14178852 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 17 17 17 17 17 17 17 17 17 17 17 17 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 2 3 4 5 6 7 8 9 10 11 12 13 13 13 13 14 14 14 15 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 27 29 17 18 19 20 25 25 26 26 27 28 29 30 14 17 21 31 18 22 32 16 19 23 33 20 24 34 25 27 25 28 26 29 26 30 23 35 36 24 37 38 39 40 41 42 28 30 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 13 14 17 21 31 3 1 14 13 18 22 32 3 1 15 16 19 23 33 3 1 16 15 20 24 34 3 1 17 1 25 13 27 2 1 18 2 14 25 28 1 1 19 3 26 15 29 2 1 20 4 16 26 30 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 3.7771 3.0006 8.1866 9.4426 3.8916 4.9096 10.1237 9.8208 1.6194 0.9945 9.6623 10.393 4.891 5.233 7.356 7.7323 3.5183 3.2595 8.2198 8.8255 5.3274 6.2167 6.3542 7.2578 3.9961 9.1262 2.1194 1.8605 9.2186 9.5606 4.4527 5.1831 7.2836 7.1131 5.2597 4.7143 5.8063 6.561 6.7467 5.9906 7.302 7.867 -0.8308 2.067 -3.0782 0.3725 3.0782 2.4904 -1.536 -2.1856 -1.2397 1.0923 -2.9281 -0.5381 -0.4569 0.4828 -1.4075 -0.3734 0.1352 1.1011 -2.0788 -0.4144 -1.4671 0.9762 -1.8631 0.6195 2.0837 -1.4662 -0.3737 0.5923 -2.032 -1.0923 -0.8954 1.1008 -2.0233 -0.4034 -2.0834 -1.5592 1.4409 1.4918 -2.343 -2.3652 1.2379 0.7349 3 3 3 3 5 6 6 6 13 14 15 16 17 18 19 20 21 22 23 24 1 2 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 782 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 00000371C0780000078000000000000000000000000183040800204000000000180000000000001802000000000D028000800000000000008000004000000000002000000008400002080000020100000000000080000800030080C00E80000000000000000000000000000001100048800200 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,6<I>S</I>,9<I>R</I>,14<I>R</I>)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.1<SUP>6,9</SUP>.0<SUP>2,13</SUP>.0<SUP>5,10</SUP>]octadeca-7,15-diene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecakis(chloranyl)pentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,6S,9R,14R)-1,6,7,8,9,14,15,16,17,17,18,18-dodecachloropentacyclo[12.2.1.16,9.02,13.05,10]octadeca-7,15-diene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5?,6?,7?,8?,13-,14-,15+,16+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGQQAJOWXNCOPY-MZZULMBRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 653.711282 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H12Cl12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 653.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2C(CCC3C1[C@]4(C(=C([C@@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl)[C@@]5(C(=C([C@]2(C5(Cl)Cl)Cl)Cl)Cl)Cl 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 2021.10.14 647.720133 30 8 4 4 0 0 0 0 1 -1