68297396 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 16 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 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 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 24 25 27 27 27 28 28 29 29 30 30 30 31 32 32 32 33 35 35 36 36 36 37 37 37 38 39 39 39 40 40 41 42 42 43 43 44 44 45 46 46 46 34 40 10 12 19 27 23 32 24 36 25 37 26 39 28 29 33 46 15 34 41 13 14 47 15 48 49 17 18 16 20 21 19 50 22 51 23 25 52 24 53 23 54 26 26 28 55 56 57 58 31 33 31 34 35 59 60 61 62 38 38 63 64 65 66 67 68 69 70 71 72 73 41 42 43 44 74 45 75 45 76 77 78 79 80 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 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 12 2 13 14 47 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 77 78 79 80 4.6783 6.7674 7.7619 9.7619 6.0165 9.4616 7.8436 8.2619 9.2619 6.5594 4.6783 7.7619 8.1686 8.2619 7.4255 7.53 7.7619 9.2619 8.2619 8.4436 6.721 9.7619 9.2619 6.8255 8.5481 7.7391 8.2619 7.7619 7.7619 6.2619 6.7619 10.7619 8.2619 5.2619 6.7619 5.103 10.2706 7.7619 7.0346 3.732 3.732 2.866 2.866 2 2 9.7619 7.4242 8.7056 8.533 7.1419 9.5719 8.9451 6.1546 10.3819 8.7368 8.7368 7.2869 7.2869 6.4519 10.7619 11.3819 10.7619 6.4519 4.8508 4.5366 5.3551 9.9062 10.7722 10.6351 8.0719 7.399 6.533 6.6701 2.866 2.866 1.4631 1.4631 9.2249 10.0719 10.2988 -5.6667 1.4274 -2.1413 -2.1413 6.0701 5.708 6.8836 -4.7393 -6.4714 2.4055 -7.2761 1.3228 2.2364 0.4568 2.9055 3.9 -0.4092 0.4568 -1.2752 4.3068 4.4878 -0.4092 -1.2752 5.4824 5.3013 5.8891 -3.0073 -3.8733 -5.6054 -6.4714 -5.6054 -2.1413 -6.4714 -6.4714 -7.3374 5.6634 5.1203 -7.3374 7.4714 -5.9714 -6.9714 -5.4714 -7.4714 -5.9714 -6.9714 -7.3374 0.8029 1.9264 2.738 -0.4092 0.9938 3.9424 4.2356 -0.4092 -3.4058 -2.6088 -3.4748 -4.2718 -5.0684 -2.7613 -2.1413 -1.5213 -7.8744 6.2298 5.4112 5.097 4.6187 4.7558 5.6218 -7.8744 7.973 7.8358 6.9698 -4.8514 -8.0914 -5.6614 -7.2814 -7.6474 -7.8744 -7.0274 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 11 11 12 14 14 16 16 17 18 19 20 21 22 24 25 29 29 30 30 33 35 40 40 41 42 43 44 34 40 34 41 14 17 18 20 21 19 22 23 25 24 23 26 26 31 33 31 35 38 38 41 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 963 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C004000000000000000000000000001620000003060C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0F0FE0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-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-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]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-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]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-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]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-[5-(1,3-benzothiazol-2-yl)-2-methoxy-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-[5-(1,3-benzothiazol-2-yl)-2-methoxy-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/C35H34N2O8S/c1-38-26-12-10-21(28-20-25(37-45-28)23-18-31(40-3)34(42-5)32(19-23)41-4)16-29(26)43-14-15-44-30-17-22(11-13-27(30)39-2)35-36-24-8-6-7-9-33(24)46-35/h6-13,16-19,28H,14-15,20H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPSNDCLYNFXGMX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.20358722 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H34N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.7 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=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)OC 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=C(C=CC(=C4)C5=NC6=CC=CC=C6S5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 642.20358722 46 1 0 1 0 0 0 0 1 -1