69654582 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 16 8 8 8 8 8 8 8 7 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 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 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 20 22 23 23 23 24 24 25 25 25 27 27 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 36 37 37 38 38 40 40 40 26 27 17 23 19 29 20 32 21 57 19 21 39 40 12 13 19 24 25 56 26 28 14 41 42 16 21 43 15 18 17 44 45 46 47 20 22 48 22 49 24 50 51 52 53 26 54 55 28 30 31 33 34 35 58 36 59 60 61 62 37 63 38 64 36 65 66 39 67 39 68 69 70 71 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 13 9 16 21 43 1 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 4.6783 9.2619 12.7619 8.2619 15.2619 11.2619 13.7619 10.7619 12.7619 6.7619 4.6783 12.2619 13.7619 11.2619 10.7619 14.2619 9.7619 10.7619 12.2619 9.2619 14.2619 9.7619 8.2619 7.7619 6.2619 5.2619 3.732 3.732 12.2619 2.866 2.866 7.7619 12.7619 11.2619 2 2 12.2619 10.7619 11.2619 11.2619 12.8445 12.1542 13.4519 11.0719 14.7988 14.5719 13.7249 11.0719 9.4519 7.6793 8.3695 8.3445 7.6542 6.8445 6.1542 6.4519 15.5719 2.866 2.866 7.2249 7.4519 8.2988 13.3819 10.9519 1.4631 1.4631 12.5719 10.1419 10.7249 11.5719 11.7988 5.5009 2.9641 -1.366 1.232 -0.5 -0.5 -1.366 -4.8301 0.366 3.8301 3.8914 1.232 0.366 1.232 2.0981 1.232 2.0981 0.366 -0.5 1.232 -0.5 0.366 2.9641 3.8301 4.6962 4.6962 5.1962 4.1962 -2.232 5.6962 3.6962 0.366 -3.0981 -2.232 5.1962 4.1962 -3.9641 -3.0981 -3.9641 -5.6962 1.4441 1.8426 0.903 2.635 0.9221 1.769 1.542 -0.1709 -0.1709 2.752 2.3535 4.0422 4.4407 4.9082 5.3067 3.2932 -1.0369 6.3162 3.0762 0.676 -0.1709 0.056 -3.0981 -1.6951 5.5062 3.8862 -4.501 -3.0981 -6.0062 -6.2331 -5.3862 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 13 14 14 15 17 18 20 27 27 28 29 29 30 31 33 34 35 37 38 26 27 26 28 9 15 18 17 20 22 22 28 30 31 33 34 35 36 37 38 36 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 800 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 2 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 00000371E07B38004000000000000000000000000001600000003060C000000000005801F400001E04100800000C2CE1DE0632CFB3C81608AC0324F25C0083F8A0612A384898BDBEEC980F66A2E4B1BB9F7A2AE4D611FAE807F0D0120E21000100000041004200020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-[(4-methoxyphenoxy)-oxomethyl]amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxyphenyl]methyl-(4-methoxyphenoxy)carbonylamino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-phenyl]methyl-(4-methoxyphenoxy)carbonyl-amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[3-[2-(1,3-benzothiazol-2-ylmethylamino)ethoxy]-4-methoxy-benzyl]-(4-methoxyphenoxy)carbonyl-amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H31N3O7S/c1-19(28(33)34)32(29(35)39-22-11-9-21(36-2)10-12-22)18-20-8-13-24(37-3)25(16-20)38-15-14-30-17-27-31-23-6-4-5-7-26(23)40-27/h4-13,16,19,30H,14-15,17-18H2,1-3H3,(H,33,34)/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZXFJMJFTOLJNK-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.18827151 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H31N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2)C(=O)OC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](C(=O)O)N(CC1=CC(=C(C=C1)OC)OCCNCC2=NC3=CC=CC=C3S2)C(=O)OC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.18827151 40 1 1 0 0 0 0 0 1 -1