68297461 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 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 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 22 22 23 23 24 25 26 26 26 28 28 28 29 29 30 30 31 31 31 32 32 32 33 34 34 35 36 38 38 38 39 39 39 40 40 40 41 41 42 43 43 44 44 45 45 46 47 47 47 37 41 10 12 19 26 20 32 24 38 25 39 27 40 29 30 33 47 15 37 42 13 14 48 15 49 50 17 18 16 22 23 19 51 21 52 20 21 53 25 54 24 55 27 27 28 56 57 29 58 59 60 61 33 34 35 36 37 62 63 64 35 36 65 66 67 68 69 70 71 72 73 74 75 76 42 43 44 45 77 46 78 46 79 80 81 82 83 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 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 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 48 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 4.6783 11.2674 12.2619 14.2619 10.5165 13.9616 12.3436 9.2619 8.2619 11.0594 4.6783 12.2619 12.6686 12.7619 11.9255 12.03 12.2619 13.7619 12.7619 13.7619 14.2619 12.9435 11.221 11.3255 13.0481 11.2619 12.2391 10.7619 9.7619 8.2619 6.2619 15.2619 7.7619 7.7619 6.7619 6.7619 5.2619 9.603 14.7706 11.5346 3.732 3.732 2.866 2.866 2 2 7.7619 12.881 13.033 13.2056 11.6419 14.0719 14.8819 13.4451 10.6546 10.6793 11.3695 11.3445 10.6542 9.1793 9.8695 15.2619 15.8819 15.2619 8.0719 6.4519 6.4519 9.8551 9.0366 9.3508 15.1351 15.2722 14.4062 11.1701 11.033 11.899 2.866 2.866 1.4631 1.4631 8.2988 7.4519 7.2249 5.178 -0.9274 2.6413 2.6413 -5.5701 -5.208 -6.3836 4.3733 6.1054 -1.9055 3.5686 -0.8228 -1.7364 0.0432 -2.4055 -3.4 0.9092 0.0432 1.7752 1.7752 0.9092 -3.8068 -3.9878 -4.9824 -4.8013 2.6413 -5.3891 3.5073 3.5073 4.3733 4.3733 2.6413 5.2393 3.5073 5.2393 3.5073 4.3733 -5.1634 -4.6203 -6.9714 4.8733 3.8733 5.3733 3.3733 4.8733 3.8733 6.9714 -0.8553 -2.238 -1.4264 0.9092 -0.4938 0.9092 -3.4424 -3.7356 2.4292 2.0307 3.7193 4.1179 3.2952 2.8967 2.0213 2.6413 3.2613 2.9704 5.7763 2.9704 -4.597 -4.9112 -5.7298 -5.1218 -4.2558 -4.1187 -6.4698 -7.3358 -7.473 5.9933 2.7533 5.1833 3.5633 7.2814 7.5083 6.6614 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 22 23 24 25 30 30 31 31 33 34 41 41 42 43 44 45 37 41 37 42 14 17 18 22 23 19 21 20 21 25 24 27 27 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 2021.05.07 979 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 14 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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propoxy]-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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]propoxy]-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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propoxy]-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-[3-[4-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]propoxy]-4-methoxy-phenyl]-3-(3,4,5-trimethoxyphenyl)-2-isoxazoline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H36N2O8S/c1-39-27-13-11-22(29-21-26(38-46-29)24-19-32(41-3)35(43-5)33(20-24)42-4)17-31(27)45-16-8-15-44-28-14-12-23(18-30(28)40-2)36-37-25-9-6-7-10-34(25)47-36/h6-7,9-14,17-20,29H,8,15-16,21H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLKZRBYEYXHHMF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.21923728 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H36N2O8S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 656.7 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)OCCCOC4=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)OCCCOC4=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 2021.05.07 656.21923728 47 1 0 1 0 0 0 0 1 -1