 | | 0QB | | Name: | (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide | | Formula: | C36 H54 N6 O5 S | | SMILES: | O=C1N(C)C(C)(C)CC1C(O)C(NC(=O)C(Cc2nc(sc2)N)CC(=O)N(CC(=O)N(C)C)C(c3ccccc3)C)CC4CCCCC4 | | InChi: | InChI=1S/C36H54N6O5S/c1-23(25-15-11-8-12-16-25)42(21-31(44)40(4)5)30(43)19-26(18-27-22-48-35(37)38-27)33(46)39-29(17-24-13-9-7-10-14-24)32(45)28-20-36(2,3)41(6)34(28)47/h8,11-12,15-16,22-24,26,28-29,32,45H,7,9-10,13-14,17-21H2,1-6H3,(H2,37,38)(H,39,46)/t23-,26+,28-,29-,32-/m0/s1 | | Synonyms: | P2-P3 butanediamide renin inhibitor (3) | | Definition date: | 2008-11-12 | | Last modified: | 2021-03-01 | | Identifier: | (2S)-2-[(2-amino-1,3-thiazol-4-yl)methyl]-N~1~-{(1S,2S)-1-(cyclohexylmethyl)-2-hydroxy-2-[(3R)-1,5,5-trimethyl-2-oxopyrrolidin-3-yl]ethyl}-N~4~-[2-(dimethylamino)-2-oxoethyl]-N~4~-[(1S)-1-phenylethyl]butanediamide |
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 | | IVF | | Name: | N-(iodoacetyl)-L-valyl-L-phenylalaninamide | | Formula: | C16 H22 I N3 O3 | | SMILES: | ICC(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)C(C)C | | InChi: | InChI=1S/C16H22IN3O3/c1-10(2)14(20-13(21)9-17)16(23)19-12(15(18)22)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H2,18,22)(H,19,23)(H,20,21)/t12-,14-/m0/s1 | | Synonyms: | iodoacetyl-valyl-phenylalanyl-amide | | Definition date: | 2012-05-07 | | Last modified: | 2021-03-01 | | Identifier: | N-(iodoacetyl)-L-valyl-L-phenylalaninamide |
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 | | 0RQ | | Name: | [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(4-oxidanylidenepentylamino)propyl]amino]butyl] hydrogen phosphate | | Formula: | C24 H40 N7 O17 P3 | | SMILES: | O=C(C)CCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C24H40N7O17P3/c1-13(32)5-4-7-26-15(33)6-8-27-22(36)19(35)24(2,3)10-45-51(42,43)48-50(40,41)44-9-14-18(47-49(37,38)39)17(34)23(46-14)31-12-30-16-20(25)28-11-29-21(16)31/h11-12,14,17-19,23,34-35H,4-10H2,1-3H3,(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t14-,17-,18-,19+,23-/m1/s1 | | Synonyms: | dethiaacetyl-coenzyme A | | Definition date: | 2012-05-06 | | Last modified: | 2021-03-01 | | Release date: | 2012-10-05 | | Identifier: | [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(4-oxopentyl)amino]propyl}amino)butyl dihydrogen diphosphate (non-preferred name) |
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 | | IVV | | Name: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide | | Formula: | C24 H46 N3 O7 P | | SMILES: | O=P(O)(C(NC(=O)C(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(C)C)CC(C)C)CC(=O)OCC | | InChi: | InChI=1S/C24H46N3O7P/c1-10-34-20(29)13-35(32,33)19(12-15(4)5)26-23(30)22(17(8)9)27-24(31)21(16(6)7)25-18(28)11-14(2)3/h14-17,19,21-22H,10-13H2,1-9H3,(H,25,28)(H,26,30)(H,27,31)(H,32,33)/t19-,21+,22+/m1/s1 | | Synonyms: | PHOSPHINIC ACID ANALOGUE OF STATIN (IVA)-VAL-VAL-STA(P)-O-ET | | Definition date: | 2010-10-28 | | Last modified: | 2021-03-01 | | Identifier: | N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide |
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 | | IWD | | Name: | 2-AMINO-3-(5-IODO-2,4-DIOXO-3,4-DIHYDRO-2H-PYRIMIDIN-1-YL)-PROPIONIC ACID | | Formula: | C7 H8 I N3 O4 | | SMILES: | O=C(O)C(N)CN1C=C(I)C(=O)NC1=O | | InChi: | InChI=1S/C7H8IN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1 | | Synonyms: | IODO-WILLARDIINE | | Definition date: | 2002-09-18 | | Last modified: | 2021-03-01 | | Identifier: | 3-(5-iodo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-L-alanine |
