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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 10.6603 14.9904 8.9282 16.7224 8.0622 17.5885 4.5981 14.9904 6.3301 15.8564 11.5263 13.2583 12.3923 7.1962 7.1962 15.8564 14.9904 8.0622 14.9904 6.3301 8.0622 16.7224 8.0622 8.9282 15.8564 14.1244 11.5263 5.4641 9.7942 14.1244 16.7224 10.6603 8.9282 9.7942 14.9904 16.7224 14.1244 15.8564 14.1244 12.3923 13.2583 7.1962 17.5885 5.4641 4.5981 17.5885 10.6603 7.1962 12.3923 13.2583 14.1244 15.8564 6.3301 18.4545 14.1244 18.4545 3.732 15.8564 9.7942 2.866 3.732 16.7224 14.9904 2 2.866 16.7224 14.9904 2 15.8564 6.6592 6.9841 6.5856 16.3933 14.7783 14.3798 5.7932 15.3195 7.5252 8.9282 16.3933 13.5874 11.7383 12.1369 14.3364 14.7349 10.4482 10.0497 8.9282 10.3312 13.9123 13.5138 16.3933 13.5874 7.7331 17.5885 4.9272 17.5885 10.9703 10.1233 10.3503 7.7331 12.7023 11.8554 12.0823 13.2583 14.6613 6.3301 18.9914 14.6613 18.9914 17.2594 9.4842 10.3312 10.1042 2.866 4.269 17.2594 14.4534 1.4631 2.866 17.2594 14.4534 1.4631 15.8564 -5.75 1.75 -8.75 4.75 -10.25 6.25 -9.25 8.75 -9.25 7.25 -3.25 -0.25 -1.75 -8.75 -7.75 6.25 5.75 -7.25 4.75 -10.25 -9.25 7.75 -6.25 -7.75 4.25 4.25 -4.25 -10.75 -6.25 0.25 5.75 -4.75 -5.75 -7.25 2.75 8.75 1.25 3.25 3.25 -2.75 -1.25 -10.75 7.25 -11.75 -10.25 9.25 -2.75 -11.75 0.25 -3.25 -1.75 9.25 -12.25 7.75 -2.75 8.75 -10.75 10.25 -9.25 -10.25 -11.75 10.75 10.75 -10.75 -12.25 11.75 11.75 -11.75 12.25 -8.44 -7.1674 -7.8577 6.56 6.3326 5.6423 -8.94 7.56 -5.94 -8.37 4.56 4.56 -4.8326 -4.1423 -0.3326 0.3577 -4.1674 -4.8577 -5.13 -7.56 1.8326 1.1423 2.94 2.94 -10.44 6.63 -12.06 9.87 -2.2131 -2.44 -3.2869 -12.06 0.7869 0.56 -0.2869 -3.87 -1.44 -12.87 7.44 -3.06 9.06 4.44 -9.7869 -9.56 -8.7131 -9.63 -12.06 10.44 10.44 -10.44 -12.87 12.06 12.06 -12.06 12.87 8 8 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 16 18 18 19 19 20 20 22 22 23 24 25 26 28 29 29 35 35 36 40 41 42 43 44 46 48 50 51 54 57 57 58 58 60 61 62 63 64 65 66 67 40 41 15 17 23 24 25 26 28 42 36 43 33 34 38 39 44 33 34 38 39 46 50 51 48 54 53 56 53 55 55 56 60 61 62 63 64 65 66 67 68 68 69 69 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000000000000003C60C183000000000001D400001E00100800000C2CE19A0633FE93C81600A802A6F26C008288292522200998A1BE6CD88E26FAC4BDBB8779A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxo-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]-2-pyridinyl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-methoxy-3-oxopropyl]phenoxy]ethyl-methylamino]pyridin-2-yl]-methylamino]ethoxy]phenyl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[2-[[6-[2-[4-[3-methoxy-3-oxidanylidene-2-[[2-(phenylcarbonyl)phenyl]amino]propyl]phenoxy]ethyl-methyl-amino]pyridin-2-yl]-methyl-amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-benzoylanilino)-3-[4-[2-[[6-[2-[4-[2-(2-benzoylanilino)-3-keto-3-methoxy-propyl]phenoxy]ethyl-methyl-amino]-2-pyridyl]-methyl-amino]ethoxy]phenyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H55N5O8/c1-60(33-35-68-43-29-25-39(26-30-43)37-49(55(64)65)57-47-21-12-10-19-45(47)53(62)41-15-6-4-7-16-41)51-23-14-24-52(59-51)61(2)34-36-69-44-31-27-40(28-32-44)38-50(56(66)67-3)58-48-22-13-11-20-46(48)54(63)42-17-8-5-9-18-42/h4-32,49-50,57-58H,33-38H2,1-3H3,(H,64,65) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IFDLRZDJIILFDO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 925.40506373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H55N5O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 926.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(CCOC1=CC=C(C=C1)CC(C(=O)O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3)C4=NC(=CC=C4)N(C)CCOC5=CC=C(C=C5)CC(C(=O)OC)NC6=CC=CC=C6C(=O)C7=CC=CC=C7 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 925.40506373 69 2 0 2 0 0 0 0 1 -1