 | | KK4 | | Name: | 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one | | Formula: | C30 H28 N4 O3 | | SMILES: | O=C1ON=C(N1)C(=C2/c4c(COc3c2cccc3)cc(cc4)Cn5c(CCC)nc6c5cccc6C)C | | InChi: | InChI=1S/C30H28N4O3/c1-4-8-26-31-28-18(2)9-7-11-24(28)34(26)16-20-13-14-22-21(15-20)17-36-25-12-6-5-10-23(25)27(22)19(3)29-32-30(35)37-33-29/h5-7,9-15H,4,8,16-17H2,1-3H3,(H,32,33,35)/b27-19+ | | Definition date: | 2018-08-10 | | Last modified: | 2018-11-09 | | Release date: | 2018-11-14 | | Identifier: | 3-[(1E)-1-{8-[(4-methyl-2-propyl-1H-benzimidazol-1-yl)methyl]dibenzo[b,e]oxepin-11(6H)-ylidene}ethyl]-1,2,4-oxadiazol-5(4H)-one |
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 | | YDZ | | Name: | [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate | | Formula: | C22 H32 N10 O16 P3 S | | SMILES: | CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](S)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)O[CH]1n5c[n+](C)c6c(O)nc(N)nc56 | | InChi: | InChI=1S/C22H31N10O16P3S/c1-30-7-32(18-11(30)19(36)29-22(24)28-18)21-15(42-2)13(34)9(46-21)4-44-50(39,40)48-51(41,52)47-49(37,38)43-3-8-12(33)14(35)20(45-8)31-6-27-10-16(23)25-5-26-17(10)31/h5-9,12-15,20-21,33-35H,3-4H2,1-2H3,(H7-,23,24,25,26,28,29,36,37,38,39,40,41,52)/p+1/t8-,9-,12-,13-,14-,15-,20-,21-,51+/m1/s1 | | Definition date: | 2016-11-11 | | Last modified: | 2017-12-15 | | Release date: | 2017-12-20 | | Identifier: | [[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanyl-purin-7-ium-9-yl)-4-methoxy-3-oxidanyl-oxolan-2-yl]methyl hydrogen phosphate |
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 | | 58N | | Name: | (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one | | Formula: | C17 H22 N4 O | | SMILES: | CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3 | | InChi: | InChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1 | | Definition date: | 2015-08-21 | | Last modified: | 2016-04-15 | | Release date: | 2016-04-20 | | Identifier: | (4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one |
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 | | WN6 | | Name: | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid | | Formula: | C13 H20 N O4 P | | SMILES: | O=C(O)C(CCc1ccccc1)CP(=O)(O)C(N)C | | InChi: | InChI=1S/C13H20NO4P/c1-10(14)19(17,18)9-12(13(15)16)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3,(H,15,16)(H,17,18)/t10-,12-/m1/s1 | | Definition date: | 2014-12-17 | | Last modified: | 2016-01-15 | | Release date: | 2016-01-20 | | Identifier: | (2S)-2-{[(S)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]methyl}-4-phenylbutanoic acid |
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 | | FZZ | | Name: | 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol | | Formula: | C22 H29 N4 O9 P | | SMILES: | O=C1NC(=O)N=C4C1N=C2CC(c3c2c(cc(c3C)C)N4CC(C(C(O)COP(O)(O)=O)O)O)(C)C | | InChi: | InChI=1S/C22H29N4O9P/c1-9-5-12-15-11(6-22(3,4)16(15)10(9)2)23-17-19(24-21(31)25-20(17)30)26(12)7-13(27)18(29)14(28)8-35-36(32,33)34/h5,13-14,18,27-29H,6-8H2,1-4H3,(H2,32,33,34)(H2,24,25,30,31)/t13-,14+,18-/m0/s1 | | Definition date: | 2015-04-14 | | Last modified: | 2015-06-12 | | Release date: | 2015-06-17 | | Identifier: | 1-deoxy-5-O-phosphono-1-[(10aR)-2,2,3,4-tetramethyl-8,10-dioxo-1,2,8,9,10,10a-hexahydro-6H-indeno[1,7-ef]pyrimido[4,5-b][1,4]diazepin-6-yl]-D-ribitol |