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 | | 0T3 | | Name: | 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile | | Formula: | C14 H13 N3 | | SMILES: | N#Cc1ccc(cc1)C3n2cncc2CCC3 | | InChi: | InChI=1S/C14H13N3/c15-8-11-4-6-12(7-5-11)14-3-1-2-13-9-16-10-17(13)14/h4-7,9-10,14H,1-3H2/t14-/m1/s1 | | Synonyms: | fadrozole | | Definition date: | 2012-05-30 | | Last modified: | 2021-03-01 | | Release date: | 2013-01-25 | | Identifier: | 4-[(5R)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile |
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 | | IXM | | Name: | (Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'-DIONE-3-OXIME | | Formula: | C16 H11 N3 O2 | | SMILES: | O=C2C(c1ccccc1N2)=C4C(=NO)c3ccccc3N4 | | InChi: | InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17,21H,(H,18,20)/b15-13-,19-14+ | | Synonyms: | INDIRUBIN-3'-MONOXIME | | Definition date: | 2003-08-06 | | Last modified: | 2021-03-01 | | Identifier: | (2Z,3E)-2,3'-biindole-2',3(1H,1'H)-dione 3-oxime |
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 | | IXO | | Name: | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium | | Formula: | C10 H17 N2 O2 | | SMILES: | C(#CCOC1=NOCC1)C[N+](C)(C)C | | InChi: | InChI=1S/C10H17N2O2/c1-12(2,3)7-4-5-8-13-10-6-9-14-11-10/h6-9H2,1-3H3/q+1 | | Synonyms: | Iperoxo | | Definition date: | 2013-09-20 | | Last modified: | 2021-03-01 | | Release date: | 2013-11-27 | | Identifier: | 4-(4,5-dihydro-1,2-oxazol-3-yloxy)-N,N,N-trimethylbut-2-yn-1-aminium |
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 | | 0U9 | | Name: | S-bicalutamide | | Formula: | C18 H14 F4 N2 O4 S | | SMILES: | Fc1ccc(cc1)S(=O)(=O)CC(O)(C(=O)Nc2cc(c(C#N)cc2)C(F)(F)F)C | | InChi: | InChI=1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/t17-/m1/s1 | | Synonyms: | (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide | | Definition date: | 2012-06-15 | | Last modified: | 2021-03-01 | | Release date: | 2013-01-04 | | Identifier: | (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide |
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 | | 1MM | | Name: | METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL)AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE | | Formula: | C14 H15 N5 O6 S | | SMILES: | O=C(OC)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(nc(OC)n2)C | | InChi: | InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21) | | Synonyms: | METSULFURON METHYL | | Definition date: | 2004-07-01 | | Last modified: | 2021-03-01 | | Identifier: | methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]sulfamoyl}benzoate |
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 | | 1N1 | | Name: | N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3-THIAZOLE-5-CARBOXAMIDE | | Formula: | C22 H26 Cl N7 O2 S | | SMILES: | Clc1cccc(c1NC(=O)c2sc(nc2)Nc4nc(nc(N3CCN(CCO)CC3)c4)C)C | | InChi: | InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27) | | Synonyms: | Dasatinib | | Definition date: | 2006-04-24 | | Last modified: | 2021-03-01 | | Identifier: | N-(2-chloro-6-methylphenyl)-2-({6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl}amino)-1,3-thiazole-5-carboxamide |
