68297621 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 16 8 8 8 8 8 8 8 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 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 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 23 25 25 26 27 27 28 29 29 30 30 30 31 32 32 33 33 34 34 35 35 36 37 39 39 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 24 27 12 14 13 15 17 41 23 42 36 43 37 44 38 45 24 28 11 12 46 47 13 48 49 50 51 52 53 17 18 20 23 19 22 24 19 22 54 55 21 56 25 29 57 26 26 58 59 28 32 33 31 60 31 34 35 61 39 64 40 65 37 62 36 63 38 38 40 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29 21 60 31 30 61 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 9.2619 12.7619 8.2619 13.7619 16.7619 19.7619 18.7619 4.6783 10.7619 11.2619 9.7619 12.2619 8.2619 13.7619 6.2619 7.7619 7.7619 6.7619 14.2619 15.2619 6.7619 14.2619 5.2619 15.7619 15.2619 3.732 3.732 15.7619 17.2619 16.7619 2.866 2.866 18.2619 16.7619 17.2619 18.7619 18.2619 2 2 7.7619 14.2619 15.7619 20.2619 19.7619 11.3445 10.6542 10.6793 11.3695 9.1793 9.8695 12.8445 12.1542 8.0719 6.4519 13.9519 6.4519 16.3819 15.5719 15.4519 17.0719 18.5719 16.1419 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 14.7988 14.5719 13.7249 15.7619 15.1419 15.7619 20.7988 20.5719 19.7249 19.7619 20.3819 19.7619 3.4028 2.5981 0 4.3301 1.732 -5.1962 -3.4641 -5.1962 1.7933 1.732 0.866 1.732 0.866 2.5981 0 2.5981 3.4641 1.732 3.4641 -0.866 -0.866 1.732 0.866 2.5981 0 0.866 3.0981 2.0981 -1.732 -2.5981 -1.732 3.5981 1.5981 -2.5981 -3.4641 -4.3301 -3.4641 -4.3301 3.0981 2.0981 5.1962 2.5981 -5.1962 -2.5981 -5.1962 1.9441 2.3426 0.654 0.2554 1.52 1.1215 1.0781 1.4766 1.1951 4.001 -1.403 1.1951 -0 1.403 -2.269 -1.1951 -2.0611 -3.4641 4.2181 0.9781 3.4081 1.7881 5.5062 5.7331 4.8862 2.2881 3.135 2.9081 -4.5762 -5.1962 -5.8162 -2.9081 -2.0611 -2.2881 -5.8162 -5.1962 -4.5762 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 1 1 9 9 14 14 15 15 16 16 17 18 20 21 23 25 27 27 28 29 30 30 32 33 34 35 36 37 39 24 27 24 28 17 18 20 23 19 22 19 22 21 25 26 26 28 32 33 31 34 35 39 40 37 36 38 38 40 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 866 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 00000371F07E38004000000000000000000000000001600000003060C180000000005801F400001E04000000000C0CA1DE0232C7B2081408A4032462440083F8A0612A3848983C36EC980D27A2E4B19B86382AE5C015EAE807F0F01E0E20000108000041004000021000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-methoxy-4-[4-[2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)vinyl]phenoxy]butoxy]phenyl]-1,3-benzothiazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H37NO7S/c1-38-28-16-14-24(12-13-25-21-32(40-3)35(42-5)33(22-25)41-4)20-31(28)44-19-9-8-18-43-29-17-15-26(23-30(29)39-2)36-37-27-10-6-7-11-34(27)45-36/h6-7,10-17,20-23H,8-9,18-19H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CUHBTEKYROKNPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.22907369 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H37NO7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCCCOC3=C(C=C(C=C3)C4=NC5=CC=CC=C5S4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C=CC2=CC(=C(C(=C2)OC)OC)OC)OCCCCOC3=C(C=C(C=C3)C4=NC5=CC=CC=C5S4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 627.22907369 45 0 0 0 1 0 1 0 1 -1