(67(88)89)76-61(45)48/h5-9,11-24,29-33,37H,3-4,10,25-28,34-36,69H2,1-2H3,(H,72,84)(H,73,81)(H,77,87)(H,78,85)(H,79,86)(H,82,83)(H,88,89)(H2,70,91,92)(H2,71,80,90) | | Definition date: | 2013-10-11 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 8-({[4-(3-aminopropoxy)-8-({[4-hydroxy-8-({[4-(2-methylpropoxy)-8-({[4-(3-{[(4-sulfamoylbenzoyl)amino]methyl}phenoxy)butyl]carbamoyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)quinolin-2-yl]carbonyl}amino)-4-(carboxymethoxy)quinoline-2-carboxylic acid |
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 | | QPC | | Name: | 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide | | Formula: | C24 H27 N5 O2 | | SMILES: | O=C(NCC(C)(C)C)Cc1ccc(cc1)Nc2nc(ncc2C(=O)N)c3ccccc3 | | InChi: | InChI=1S/C24H27N5O2/c1-24(2,3)15-27-20(30)13-16-9-11-18(12-10-16)28-23-19(21(25)31)14-26-22(29-23)17-7-5-4-6-8-17/h4-12,14H,13,15H2,1-3H3,(H2,25,31)(H,27,30)(H,26,28,29) | | Definition date: | 2013-06-26 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 4-[(4-{2-[(2,2-dimethylpropyl)amino]-2-oxoethyl}phenyl)amino]-2-phenylpyrimidine-5-carboxamide |
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 | | QJ8 | | Name: | 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine | | Formula: | C19 H27 N5 O2 | | SMILES: | n1c(cc(cc1N)C)COC2CC(NC2)COCc3nc(N)cc(c3)C | | InChi: | InChI=1S/C19H27N5O2/c1-12-3-15(23-18(20)5-12)10-25-9-14-7-17(8-22-14)26-11-16-4-13(2)6-19(21)24-16/h3-6,14,17,22H,7-11H2,1-2H3,(H2,20,23)(H2,21,24)/t14-,17+/m0/s1 | | Definition date: | 2013-08-08 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 6-({[(3R,5S)-5-{[(6-amino-4-methylpyridin-2-yl)methoxy]methyl}pyrrolidin-3-yl]oxy}methyl)-4-methylpyridin-2-amine |
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 | | 3SS | | Name: | 3-disulfanylpropanoic acid | | Formula: | C3 H6 O2 S2 | | SMILES: | O=C(O)CCSS | | InChi: | InChI=1S/C3H6O2S2/c4-3(5)1-2-7-6/h6H,1-2H2,(H,4,5) | | Definition date: | 2013-06-12 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 3-disulfanylpropanoic acid |
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 | | 3HY | | Name: | 3-(hydroxymethyl)phenol | | Formula: | C7 H8 O2 | | SMILES: | OCc1cc(O)ccc1 | | InChi: | InChI=1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2 | | Definition date: | 2013-10-03 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 3-(hydroxymethyl)phenol |
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 | | 2F4 | | Name: | 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine | | Formula: | C24 H18 F2 N6 O | | SMILES: | Fc4ccc5nc(Nc3ccc(Oc2ncccc2c1ccnc(NC)c1)cc3)nc5c4F | | InChi: | InChI=1S/C24H18F2N6O/c1-27-20-13-14(10-12-28-20)17-3-2-11-29-23(17)33-16-6-4-15(5-7-16)30-24-31-19-9-8-18(25)21(26)22(19)32-24/h2-13H,1H3,(H,27,28)(H2,30,31,32) | | Definition date: | 2013-10-07 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 2-{4-[(6,7-difluoro-1H-benzimidazol-2-yl)amino]phenoxy}-N-methyl-3,4'-bipyridin-2'-amine |
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 | | 2F5 | | Name: | 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone | | Formula: | C22 H19 N5 O3 | | SMILES: | O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5 | | InChi: | InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26) | | Definition date: | 2013-10-07 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone |
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 | | HRC | | Name: | N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide | | Formula: | C14 H15 N O3 S | | SMILES: | O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccccc2 | | InChi: | InChI=1S/C14H15NO3S/c1-10-8-12(16)9-11(2)14(10)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3 | | Definition date: | 2013-04-09 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | N-(4-hydroxy-2,6-dimethylphenyl)benzenesulfonamide |
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 | | JAF | | Name: | N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide | | Formula: | C15 H17 N O4 S | | SMILES: | O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2 | | InChi: | InChI=1S/C15H17NO4S/c1-10-8-12(17)9-11(2)15(10)16-21(18,19)14-6-4-13(20-3)5-7-14/h4-9,16-17H,1-3H3 | | Definition date: | 2013-03-21 | | Last modified: | 2013-10-18 | | Release date: | 2013-10-23 | | Identifier: | N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide |
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