299006 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 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 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 2 3 9 22 4 6 5 23 24 5 7 11 8 13 10 14 10 12 25 26 27 28 15 29 16 18 17 30 15 31 32 17 19 33 20 34 21 35 21 36 37 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 3 9 22 3 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 2.9965 3.6144 3.4764 4.4805 4.4644 3.6144 5.3465 4.4805 2 5.3465 5.3624 4.4965 2.7044 6.2565 6.2645 3.5985 2.6964 5.4484 3.5901 5.4652 4.5298 2.7504 2.8988 3.6237 2.0517 1.3822 1.9483 5.8834 5.36 2.1711 6.7898 6.8026 2.1583 5.9793 3.052 6.0057 4.5321 -2.0921 -1.3137 -2.9624 -1.8137 -2.8552 -0.3137 -1.3137 0.1863 -2.0086 -0.3137 -3.383 1.2278 0.1931 -1.8206 -2.8622 1.7555 1.2347 1.7484 2.8405 2.8333 3.383 -1.523 -3.1877 -3.5646 -1.3908 -1.9569 -2.6265 -0.0037 -4.003 -0.1231 -1.5044 -3.1701 1.5426 1.4281 3.1484 3.137 4.003 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 2 2 4 4 5 6 6 7 7 8 8 11 12 12 13 14 16 16 18 19 20 9 4 6 5 7 11 8 13 10 14 10 12 15 16 18 17 15 17 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 399 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 00000371E07800000000000000000000000000000001800000003060C1800000000060C15400001800000000000D008018003200C00000008002204200000200002000000888000000880820228011108020002080000888070080C00EC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methyl-1,2-dihydrobenzo[j]aceanthrylene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-methylcholanthrene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16/c1-13-11-15-6-4-7-16-12-19-17-8-3-2-5-14(17)9-10-18(19)20(13)21(15)16/h2-10,12-13H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JVGJWHQKHATXLD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.125200510 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 268.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=CC=CC3=CC4=C(C1=C23)C=CC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=CC=CC3=CC4=C(C1=C23)C=CC5=CC=CC=C54 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 2021.10.14 268.125200510 21 1 0 1 0 0 0 0 1 -1