9811415 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 17 17 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 30 31 32 32 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 41 41 41 42 42 43 43 44 44 45 45 46 47 48 50 50 51 51 52 53 53 53 54 55 55 56 56 57 57 58 60 61 61 61 47 48 24 35 28 36 29 37 33 38 30 31 49 97 49 54 60 59 105 59 60 17 31 67 40 44 89 18 20 62 19 63 64 21 65 66 23 26 22 25 23 24 27 28 29 68 30 69 32 70 29 33 34 33 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 40 41 42 43 49 87 88 45 90 46 91 47 48 46 92 93 50 51 52 94 52 95 96 54 55 59 56 57 98 58 99 58 100 101 61 102 103 104 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 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 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 17 15 18 20 62 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 3.4641 0 10.8412 12.5247 14.3701 7.7572 8.1656 12.4676 2.5981 0.866 10.9155 13.5135 11.7815 10.0494 10.9071 1.732 11.341 12.341 12.9645 10.7175 12.742 11.841 10.94 11.7472 13.6116 9.831 10.3234 12.6032 13.5417 8.9491 11.4704 9.3426 8.7321 11.0366 10.755 13.3487 15.2694 7.4624 2.5981 2.5981 1.732 3.4641 3.4641 1.732 4.3301 4.3301 2.5981 0.866 1.732 2.5981 0.866 1.732 12.6475 11.7815 13.5135 11.7815 13.5135 12.6475 12.6475 10.0494 9.1834 11.6709 12.8996 12.203 13.5231 13.3511 10.2889 14.167 9.8277 10.5894 9.0721 11.5952 10.7675 10.478 10.1373 10.7015 11.3727 12.9975 13.8596 13.7 15.5406 15.827 14.9983 6.87 7.2797 8.0549 1.1215 1.52 1.1951 3.4641 3.4641 4.8671 4.8671 3.135 0.3291 1.732 2.5981 14.0505 11.2445 14.0505 12.6475 9.4934 8.6465 8.8734 13.5135 6.6627 6.6627 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 11.1627 11.1627 13.7054 15.2054 15.2054 12.2054 6.7967 7.6627 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 9.1627 8.1627 9.6627 9.6627 7.6627 6.6627 9.1627 8.1627 6.1627 6.1627 10.6627 5.1627 5.1627 4.6627 13.7054 13.2054 13.2054 12.2054 12.2054 11.7054 14.7054 13.2054 13.7054 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 9.7704 9.0801 7.9727 10.2827 7.0427 9.4727 7.8527 4.8527 4.8527 4.0427 11.7827 13.5154 11.8954 11.8954 11.0854 14.2424 14.0154 13.1685 15.8254 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 20 20 21 21 22 23 24 25 26 27 28 30 32 39 39 40 42 43 44 44 45 47 48 50 51 53 53 54 55 56 57 15 23 26 22 25 24 27 28 29 30 32 29 33 33 40 42 43 45 46 47 48 46 50 51 52 52 54 55 56 57 58 58 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000600000000000000000000000000000000003060C1800608000000015400001E02100800000C2EC1982632CE82C006008802A5D258028208002527000888814EEEC80D2776C5B79FC67B6AE5F615CAF987BCF8FF8EA0000108009A40104000021001348020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-acetoxybenzoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic 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 2-acetyloxybenzoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic 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 2-acetyloxybenzoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic 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 2-acetyloxybenzoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic 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 2-acetyloxybenzoic acid;2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]ethanoic 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 2-acetoxybenzoic acid;2-[2-(2,6-dichloroanilino)phenyl]acetic 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.C14H11Cl2NO2.C9H8O4/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;15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-7,17H,8H2,(H,18,19);2-5H,1H3,(H,11,12)/t16-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YQPNOAQOPKUIST-SQKCAUCHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.2271302 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H44Cl2N2O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 875.7 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.CC(=O)OC1=CC=CC=C1C(=O)O.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl 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.CC(=O)OC1=CC=CC=C1C(=O)O.C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 196 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.2271302 61 1 1 0 0 0 0 0 3 -1