56951841 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 8 8 7 7 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 16 6 7 10 8 9 11 12 20 41 8 28 29 9 30 31 32 33 34 35 12 13 15 36 37 16 14 17 18 38 39 40 17 19 21 42 22 43 23 24 22 44 45 25 46 26 47 27 48 27 49 50 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 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 6.3301 6.3301 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 5.4641 6.3301 7.1962 2 6.3301 7.1962 8.0901 8.0901 4.5981 8.9962 8.9962 5.4641 3.732 5.4641 3.732 4.5981 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 1.788 1.3894 1.38 2 2.62 4.0611 8.0829 8.0829 9.5319 9.5319 6.001 3.1951 6.001 3.1951 4.5981 -2.25 1.75 -1.25 -2.25 0.75 -0.75 -2.25 -1.25 -2.75 -0.75 -2.75 0.25 -1.25 -0.75 -3.75 0.75 0.25 -1.2847 0.7847 1.75 -0.7708 0.2708 2.25 2.25 3.25 3.25 3.75 -0.2751 -0.2751 -2.8326 -2.1423 -0.6674 -1.3577 -3.225 -3.225 -2.1674 -2.8577 -3.75 -4.37 -3.75 0.44 -1.9046 1.4046 -1.0829 0.5829 1.94 1.94 3.56 3.56 4.37 8 8 8 8 8 8 8 8 8 8 8 8 14 14 17 18 19 20 20 21 23 24 25 26 17 18 19 21 22 23 24 22 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C6081000000000000814000001E00100000000C0CC1980432C083C000008802A45240008200002502000888018864C8086032C095B1942108609000C8C9C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-ethyl-1-piperazinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethylpiperazin-1-yl)-3-phenylazanyl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-anilino-3-(4-ethylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H23N3O2/c1-2-24-12-14-25(15-13-24)20-19(23-16-8-4-3-5-9-16)21(26)17-10-6-7-11-18(17)22(20)27/h3-11,23H,2,12-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFWJZYJBNNTYLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.17902698 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H23N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.17902698 27 0 0 0 0 0 0 0 1 -1