18871138 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 8 8 7 7 6 6 6 6 6 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 12 14 5 6 9 7 8 11 7 31 32 8 33 34 35 36 37 38 10 12 14 16 17 18 13 15 19 15 20 21 22 23 39 24 40 25 41 26 42 28 43 29 44 27 45 27 46 26 47 48 49 30 50 30 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8.0622 8.0622 6.3301 4.5981 5.4641 6.3301 4.5981 5.4641 7.1962 7.1962 3.732 8.0622 8.9282 8.0622 8.9282 6.3301 2.866 3.732 9.8222 9.8222 5.4641 6.3301 2 2.866 10.7282 10.7282 2 4.5981 5.4641 4.5981 5.8626 5.0656 6.5422 6.9407 4.386 3.9875 5.0656 5.8626 2.866 4.269 9.815 9.815 5.4641 6.8671 1.4631 2.866 11.2639 11.2639 1.4631 4.0611 5.4641 4.0611 -1.25 2.75 -0.25 -1.25 0.25 -1.25 -0.25 -1.75 0.25 1.25 -1.75 -0.25 0.25 1.75 1.25 1.75 -1.25 -2.75 -0.2847 1.7847 1.25 2.75 -1.75 -3.25 0.2292 1.2708 -2.75 1.75 3.25 2.75 0.7249 0.7249 -1.8326 -1.1423 0.3326 -0.3577 -2.225 -2.225 -0.63 -3.06 -0.9046 2.4046 0.63 3.06 -1.44 -3.87 -0.0829 1.5829 -3.06 1.44 3.87 3.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 13 13 15 16 16 17 18 19 20 21 22 23 24 25 28 29 17 18 15 19 20 21 22 23 24 25 26 28 29 27 27 26 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1020000000000815000001E00000000000C0CC1980430C0830000008802A45240008200002502000888018864C8086032C095B1942108608000C8C9C71989C08E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenyl-1-piperazinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-3-(4-phenylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H22N2O2/c29-25-21-13-7-8-14-22(21)26(30)24(23(25)19-9-3-1-4-10-19)28-17-15-27(16-18-28)20-11-5-2-6-12-20/h1-14H,15-18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GBENWXHQIZRYQY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1C2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 394.168127949 30 0 0 0 0 0 0 0 1 -1