6001 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 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 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 2 3 7 4 9 5 11 6 12 6 13 14 8 15 10 16 10 21 22 23 24 25 26 27 28 17 29 18 30 19 31 20 32 18 33 34 20 35 36 1 2 1 2 1 1 1 1 1 1 2 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 3.7841 2.918 4.6501 2.918 4.6501 3.7841 3.8001 2.9021 2.008 2 5.5161 2.052 5.5601 3.768 4.752 2.8937 5.5681 4.666 4.7688 3.8334 1.4747 1.4619 5.2061 6.053 5.8261 2.362 1.5151 1.742 6.0934 3.2275 5.2829 2.3556 6.1062 4.6636 5.3093 3.8357 -0.1863 0.3137 0.3137 1.3137 1.3137 1.8137 -1.2278 -1.7555 -0.1931 -1.2347 -0.1863 1.8137 1.8206 2.8552 -1.7484 -2.8405 2.8622 3.383 -2.8333 -3.383 0.1231 -1.5426 -0.7232 -0.4963 0.3507 2.3507 2.1237 1.2768 1.5044 3.159 -1.4281 -3.1484 3.1701 4.003 -3.137 -4.003 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 4 5 5 6 7 7 8 8 9 13 14 15 16 17 19 2 3 7 4 9 5 6 6 13 14 8 15 10 16 10 17 18 19 20 18 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 346 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 00000371E07800000000000000000000000000000000000000003060C1800000000000C15400001800000000000C008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenzo[a]anthracene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenzo[a]anthracene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenzo[a]anthracene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenzo[a]anthracene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenzo[a]anthracene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7,12-dimethylbenz[a]anthracene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16/c1-13-16-8-5-6-9-17(16)14(2)20-18(13)12-11-15-7-3-4-10-19(15)20/h3-12H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARSRBNBHOADGJU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 256.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C 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 2021.10.14 256.125200510 20 0 0 0 0 0 0 0 1 -1