68297441 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 16 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 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 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 23 24 26 26 26 27 27 28 28 29 29 29 30 30 30 31 32 32 32 33 33 33 35 35 35 36 36 37 37 38 38 39 40 41 41 42 42 43 43 44 34 38 9 11 18 26 22 29 23 32 24 33 25 35 27 28 14 34 39 12 13 45 14 46 47 16 17 15 19 20 18 48 21 49 22 24 50 23 51 22 52 25 25 27 53 54 55 56 31 36 57 58 59 31 34 37 60 61 62 63 64 65 66 67 68 69 40 70 40 71 39 41 42 72 43 73 44 74 44 75 76 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 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 11 2 12 13 45 3 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 4.6783 14.3497 10.7619 9.7619 16.7097 18.7458 18.5368 8.2619 15.3007 4.6783 13.7619 14.3497 12.7619 15.3007 16.1097 12.2619 12.2619 11.2619 17.0233 16.0052 11.2619 10.7619 16.8142 17.8323 17.7278 9.7619 9.2619 7.7619 9.2619 6.2619 6.7619 15.7962 18.8504 5.2619 19.4503 8.2619 6.7619 3.732 3.732 7.7619 2.866 2.866 2 2 13.4804 13.8127 14.6018 12.5719 12.5719 17.0881 15.4388 10.9519 9.1793 9.8695 9.8445 9.1542 8.7249 8.9519 9.7988 6.4519 15.544 15.2298 16.0483 19.467 18.9152 18.2338 19.7025 20.0167 19.1982 8.8819 6.4519 8.0719 2.866 2.866 1.4631 1.4631 4.5055 0.1796 1.1027 -0.6294 -4.294 -1.4915 -3.4805 1.9687 -0.1294 2.896 -0.6294 -1.4384 -0.6294 -1.1294 -1.7172 0.2366 -1.4954 0.2366 -1.3104 -2.7117 -1.4954 -0.6294 -3.2995 -1.8982 -2.8927 1.1027 1.9687 2.8347 -1.4954 3.7007 2.8347 -4.7007 -0.497 3.7007 -3.0738 3.7007 4.5668 4.2007 3.2007 4.5668 4.7007 2.7007 4.2007 3.2007 -0.077 -1.7484 -2.0048 0.7736 -2.0324 -0.6938 -2.9639 -2.0324 0.8906 0.4921 2.1807 2.5793 -1.1854 -2.0324 -1.8054 2.2978 -4.1343 -4.9529 -5.2671 -0.5618 0.1196 -0.4322 -3.6402 -2.8216 -2.5074 3.7007 5.1037 5.1037 5.3207 2.0807 4.5107 2.8907 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 11 13 13 15 15 16 17 18 19 20 21 23 24 28 28 30 30 36 37 38 38 39 41 42 43 34 38 34 39 13 16 17 19 20 18 21 22 24 23 22 25 25 31 36 31 37 40 40 39 41 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 914 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371F07F38004000000000000000000000000001620000003060C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0E0FC0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxyphenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[3-(1,3-benzothiazol-2-yl)phenoxy]ethoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H32N2O7S/c1-37-27-13-12-21(28-20-26(36-43-28)23-18-30(38-2)33(40-4)31(19-23)39-3)17-29(27)42-15-14-41-24-9-7-8-22(16-24)34-35-25-10-5-6-11-32(25)44-34/h5-13,16-19,28H,14-15,20H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJKNLGGBAIDQMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.19302254 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H32N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCOC4=CC=CC(=C4)C5=NC6=CC=CC=C6S5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2CC(=NO2)C3=CC(=C(C(=C3)OC)OC)OC)OCCOC4=CC=CC(=C4)C5=NC6=CC=CC=C6S5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 612.19302254 44 1 0 1 0 0 0 0 1 -1