16069301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 29 30 31 31 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 41 41 42 43 44 44 45 45 46 46 47 47 48 49 23 34 27 35 28 36 32 37 29 30 42 84 50 85 48 50 51 86 51 16 30 57 15 38 80 44 17 19 52 18 53 54 20 55 56 22 25 21 24 22 23 26 27 28 58 29 59 31 60 28 32 33 32 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 40 41 40 42 50 77 43 78 43 79 45 47 46 81 48 51 49 82 49 83 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 16 13 17 19 52 1 1 15 -1 14 44 45 47 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 1.2829 3.881 8.2111 2.1489 5.613 7.345 4.0371 4.747 4.747 4.471 5.471 6.0945 3.8475 5.872 4.971 4.0701 4.8772 6.7416 2.961 3.4534 5.7333 6.6718 2.0791 4.6005 2.4726 1.8621 4.1666 3.885 6.4788 8.3994 0.5925 3.881 3.0149 3.881 3.0149 2.1489 2.1489 5.613 5.613 6.479 6.479 7.345 7.345 3.0149 6.479 4.8009 6.0296 5.3331 6.6531 6.4811 3.4189 7.297 2.9577 3.7194 2.2021 4.7252 3.8976 3.608 3.2673 3.8315 4.5027 6.1275 6.9897 6.83 8.6706 8.957 8.1283 0 0.4097 1.1849 4.4179 3.0149 1.612 5.2839 5.0761 6.479 7.882 0.7459 3.881 5.613 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 18.206 19.706 13.206 19.706 11.706 11.706 6.7967 16.206 15.206 5.8957 5.8957 5.1139 5.1139 4.139 3.7051 4.139 2.6677 3.5656 5.5335 3.3763 2.0743 2.5263 5.1044 7.623 3.3803 4.1479 8.5239 1.248 0.5109 2.4035 2.9698 16.706 18.206 17.706 16.206 17.706 16.706 14.706 13.706 13.206 15.206 13.706 14.706 19.206 12.206 6.4207 6.1648 6.5002 4.8449 5.5987 6.843 3.841 6.1535 2.8163 2.8224 8.7929 9.0825 8.2549 1.3015 0.6303 1.1945 0 0.1597 1.0218 1.8459 2.6747 2.9611 3.1526 2.3774 2.7871 18.016 15.586 16.396 16.516 13.396 15.826 15.016 17.896 20.326 11.086 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 19 19 20 20 21 22 23 24 25 26 27 29 31 38 38 39 39 41 42 13 22 25 21 24 23 26 27 28 29 31 28 32 32 40 41 40 42 43 43 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C00000000000000000000000000000000000000306080000608000000014000001E00180800000C2CC1980632CE82E20600A803A5F25802920C002422001888815EECD80D27368EB59F84716265FE158AF987BCF8FF8EA0400148001840004080029000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2E)-2-(3-carboxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-hydroxy-benzoic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2E)-2-(3-carboxy-4-oxo-1-cyclohexa-2,5-dienylidene)hydrazinyl]-2-hydroxybenzoic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2<I>E</I>)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-hydroxybenzoic acid;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2E)-2-(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-hydroxybenzoic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2E)-2-(3-carboxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)hydrazinyl]-2-oxidanyl-benzoic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(N'E)-N'-(3-carboxy-4-keto-cyclohexa-2,5-dien-1-ylidene)hydrazino]-2-hydroxy-benzoic acid;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C14H10N2O6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-3-1-7(5-9(11)13(19)20)15-16-8-2-4-12(18)10(6-8)14(21)22/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-6,15,17H,(H,19,20)(H,21,22)/b;16-8+/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DLFUSXUZEDNYPS-MWRXPWMXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.22207356 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H35N3O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC(=C(C=C1NN=C2C=CC(=O)C(=C2)C(=O)O)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC(=C(C=C1N/N=C/2\C=CC(=O)C(=C2)C(=O)O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 701.22207356 51 1 1 0 1 1 0 0 2 -1