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 | | 8TM | | Name: | N-[4-(TRIFLUOROMETHYLSULFANYL)PHENYL]QUINAZOLIN-4-AMINE | | Formula: | C15 H10 F3 N3 S | | SMILES: | FC(F)(F)Sc1ccc(Nc2ncnc3ccccc23)cc1 | | InChi: | InChI=1S/C15H10F3N3S/c16-15(17,18)22-11-7-5-10(6-8-11)21-14-12-3-1-2-4-13(12)19-9-20-14/h1-9H,(H,19,20,21) | | Definition date: | 2015-03-08 | | Last modified: | 2015-05-08 | | Release date: | 2015-05-13 | | Identifier: | N-[4-(trifluoromethylsulfanyl)phenyl]quinazolin-4-amine |
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 | | 3BL | | Name: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27+,28+/m1/s1 | | Definition date: | 2014-07-18 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3S,4aR,8aS)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 3X5 | | Name: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27-,28+/m0/s1 | | Definition date: | 2014-12-03 | | Last modified: | 2015-02-13 | | Release date: | 2015-02-18 | | Identifier: | (2S)-2-({[(3R,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 3A4 | | Name: | (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal | | Formula: | C29 H34 N4 O2 | | SMILES: | O=CC(NCC3N(C(=O)c2ccc(c1ccccc1)cc2)CC4CCCCC4C3)Cc5cncn5 | | InChi: | InChI=1S/C29H34N4O2/c34-19-27(15-26-16-30-20-32-26)31-17-28-14-24-8-4-5-9-25(24)18-33(28)29(35)23-12-10-22(11-13-23)21-6-2-1-3-7-21/h1-3,6-7,10-13,16,19-20,24-25,27-28,31H,4-5,8-9,14-15,17-18H2,(H,30,32)/t24-,25-,27-,28-/m0/s1 | | Definition date: | 2014-07-15 | | Last modified: | 2015-02-06 | | Release date: | 2015-02-11 | | Identifier: | (2S)-2-({[(3S,4aS,8aR)-2-(biphenyl-4-ylcarbonyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
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 | | 4GW | | Name: | 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) | | Formula: | C14 H16 N2 O13 P2 S | | SMILES: | O=Cc3sc(C=1C(=O)NC(=O)N(C=1)C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)cc3 | | InChi: | InChI=1S/C14H16N2O13P2S/c17-4-6-1-2-9(32-6)7-3-16(14(21)15-12(7)20)13-11(19)10(18)8(28-13)5-27-31(25,26)29-30(22,23)24/h1-4,8,10-11,13,18-19H,5H2,(H,25,26)(H,15,20,21)(H2,22,23,24)/t8-,10-,11-,13-/m1/s1 | | Definition date: | 2012-01-13 | | Last modified: | 2013-01-18 | | Release date: | 2013-01-18 | | Identifier: | 5-(5-formylthiophen-2-yl)uridine 5'-(trihydrogen diphosphate) |
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 | | MGB | | Name: | METHYLGLYOXAL BIS-(GUANYLHYDRAZONE) | | Formula: | C5 H12 N8 | | SMILES: | N(/NC(=[N@H])N)=CC(=NNC(=[N@H])N)C | | InChi: | InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)/b10-2+,11-3+ | | Definition date: | 2001-03-14 | | Last modified: | 2011-06-04 | | Identifier: | (2E,2'E)-2,2'-(1E,2E)-propane-1,2-diylidenedihydrazinecarboximidamide |
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 | | MS7 | | Name: | O-benzyl-N-methyl-L-tyrosinamide | | Formula: | C17 H20 N2 O2 | | SMILES: | O=C(NC)C(N)Cc2ccc(OCc1ccccc1)cc2 | | InChi: | InChI=1S/C17H20N2O2/c1-19-17(20)16(18)11-13-7-9-15(10-8-13)21-12-14-5-3-2-4-6-14/h2-10,16H,11-12,18H2,1H3,(H,19,20)/t16-/m0/s1 | | Definition date: | 2010-05-05 | | Last modified: | 2011-06-04 | | Identifier: | O-benzyl-N-methyl-L-tyrosinamide |
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 | | 11P | | Name: | [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methylene]bis(phosphonic acid) | | Formula: | C9 H13 N O7 P2 | | SMILES: | O=P(O)(O)C(O)(C2c1c(ccnc1)CC2)P(=O)(O)O | | InChi: | InChI=1S/C9H13NO7P2/c11-9(18(12,13)14,19(15,16)17)8-2-1-6-3-4-10-5-7(6)8/h3-5,8,11H,1-2H2,(H2,12,13,14)(H2,15,16,17)/t8-/m1/s1 | | Definition date: | 2007-09-18 | | Last modified: | 2011-06-04 | | Identifier: | [(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl(hydroxy)methanediyl]bis(phosphonic acid) |
