68297540 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 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 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 16 16 17 17 18 18 19 20 21 21 21 21 22 23 23 24 24 25 25 26 26 26 27 28 29 29 31 31 32 33 33 33 34 34 34 35 35 36 37 39 39 39 40 40 40 41 41 41 42 42 43 44 44 45 45 46 46 47 48 48 48 38 42 10 12 19 23 20 34 29 31 27 39 28 40 30 41 32 48 15 38 43 13 14 49 15 50 51 17 18 16 24 25 19 52 22 53 20 22 23 26 54 55 56 57 58 28 59 27 60 29 61 62 30 30 63 64 32 35 36 36 37 38 65 66 67 37 68 69 70 71 72 73 74 75 76 77 78 79 43 44 45 46 80 47 81 47 82 83 84 85 86 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 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 49 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 4.6783 15.3551 12.7619 13.7619 9.2619 20.4094 19.0005 20.6185 8.2619 16.0983 4.6783 15.7619 16.7564 15.2619 16.9643 17.8779 14.2619 15.7619 13.7619 14.2619 11.2619 15.2619 12.2619 17.9824 18.6869 10.7619 19.6004 18.8959 9.7619 19.705 8.2619 7.7619 6.2619 14.2619 7.7619 6.7619 6.7619 5.2619 20.3049 18.1914 20.723 3.732 3.732 2.866 2.866 2 2 7.7619 16.0996 17.373 16.7564 13.9519 16.3819 10.6793 11.3695 15.5719 12.8445 12.1542 17.4808 18.6221 11.3445 10.6542 9.1793 9.8695 14.7988 14.5719 13.7249 8.0719 6.4519 6.4519 20.9215 20.2401 19.6883 17.827 17.6899 18.5559 20.1064 20.7878 21.3396 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 3.9072 -2.1412 0.5044 2.2365 3.1025 -1.9482 -5.1128 -3.9372 4.8346 -2.8103 2.2978 -1.2276 -1.3321 -0.3616 -2.3103 -2.717 -0.3616 0.5044 0.5044 1.3705 1.3705 1.3705 1.3705 -3.7116 -2.1292 2.2365 -2.536 -4.1183 2.2365 -3.5305 3.1025 3.9685 3.1025 3.1025 2.2365 3.9685 2.2365 3.1025 -0.9537 -5.7006 -4.9318 3.6025 2.6025 4.1025 2.1025 3.6025 2.6025 5.7006 -0.7076 -1.2673 -0.7121 -0.8985 0.5044 1.1584 0.7599 1.9074 1.5825 1.981 -4.076 -1.5126 2.4485 2.8471 2.0244 1.6259 2.7925 3.6394 3.4125 1.6996 4.5055 1.6996 -0.8889 -0.3371 -1.0185 -5.199 -6.065 -6.2022 -4.9966 -5.5484 -4.867 4.7225 1.4825 3.9125 2.2925 6.0106 6.2375 5.3906 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 24 25 27 28 31 31 32 33 33 35 42 42 43 44 45 46 38 42 38 43 14 17 18 24 25 19 22 20 22 28 27 30 30 32 35 36 36 37 37 43 44 45 46 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 994 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 15 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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butoxy]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]butoxy]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butoxy]-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-[4-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]butoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H38N2O8S/c1-40-28-14-12-23(30-22-27(39-47-30)25-20-33(42-3)36(44-5)34(21-25)43-4)18-32(28)46-17-9-8-16-45-29-15-13-24(19-31(29)41-2)37-38-26-10-6-7-11-35(26)48-37/h6-7,10-15,18-21,30H,8-9,16-17,22H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JLBOQOZJWONTJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.23488735 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H38N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.8 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)OCCCCOC4=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)OCCCCOC4=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 2021.05.07 670.23488735 48 1 0 1 0 0 0 0 1 -1