23663996 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 17 16 11 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 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 3 1 4 -1 1 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 30 31 31 31 32 33 33 34 35 35 36 36 37 37 38 39 39 40 40 41 42 41 11 14 4 13 13 24 71 34 36 9 10 11 12 10 43 44 45 46 47 48 13 49 50 15 16 51 17 52 53 18 19 20 54 55 22 56 23 57 21 25 24 27 26 29 26 58 30 31 28 59 60 32 61 32 62 33 69 63 64 65 66 67 68 70 34 72 35 37 73 38 39 38 74 40 41 75 42 76 42 77 1 1 1 7 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 14 2 16 15 51 2 1 29 22 69 33 72 34 2 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 2 12.4583 17.6545 16.7885 15.9224 10.2263 5.5301 14.1904 14.6904 13.6904 13.3244 15.0564 15.9224 11.5923 11.5923 10.7263 12.4583 9.8602 10.7263 12.4583 11.5923 8.9942 9.8602 10.7263 13.3244 8.9942 11.5923 13.3244 8.1282 9.8602 11.2263 12.4583 7.2622 6.3961 6.3961 4.6641 5.5301 4.6641 3.7702 3.7702 2.8641 2.8641 14.798 15.273 13.1078 13.5827 13.7229 12.9258 15.4549 14.6579 12.1292 11.3803 10.9817 12.6704 13.0689 9.8602 11.2632 9.8602 13.8613 8.4573 11.0554 13.8613 9.5502 9.3233 10.1703 10.6893 11.5363 11.7632 8.1282 12.4583 9.6063 7.2622 6.9331 5.5301 3.7773 3.7773 2.3284 -1.7742 -1.75 -1.75 -1.25 -2.75 2.116 -1.75 -1.75 -2.616 -2.616 -1.25 -1.25 -1.75 -1.25 -0.25 -1.75 0.25 -1.25 -2.75 1.25 1.75 -1.75 -3.25 1.25 1.75 -2.75 2.75 2.75 -1.25 0.75 0.384 3.25 -1.75 -1.25 -0.25 -1.25 0.25 -0.25 -1.7847 0.2847 -1.2708 -0.2292 -3.2266 -2.404 -2.404 -3.2266 -0.7751 -0.7751 -0.7751 -0.7751 -0.94 0.3326 -0.3577 -0.3326 0.3577 -0.63 -3.06 -3.87 1.44 -3.06 3.06 3.06 1.2869 0.44 0.2131 0.074 -0.153 0.694 -0.63 3.87 2.116 -2.37 0.06 0.87 -2.4046 0.9046 0.0829 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 14 16 16 18 19 20 20 21 22 23 25 27 28 34 35 36 36 37 38 39 40 41 34 36 15 18 19 22 23 21 25 27 26 26 28 32 32 35 37 38 39 38 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 898 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E30204400000000000000000018000000000000003C60C1000000000000B1F400001E06000800000E4E85DE20B2C8F2081208A80324F24C00828020210730089821306E980826F2E1939184700864C001E8D80798C0E00F84000200021200000800040004240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[(1<I>R</I>)-1-[3-[(<I>E</I>)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloranylquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-oxidanylpropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-[[[(1R)-1-[3-[(E)-2-(7-chloro-2-quinolyl)vinyl]phenyl]-3-[2-(1-hydroxy-1-methyl-ethyl)phenyl]propyl]thio]methyl]cyclopropyl]acetate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBFBRXGCXUHRJY-HKHDRNBDSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 607.1923871 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H35ClNNaO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 608.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 607.1923871 42 1 1 0 1 1 0 0 2 1