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 | | IYZ | | Name: | 1-(3-{6-[(CYCLOPROPYLMETHYL)AMINO]IMIDAZO[1,2-B]PYRIDAZIN-3-YL}PHENYL)ETHANONE | | Formula: | C18 H18 N4 O | | SMILES: | O=C(c4cccc(c1cnc2ccc(nn12)NCC3CC3)c4)C | | InChi: | InChI=1S/C18H18N4O/c1-12(23)14-3-2-4-15(9-14)16-11-20-18-8-7-17(21-22(16)18)19-10-13-5-6-13/h2-4,7-9,11,13H,5-6,10H2,1H3,(H,19,21) | | Synonyms: | IMIDAZOPYRIDAZIN 1 | | Definition date: | 2005-10-07 | | Last modified: | 2021-03-01 | | Identifier: | 1-(3-{6-[(cyclopropylmethyl)amino]imidazo[1,2-b]pyridazin-3-yl}phenyl)ethanone |
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 | | 1N8 | | Name: | N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL]BENZAMIDE | | Formula: | C30 H31 F3 N6 O2 | | SMILES: | FC(F)(F)c1cc(c(NC(=O)CN(CC)CC)cc1)NC(=O)c4cc(c3cc2c(nc(nc2)NC)cc3)c(cc4)C | | InChi: | InChI=1S/C30H31F3N6O2/c1-5-39(6-2)17-27(40)36-25-12-10-22(30(31,32)33)15-26(25)37-28(41)20-8-7-18(3)23(14-20)19-9-11-24-21(13-19)16-35-29(34-4)38-24/h7-16H,5-6,17H2,1-4H3,(H,36,40)(H,37,41)(H,34,35,38) | | Synonyms: | AMINOQUINAZOLINE 36 | | Definition date: | 2007-01-10 | | Last modified: | 2021-03-01 | | Identifier: | N-{2-[(N,N-diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide |
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 | | IZP | | Name: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid | | Formula: | C13 H18 O2 | | SMILES: | O=C(O)C(c1ccc(cc1)CC(C)C)C | | InChi: | InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m1/s1 | | Synonyms: | (R)-Ibuprofen | | Definition date: | 2010-11-15 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid |
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 | | 1OD | | Name: | (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide | | Formula: | C31 H34 N4 O10 | | SMILES: | O=C(N(CCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c2cccc(O)c2O)C3N=C(OC3C)c4cccc(O)c4O | | InChi: | InChI=1S/C31H34N4O10/c1-17-24(34-30(45-17)20-9-4-12-23(38)27(20)41)31(44)35(15-5-13-32-28(42)18-7-2-10-21(36)25(18)39)16-6-14-33-29(43)19-8-3-11-22(37)26(19)40/h2-4,7-12,17,24,36-41H,5-6,13-16H2,1H3,(H,32,42)(H,33,43)/t17-,24+/m1/s1 | | Synonyms: | fluvibactin | | Definition date: | 2013-06-17 | | Last modified: | 2021-03-01 | | Release date: | 2013-07-31 | | Identifier: | (4S,5R)-N,N-bis{3-[(2,3-dihydroxybenzoyl)amino]propyl}-2-(2,3-dihydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazole-4-carboxamide |
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 | | 1PE | | Name: | PENTAETHYLENE GLYCOL | | Formula: | C10 H22 O6 | | SMILES: | O(CCO)CCOCCOCCOCCO | | InChi: | InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2 | | Synonyms: | PEG400 | | Definition date: | 1999-07-08 | | Last modified: | 2021-03-01 | | Identifier: | 3,6,9,12-tetraoxatetradecane-1,14-diol |
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 | | 1PQ | | Name: | (4S)-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine | | Formula: | C15 H21 N3 O | | SMILES: | COc1cc(N[CH](C)CCCN)c2ncccc2c1 | | InChi: | InChI=1S/C15H21N3O/c1-11(5-3-7-16)18-14-10-13(19-2)9-12-6-4-8-17-15(12)14/h4,6,8-11,18H,3,5,7,16H2,1-2H3/t11-/m0/s1 | | Synonyms: | primaquine | | Definition date: | 2012-06-06 | | Last modified: | 2021-03-01 | | Release date: | 2013-03-13 | | Identifier: | (4S)-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine |
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 | | 1PV | | Name: | [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid | | Formula: | C27 H25 B F2 N2 O6 S | | SMILES: | Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C | | InChi: | InChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33) | | Synonyms: | GSK5852 | | Definition date: | 2013-04-23 | | Last modified: | 2021-03-01 | | Release date: | 2013-05-08 | | Identifier: | [4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid |
