1012180 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 17 17 8 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 18 18 19 20 20 21 21 22 23 23 25 25 27 27 28 28 29 29 30 30 31 22 24 17 26 11 12 7 17 39 26 41 25 26 42 10 11 15 13 17 16 13 14 32 20 21 18 33 19 34 19 35 36 22 37 23 38 24 24 40 27 28 29 43 30 44 31 45 31 46 47 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 1 2 1 2 1 1 2 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 8.9962 8.9962 3.8 7.2641 4.666 5.5321 5.5321 6.3981 3.8 4.666 3.8 5.5321 5.5321 6.3981 2.9061 2.9061 4.666 2 2 7.2641 6.3981 8.1301 7.2641 8.1301 7.2641 6.3981 8.1301 7.2641 8.9962 8.1301 8.9962 6.069 2.9132 2.9132 1.4643 1.4643 7.2641 5.8612 6.069 7.2641 4.9951 5.8612 8.1301 6.7272 9.5331 8.1301 9.5331 -2.75 -4.75 0.25 1.25 -3.25 0.25 1.25 2.75 -1.75 -1.25 -2.75 -2.75 -1.75 -3.25 -1.2153 -3.2847 -0.25 -1.7292 -2.7708 -2.75 -4.25 -3.25 -4.75 -4.25 3.25 1.75 2.75 4.25 3.25 4.75 4.25 -1.44 -0.5954 -3.9046 -1.4171 -3.0829 -2.13 -4.56 -0.06 -5.37 1.56 3.06 2.13 4.56 2.94 5.37 4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 9 9 9 10 11 12 14 14 15 16 18 20 21 22 23 25 25 27 28 29 30 11 12 10 11 15 13 16 13 20 21 18 19 19 22 23 24 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07BB0000600000000000000000000000000000000003C60C1000000000000B1F400001E02180000000C0A819E2031C0F2EA1000A803257254008280202507221EBA613066D88820F2C19791842108709402C8C9A71C88C08E84000020000200040800004000040008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenyl-urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[[2-(3,4-dichlorophenyl)-4-quinolinyl]-oxomethyl]amino]-3-phenylurea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-(3,4-dichlorophenyl)quinolin-4-yl]carbonylamino]-3-phenyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-phenyl-urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16Cl2N4O2/c24-18-11-10-14(12-19(18)25)21-13-17(16-8-4-5-9-20(16)27-21)22(30)28-29-23(31)26-15-6-2-1-3-7-15/h1-13H,(H,28,30)(H2,26,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRIKFWHKQUHDRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.0650312 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H16Cl2N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 451.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4)Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)NC(=O)NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC(=C(C=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.0650312 31 0 0 0 0 0 0 0 1 14