2917207 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 17 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 20 20 21 21 22 19 13 15 5 6 9 7 23 24 8 25 26 8 27 28 29 30 10 12 11 13 15 17 18 31 14 16 19 16 20 18 32 33 21 22 34 22 35 36 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 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 2.9176 4.666 4.666 6.4144 7.2166 5.5987 6.8966 5.8967 6.426 5.5321 5.5321 7.3321 4.666 3.8 4.666 3.8 6.426 7.3321 2.9061 2.9061 2 2 7.5328 7.78 5.0294 5.2949 7.5015 6.8247 5.9544 5.2888 7.8678 6.4188 7.8678 2.9132 1.4643 1.4643 1.245 1.2104 -2.7896 1.245 1.8421 1.8234 2.7896 2.778 0.2451 -0.2896 -1.2896 -0.2687 0.2104 -0.2896 -1.7896 -1.2896 -1.8242 -1.3104 0.2451 -1.8242 -0.2687 -1.3104 1.3088 2.1008 2.069 1.2829 2.9255 3.4054 3.3953 2.8999 0.0433 -2.4442 -1.6224 -2.4442 0.0433 -1.6224 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 14 14 16 17 19 20 21 10 12 11 17 18 16 19 20 18 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A30000400000000000000000000000001600000003060C0000000000000C14000001E02000000000C0EC1982430C0830000008802A45240008200002507000888010866C808203AC19791842188608000C8CDC71D88C08E8000006000130000800004C000260000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-8-pyrrolidin-1-yl-anthracene-9,10-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-8-(1-pyrrolidinyl)anthracene-9,10-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-8-pyrrolidin-1-ylanthracene-9,10-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-8-pyrrolidin-1-ylanthracene-9,10-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloranyl-8-pyrrolidin-1-yl-anthracene-9,10-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-chloro-8-pyrrolidino-9,10-anthraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H14ClNO2/c19-13-7-3-5-11-15(13)18(22)16-12(17(11)21)6-4-8-14(16)20-9-1-2-10-20/h3-8H,1-2,9-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JFPWYVHKHZHCEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.0713064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H14ClNO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=CC3=C2C(=O)C4=C(C3=O)C=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 37.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.0713064 22 0 0 0 0 0 0 0 1 -1