68297391 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 28 29 29 30 30 30 31 31 31 32 32 32 34 34 34 35 35 36 36 37 38 39 39 40 41 41 42 42 43 43 44 33 39 9 11 18 26 22 28 23 31 24 32 25 34 27 29 14 33 40 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 57 58 59 35 36 33 37 38 60 61 62 63 64 65 66 67 68 37 69 38 70 71 72 40 41 42 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 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 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 13.8551 11.2619 12.2619 18.9094 17.5005 19.1185 9.2619 14.5983 4.6783 14.2619 15.2564 13.7619 15.4643 16.3779 12.7619 14.2619 12.2619 16.4824 17.1869 13.7619 12.7619 18.1004 17.3959 18.205 10.7619 9.7619 12.7619 8.2619 6.2619 18.8049 16.6914 5.2619 19.223 7.7619 7.7619 6.7619 6.7619 3.732 3.732 2.866 2.866 2 2 14.5996 15.873 15.2564 12.4519 14.8819 15.9808 17.1221 14.0719 11.3445 10.6542 9.1793 9.8695 13.2988 13.0719 12.2249 19.4215 18.7401 18.1883 16.327 16.1899 17.0559 18.6064 19.2878 19.8396 8.0719 8.0719 6.4519 6.4519 2.866 2.866 1.4631 1.4631 4.2733 -0.9091 1.7365 3.4685 -0.7161 -3.8808 -2.7052 3.4685 -1.5782 2.6638 0.0044 -0.1001 0.8705 -1.0782 -1.485 0.8705 1.7365 1.7365 -2.4795 -0.8972 2.6025 2.6025 -1.3039 -2.8862 -2.2984 2.6025 2.6025 4.3346 3.4685 3.4685 0.2784 -4.4685 3.4685 -3.6997 4.3346 2.6025 4.3346 2.6025 3.9685 2.9685 4.4685 2.4685 3.9685 2.9685 0.5244 -0.0353 0.5199 0.3335 1.7365 -2.8439 -0.2806 3.1394 2.8146 3.2131 2.3905 1.9919 4.0246 4.8715 4.6446 0.3432 0.895 0.2136 -3.967 -4.833 -4.9701 -3.7645 -4.3163 -3.6349 4.8715 2.0656 4.8715 2.0656 5.0885 1.8485 4.2785 2.6585 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 29 29 30 30 35 36 39 39 40 41 42 43 33 39 33 40 13 16 17 19 20 18 21 22 24 23 22 25 25 35 36 37 38 37 38 40 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 2021.05.07 906 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 00000371F07F38004000000000000000000000000001620000003060C180000000005801F400001E04040000000C1CA1DE0232C7B2181408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807D0F0FE0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[3-[2-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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-[4-(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/c1-37-27-14-11-22(28-20-26(36-43-28)23-18-30(38-2)33(40-4)31(19-23)39-3)17-29(27)42-16-15-41-24-12-9-21(10-13-24)34-35-25-7-5-6-8-32(25)44-34/h5-14,17-19,28H,15-16,20H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHTWFRWOZRGUFA-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=C(C=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=C(C=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