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 | | PCR | | Name: | P-CRESOL | | Formula: | C7 H8 O | | SMILES: | Oc1ccc(cc1)C | | InChi: | InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3 | | Definition date: | 1999-11-30 | | Last modified: | 2011-06-04 | | Identifier: | 4-methylphenol |
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 | | S4M | | Name: | 5'-[(S)-(3-AMINOPROPYL)(METHYL)-LAMBDA~4~-SULFANYL]-5'-DEOXYADENOSINE | | Formula: | C14 H24 N6 O3 S | | SMILES: | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CS(CCCN)C)N | | InChi: | InChI=1S/C14H24N6O3S/c1-24(4-2-3-15)5-8-10(21)11(22)14(23-8)20-7-19-9-12(16)17-6-18-13(9)20/h6-8,10-11,14,21-22,24H,2-5,15H2,1H3,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1 | | Definition date: | 2006-11-29 | | Last modified: | 2011-06-04 | | Identifier: | 5'-[(S)-(3-aminopropyl)(methyl)-lambda~4~-sulfanyl]-5'-deoxyadenosine |
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 | | 3OH | | Name: | 3-HYDROXY-PROPANOIC ACID | | Formula: | C3 H6 O3 | | SMILES: | O=C(O)CCO | | InChi: | InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 3-hydroxypropanoic acid |
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 | | 63G | | Name: | (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one | | Formula: | C13 H18 N5 O8 P | | SMILES: | O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O | | InChi: | InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8-,9+/m0/s1 | | Definition date: | 2009-01-08 | | Last modified: | 2011-06-04 | | Identifier: | (6S)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one |
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 | | 63H | | Name: | (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one | | Formula: | C13 H18 N5 O8 P | | SMILES: | O=C2c3ncn(c3N=C1NC(O)CCN12)C4OC(C(O)C4)COP(=O)(O)O | | InChi: | InChI=1S/C13H18N5O8P/c19-6-3-9(26-7(6)4-25-27(22,23)24)18-5-14-10-11(18)16-13-15-8(20)1-2-17(13)12(10)21/h5-9,19-20H,1-4H2,(H,15,16)(H2,22,23,24)/t6-,7+,8+,9+/m0/s1 | | Definition date: | 2009-04-15 | | Last modified: | 2011-06-04 | | Identifier: | (6R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-hydroxy-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10(3H)-one |
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 | | ALR | | Name: | ALRESTATIN | | Formula: | C14 H9 N O4 | | SMILES: | O=C2c1c3c(ccc1)cccc3C(=O)N2CC(=O)O | | InChi: | InChI=1S/C14H9NO4/c16-11(17)7-15-13(18)9-5-1-3-8-4-2-6-10(12(8)9)14(15)19/h1-6H,7H2,(H,16,17) | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | (1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid |
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 | | HQP | | Name: | 4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE | | Formula: | C21 H17 N7 | | SMILES: | N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5 | | InChi: | InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15- | | Definition date: | 2006-11-16 | | Last modified: | 2011-06-04 | | Identifier: | (1R,4Z)-4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}imino)cyclohexa-2,5-diene-1-carbonitrile |
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