68297427 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 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 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 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 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 23 24 24 25 25 26 27 28 28 29 29 30 31 33 33 34 35 35 36 36 36 37 38 38 38 39 41 41 41 42 42 42 43 43 43 44 44 45 46 46 47 47 48 48 48 49 49 50 40 44 10 12 20 22 25 33 26 38 30 41 31 42 32 43 34 48 18 40 45 13 14 51 18 52 53 21 24 16 17 54 55 19 56 57 20 58 59 23 25 60 61 62 63 22 64 26 28 29 27 65 66 67 27 68 31 69 30 70 32 32 34 35 37 39 71 37 39 40 72 73 74 75 76 77 78 79 80 81 82 83 84 85 45 46 47 49 86 50 87 88 89 90 50 91 92 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 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 12 2 13 14 51 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 81 82 83 84 85 86 87 88 89 90 91 92 4.6783 16.8551 14.2619 9.2619 15.2619 20.5005 21.9094 22.1185 8.2619 17.5983 4.6783 17.2619 18.2564 16.7619 12.2619 11.2619 12.7619 18.4643 10.7619 13.7619 15.7619 15.2619 19.3779 17.2619 9.7619 15.7619 16.7619 20.1869 19.4824 20.3959 21.1004 21.205 8.2619 7.7619 7.7619 6.2619 6.7619 15.7619 6.7619 5.2619 19.6914 21.8049 22.223 3.732 3.732 2.866 2.866 7.7619 2 2 16.6427 18.873 18.2564 12.8445 12.1542 10.6793 11.3695 12.1793 12.8695 11.3445 10.6542 14.3445 13.6542 15.4519 17.8819 9.1793 9.8695 17.0719 20.1221 18.9808 8.0719 6.4519 16.2988 16.0719 15.2249 6.4519 19.327 19.1899 20.0559 22.4215 21.7401 21.1883 21.6064 22.2878 22.8396 2.866 2.866 8.2988 7.4519 7.2249 1.4631 1.4631 4.3403 -2.5742 0.0714 3.5355 1.8035 -5.5458 -2.3812 -4.3703 5.2676 -3.2433 2.7308 -1.6606 -1.7652 -0.7946 1.8035 1.8035 0.9375 -2.7433 2.6695 0.9375 -0.7946 0.0714 -3.15 0.0714 2.6695 0.9375 0.9375 -2.5622 -4.1446 -4.5513 -2.969 -3.9635 3.5355 4.4016 2.6695 3.5355 4.4016 2.6695 2.6695 3.5355 -6.1336 -1.3867 -5.3648 4.0355 3.0355 4.5355 2.5355 6.1336 4.0355 3.0355 -1.6931 -1.7004 -1.1451 2.0155 2.4141 1.5914 1.1929 0.7254 0.3269 2.8816 3.2801 1.1495 1.548 -1.3315 0.0714 2.4574 2.0589 1.4744 -1.9456 -4.509 2.1326 4.9385 2.3595 3.2064 2.9795 2.1326 -5.632 -6.498 -6.6352 -1.3219 -0.7701 -1.4515 -5.4296 -5.9814 -5.3 5.1555 1.9155 6.4436 6.6705 5.8236 4.3455 2.7255 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 21 22 23 23 24 26 28 29 30 31 33 33 34 35 36 36 44 44 45 46 47 49 40 44 40 45 14 21 24 22 26 28 29 27 27 31 30 32 32 34 35 37 39 37 39 45 46 47 49 50 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 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 17 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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexoxy]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]hexoxy]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexoxy]-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-[6-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]hexoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H42N2O8S/c1-42-30-16-14-25(32-24-29(41-49-32)27-22-35(44-3)38(46-5)36(23-27)45-4)20-34(30)48-19-11-7-6-10-18-47-31-17-15-26(21-33(31)43-2)39-40-28-12-8-9-13-37(28)50-39/h8-9,12-17,20-23,32H,6-7,10-11,18-19,24H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMBJCFGKQBSWFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.26618748 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H42N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 698.8 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)OCCCCCCOC4=C(C=C(C=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)OCCCCCCOC4=C(C=C(C=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 2021.05.07 698.26618748 50 1 0 1 0 0 0 0 1 -1