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1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 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 11 2 12 13 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 81 82 4.6783 16.7564 12.7619 13.7619 9.2619 17.5073 14.0621 15.6802 16.9643 4.6783 15.7619 15.3551 15.2619 16.0983 15.9938 14.2619 15.7619 13.7619 14.2619 15.2619 11.2619 12.2619 15.0802 16.8028 10.7619 16.6982 14.9757 15.7847 9.7619 8.2619 14.2619 6.2619 7.7619 7.7619 6.7619 6.7619 18.4208 13.9576 5.2619 16.4892 3.732 3.732 2.866 2.866 2 2 16.0996 14.9907 14.8182 13.9519 16.3819 15.5719 10.6793 11.3695 12.8445 12.1542 14.5786 17.3692 11.3445 10.6542 9.1793 9.8695 13.7249 14.5719 14.7988 8.0719 8.0719 6.4519 6.4519 18.1686 18.9872 18.673 14.5742 13.8928 13.341 16.8536 16.9908 16.1248 2.866 2.866 1.4631 1.4631 0.7615 -0.8047 -2.6413 -4.3733 -0.0432 3.8381 3.476 4.6516 0.1735 -0.8479 -0.9092 0.0043 -1.7752 0.6735 1.668 -1.7752 -2.6413 -2.6413 -3.5073 -3.5073 -1.7752 -1.7752 2.0747 2.2558 -0.9092 3.2503 3.0692 3.657 -0.9092 -0.0432 -5.2393 -0.0432 0.8228 -0.9092 0.8228 -0.9092 3.4313 4.4705 -0.0432 5.2393 0.4568 -0.5432 0.9568 -1.0432 0.4568 -0.5432 -1.4292 0.5059 -0.3057 -1.2383 -2.6413 -4.0442 -1.9873 -2.3858 -1.5632 -1.1647 1.7103 2.0036 -0.6972 -0.2986 -1.1213 -1.5198 -5.5493 -5.7763 -4.9293 1.3598 -1.4462 1.3598 -1.4462 2.8649 3.1792 3.9977 4.5353 5.0871 4.4057 4.7378 5.6038 5.7409 1.5768 -1.6632 0.7668 -0.8532 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 23 24 26 27 30 30 32 32 33 34 41 41 42 43 44 45 39 41 39 42 13 16 17 23 24 18 20 19 20 27 26 28 28 33 34 35 36 35 36 42 43 44 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 937 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 14 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-[4-[4-(1,3-benzothiazol-2-yl)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)phenoxy]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)phenoxy]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)phenoxy]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)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)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/C36H36N2O7S/c1-39-29-16-13-24(30-22-28(38-45-30)25-20-32(40-2)35(42-4)33(21-25)41-3)19-31(29)44-18-8-7-17-43-26-14-11-23(12-15-26)36-37-27-9-5-6-10-34(27)46-36/h5-6,9-16,19-21,30H,7-8,17-18,22H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VZLGAEKHYQPVJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.22432267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H36N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 640.7 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)OCCCCOC4=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)OCCCCOC4=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 2021.05.07 640.22432267 46 1 0 1 0 0 0 0 1 -1