59731202 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 16 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 33 33 34 35 35 36 36 37 37 38 30 32 32 33 20 28 31 79 31 32 34 9 10 11 12 9 13 14 15 39 40 16 17 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 18 56 19 57 20 58 20 59 22 23 60 61 25 62 63 24 64 65 26 68 69 27 66 67 28 70 71 29 72 73 74 75 30 76 77 31 78 34 35 36 37 80 38 81 38 82 83 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 2 1 1 30 1 29 31 78 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 6.2619 4.6783 6.7619 8.2619 8.2619 4.6783 4.7619 4.7619 4.2619 5.2619 5.6279 3.8958 5.2619 3.8958 5.6279 4.7619 6.2619 5.2619 6.7619 6.2619 6.2619 6.7619 6.7619 6.2619 6.2619 6.7619 6.7619 6.2619 6.2619 6.7619 7.7619 5.2619 3.732 3.732 2.866 2.866 2 2 3.7869 3.7869 5.3179 6.1648 5.9379 4.2058 3.3589 3.5858 4.7249 5.5719 5.7988 3.5858 3.3589 4.2058 5.9379 6.1648 5.3179 4.1419 6.5719 4.9519 7.3819 5.7869 5.7869 7.2368 7.2368 7.2368 7.2368 5.7869 5.7869 5.7869 5.7869 7.2368 7.2368 7.2368 7.2368 5.7869 5.7869 5.7869 5.7869 6.1419 8.8819 2.866 2.866 1.4631 1.4631 7.2942 8.099 -2.232 5.5622 7.2942 6.4895 -5.6962 -7.4282 -6.5622 -4.8301 -6.1962 -5.1962 -8.2942 -7.9282 -6.9282 -3.9641 -4.8301 -3.0981 -3.9641 -3.0981 2.0981 2.9641 1.232 0.366 3.8301 -0.5 4.6962 -1.366 5.5622 6.4282 6.4282 7.2942 7.7942 6.7942 8.2942 6.2942 7.7942 6.7942 -6.1636 -6.9607 -6.7331 -6.5062 -5.6592 -4.6592 -4.8862 -5.7331 -8.6042 -8.8312 -7.9842 -7.3913 -8.2382 -8.4651 -7.4651 -6.6182 -6.3913 -3.9641 -5.3671 -2.5611 -3.9641 2.4966 1.6996 2.5656 3.3626 0.8335 1.6306 4.2287 3.4316 0.7646 -0.0325 -0.8985 -0.1015 4.2976 5.0947 -0.9675 -1.7646 5.9607 5.1636 6.4282 5.5622 8.9142 5.6742 8.1042 6.4842 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 2 2 6 6 10 10 16 17 18 19 30 33 33 34 35 36 37 32 33 32 34 16 17 18 19 20 20 29 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E300060000000000000000000000000016000000030600000000000005801F400001E04000800000E0CA5DE02B2CFB2081608AC0324F24C0083F9A0612A3848983D366C980C26B2E4B19B867828E4C01148E80798C8F08FA0000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(1,1,3,3-tetramethylbutyl)phenoxy]undecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)-11-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]undecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]undecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]undecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-11-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]undecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)-11-[4-(1,1,3,3-tetramethylbutyl)phenoxy]undecanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H45NO3S2/c1-31(2,3)23-32(4,5)24-18-20-25(21-19-24)36-22-14-10-8-6-7-9-11-17-28(29(34)35)38-30-33-26-15-12-13-16-27(26)37-30/h12-13,15-16,18-21,28H,6-11,14,17,22-23H2,1-5H3,(H,34,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XPVLJTYOPSHQPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 11.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.28408664 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H45NO3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCCCCCCCCC(C(=O)O)SC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCCCCCCCCC(C(=O)O)SC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 555.28408664 38 1 0 1 0 0 0 0 1 -1