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 | | J2A | | Name: | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione | | Formula: | C20 H24 N10 O11 P2 S2 | | SMILES: | C54C(COP(OC1C(O)C(OC1n3c2c(C(N=C(N2)N)=O)nc3)COP(O4)(=O)S)(=O)S)OC(C5O)n6c7c(nc6)c(ncn7)N | | InChi: | InChI=1S/C20H24N10O11P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(32)12-7(39-18)2-37-43(35,45)41-13-10(31)6(1-36-42(34,44)40-12)38-19(13)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,44)(H,35,45)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-,42+,43-/m1/s1 | | Synonyms: | nonhydrolyzable phosphorothioate analog of 2'3' cyclic GMP-AMP | | Definition date: | 2018-08-03 | | Last modified: | 2021-03-01 | | Release date: | 2019-02-06 | | Identifier: | (2S,5R,7R,8R,10R,12aR,14R,15R,15aS,16R)-7-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)-14-(6-amino-9H-purin-9-yl)-15,16-dihydroxy-2,10-disulfanyloctahydro-2H,10H,12H-5,8-methano-2lambda~5~,10lambda~5~-furo[3,2-l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione |
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 | | 1QK | | Name: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium | | Formula: | C21 H29 N6 O2 | | SMILES: | n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4 | | InChi: | InChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1 | | Synonyms: | DINACICLIB | | Definition date: | 2013-04-26 | | Last modified: | 2021-03-01 | | Identifier: | 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium |
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 | | 1QW | | Name: | (2R)-2,3-dihydroxypropyl dodecanoate | | Formula: | C15 H30 O4 | | SMILES: | O=C(OCC(O)CO)CCCCCCCCCCC | | InChi: | InChI=1S/C15H30O4/c1-2-3-4-5-6-7-8-9-10-11-15(18)19-13-14(17)12-16/h14,16-17H,2-13H2,1H3/t14-/m1/s1 | | Synonyms: | 1-Lauroyl-rac-glycerol | | Definition date: | 2013-05-01 | | Last modified: | 2021-03-01 | | Release date: | 2013-09-18 | | Identifier: | (2R)-2,3-dihydroxypropyl dodecanoate |
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 | | 1R4 | | Name: | L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine | | Formula: | C18 H22 N4 O9 S | | SMILES: | O=[N+]([O-])c1ccc(C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)cc1 | | InChi: | InChI=1S/C18H22N4O9S/c19-12(18(28)29)5-6-15(24)21-13(17(27)20-7-16(25)26)8-32-9-14(23)10-1-3-11(4-2-10)22(30)31/h1-4,12-13H,5-9,19H2,(H,20,27)(H,21,24)(H,25,26)(H,28,29)/t12-,13-/m0/s1 | | Synonyms: | S-(4-nitrophenacyl)glutathione | | Definition date: | 2013-01-22 | | Last modified: | 2021-03-01 | | Release date: | 2013-04-24 | | Identifier: | L-gamma-glutamyl-S-[2-(4-nitrophenyl)-2-oxoethyl]-L-cysteinylglycine |
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 | | M0E | | Name: | MOENOMYCIN | | Formula: | C69 H106 N5 O34 P | | SMILES: | O=C(NC1=C(O)C=CC1=O)C6OC(OC2C(O)C(NC(=O)C)C(OC2C)OC4C(OC(OC3C(OC(=O)N)C(O)(C)C(OC3OP(=O)(O)OCC(OCC=C(/C)CC/C=C/C(C)(C)CCC(=C)/CC=C(/C)CCC=C(/C)C)C(=O)O)C(=O)N)C(NC(=O)C)C4O)COC5OC(C(O)C(O)C5O)CO)C(O)C(O)C6O | | InChi: | InChI=1S/C69H106N5O34P/c1-30(2)15-14-17-31(3)18-19-33(5)22-25-68(9,10)24-13-12-16-32(4)23-26-96-41(61(90)91)29-98-109(94,95)108-66-56(57(107-67(71)92)69(11,93)58(106-66)59(70)88)105-63-44(73-36(8)77)47(82)54(40(101-63)28-97-64-51(86)48(83)45(80)39(27-75)100-64)103-62-43(72-35(7)76)46(81)53(34(6)99-62)102-65-52(87)49(84)50(85)55(104-65)60(89)74-42-37(78)20-21-38(42)79/h13,15,18,20-21,23-24,34,39-41,43-58,62-66,75,80-87,93H,5,12,14,16-17,19,22,25-29H2,1-4,6-11H3,(H2,70,88)(H2,71,92)(H,72,76)(H,73,77)(H,90,91)(H,94,95)(H2,74,78,79,89)/t34-,39-,40-,41-,43-,44-,45-,46-,47-,48+,49+,50-,51-,52-,53-,54-,55+,56-,57-,58-,62+,63+,64-,65-,66-,69+/m1/s1 | | Synonyms: | MOENOMYCIN | | Definition date: | 2007-02-12 | | Last modified: | 2021-03-01 | | Identifier: | (2R)-3-{[(S)-{[(2R,3R,4R,5S,6S)-3-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-5-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4-hydroxy-6-methyl-5-({(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2-hydroxy-5-oxocyclopenta-1,3-dien-1-yl)carbamoyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-6-carbamoyl-4-(carbamoyloxy)-5-hydroxy-5-methyltetrahydro-2H-pyran-2-yl]oxy}(hydroxy)phosphoryl]oxy}-2-[(3,8,8,14,18-pentamethyl-11-methylidenenonadeca-2,6,13,17-tetraen-1-yl)oxy]propanoic acid (non-preferred name) |
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 | | 1SZ | | Name: | N-[5-[[4-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxidanylidene-propyl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]amino]-4-oxidanylidene-butyl]carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-4-[[1-methyl-4-[(1-methylimidazol-2-yl)carbonylamino]pyrrol-2-yl]carbonylamino]imidazole-2-carboxamide | | Formula: | C58 H71 N21 O10 | | SMILES: | O=C(NCCCN(C)C)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)NC(=O)c4cc(cn4C)NC(=O)CCCNC(=O)c5cc(cn5C)NC(=O)c8nc(NC(=O)c7cc(NC(=O)c6nccn6C)cn7C)cn8C | | InChi: | InChI=1S/C58H71N21O10/c1-71(2)19-12-16-59-47(80)14-17-62-52(83)41-22-35(28-73(41)4)64-54(85)43-25-37(30-76(43)7)66-55(86)44-24-36(29-77(44)8)65-53(84)42-21-34(27-75(42)6)63-48(81)13-11-15-61-51(82)40-23-38(31-74(40)5)68-58(89)50-69-46(33-79(50)10)70-56(87)45-26-39(32-78(45)9)67-57(88)49-60-18-20-72(49)3/h18,20-33H,11-17,19H2,1-10H3,(H,59,80)(H,61,82)(H,62,83)(H,63,81)(H,64,85)(H,65,84)(H,66,86)(H,67,88)(H,68,89)(H,70,87) | | Synonyms: | PYRROLE-IMIDAZOLE POLYAMIDE | | Definition date: | 2013-07-08 | | Last modified: | 2021-03-01 | | Release date: | 2013-07-17 | | Identifier: | N-(5-{[4-({5-[(5-{[5-({5-[(3-{[3-(dimethylamino)propyl]amino}-3-oxopropyl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}carbamoyl)-1-methyl-1H-pyrrol-3-yl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)carbamoyl]-1-methyl-1H-pyrrol-3-yl}amino)-4-oxobutyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-1-methyl-4-{[(1-methyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1H-pyrrol-2-yl)carbonyl]amino}-1H-imidazole-2-carboxamide |
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 | | 1TB | | Name: | METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL)CARBAMOYLSULFAMOYL]BENZOATE | | Formula: | C15 H17 N5 O6 S | | SMILES: | O=C(OC)c1ccccc1S(=O)(=O)NC(=O)N(c2nc(nc(OC)n2)C)C | | InChi: | InChI=1S/C15H17N5O6S/c1-9-16-13(18-14(17-9)26-4)20(2)15(22)19-27(23,24)11-8-6-5-7-10(11)12(21)25-3/h5-8H,1-4H3,(H,19,22) | | Synonyms: | TRIBENURON METHYL | | Definition date: | 2004-07-01 | | Last modified: | 2021-03-01 | | Identifier: | methyl 2-{[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)(methyl)carbamoyl]sulfamoyl}benzoate |
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