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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 72 4.6207 5.4867 3.7546 8.0848 5.4867 8.9508 3.7546 7.2188 4.6207 8.9508 7.2188 8.0848 3.7392 5.4772 2.888 8.9948 5.4712 9.8447 2.8786 7.2027 3.763 9.8447 7.2042 8.94 4.6207 6.3527 4.6207 8.0848 6.3527 8.0848 2.8708 6.3261 2.8908 9.8786 6.3358 9.8108 3.7325 4.6073 2.0048 9.0028 4.6151 10.7508 2 8.1007 3.7553 10.7508 8.0752 8.9489 5.1576 6.3527 5.1576 7.5478 6.3527 7.5478 2.3327 6.3088 2.356 10.4156 6.3334 10.3388 3.1947 4.6104 1.4705 9.5409 4.6175 11.2865 1.4628 8.0983 3.2171 11.2865 8.0734 9.4873 1.9754 2.4754 -0.5246 1.9754 -2.5246 -0.5246 0.4754 2.4754 -2.0246 0.4754 -2.5246 -2.0246 2.4675 3.4684 -1.0485 2.4822 -3.5273 -1.0593 0.9633 3.5169 -2.5409 1.01 -3.5341 -2.5295 0.9754 1.9754 -1.0246 0.9754 -2.0246 -1.0246 1.9661 3.9837 -2.0496 2.011 -4.0354 -2.0518 3.477 3.9808 -0.5531 3.5238 -4.0303 -0.5455 0.4596 4.0446 -3.5338 0.4962 -4.0446 -3.5389 0.6654 1.3554 -0.7146 0.6654 -1.4046 -0.7146 2.274 4.6035 -2.3632 2.321 -4.6554 -2.3768 3.7855 4.6008 -0.8677 3.8317 -4.6503 -0.8575 0.7691 4.6646 -3.8417 0.8082 -4.6646 -3.8463 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 37 39 40 41 42 47 2 13 25 14 26 7 15 27 8 16 28 9 17 29 10 18 30 19 25 20 26 21 27 22 28 12 23 29 24 30 31 37 32 38 33 39 34 40 35 41 36 42 31 43 32 44 33 45 34 46 35 47 36 48 38 43 44 45 46 48 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 932 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C00000000000000000000000000000000000000003060C1830000000000C15400001800000000000C008018003000C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.0<SUP>3,44</SUP>.0<SUP>6,43</SUP>.0<SUP>8,41</SUP>.0<SUP>11,40</SUP>.0<SUP>13,38</SUP>.0<SUP>16,37</SUP>.0<SUP>18,35</SUP>.0<SUP>21,34</SUP>.0<SUP>23,32</SUP>.0<SUP>26,31</SUP>.0<SUP>29,46</SUP>]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,4,6,8(41),9,11,13(38),14,16,18(35),19,21(34),22,24,26(31),27,29,32,36,39,42,44,47-tetracosaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C48H24/c1-2-26-14-28-5-6-30-16-32-9-10-34-18-36-12-11-35-17-33-8-7-31-15-29-4-3-27-13-25(1)37-19-39(27)41(29)21-43(31)45(33)23-47(35)48(36)24-46(34)44(32)22-42(30)40(28)20-38(26)37/h1-24H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TYPKKLUFDMGLAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.187800766 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C48H24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=CC3=C4C=C2C5=CC6=C(C=CC7=CC8=C(C=C76)C9=CC2=C(C=CC6=C2C=C2C(=C6)C=CC6=C2C=C4C(=C6)C=C3)C=C9C=C8)C=C51 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=CC3=C4C=C2C5=CC6=C(C=CC7=CC8=C(C=C76)C9=CC2=C(C=CC6=C2C=C2C(=C6)C=CC6=C2C=C4C(=C6)C=C3)C=C9C=C8)C=C51 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.187800766 48 0 0 0 0 0 0 0 1 -1