9551957 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 17 8 8 8 7 7 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 12 13 13 15 15 16 16 19 19 20 20 21 21 22 22 22 23 24 25 25 25 17 10 14 14 18 12 18 31 11 33 18 19 34 9 10 11 26 12 13 27 28 14 15 16 29 17 30 17 32 20 21 23 35 24 36 23 24 25 37 38 39 40 41 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 11 26 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 38 39 40 41 8.9282 8.4282 10.016 6.3301 7.1962 10.6883 5.4641 8.9282 8.9282 8.1192 9.7372 8.0622 9.7942 9.4282 8.0622 9.7942 8.9282 6.3301 4.5981 3.732 4.5981 2.866 2.866 3.732 2 9.6856 7.5528 7.8092 10.3312 7.5252 7.1962 10.3312 11.149 5.4641 3.732 5.135 2.3291 3.732 1.69 1.4631 2.31 -3.1739 2.3649 3.1739 -1.6739 -0.1739 1.1048 -0.1739 0.8261 -0.1739 1.4139 1.4139 -0.6739 -0.6739 2.3649 -1.6739 -1.6739 -2.1739 -0.6739 -0.6739 -0.1739 -1.6739 -1.6739 -0.6739 -2.1739 -2.1739 0.4402 1.666 0.8769 -0.3639 -1.9839 0.4461 -1.9839 1.5197 0.4461 0.4461 -1.9839 -0.3639 -2.7939 -1.637 -2.4839 -2.7109 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 15 16 19 19 20 21 22 22 26 12 13 15 16 17 17 20 21 23 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 534 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 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 00000371E07B3000040000000000000000000000000120000000306000000000000000014000001E02100000000D0AA1982233C882C00400A80324F25804820000210700088801306688882032C193918620086CD40348C827BAD9E39E8C000000020200001800000004040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-chloro-2-(4-imino-5-oxo-tetrahydrofuran-3-yl)phenyl]-3-(p-tolyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-chloro-2-(4-imino-5-oxo-3-oxolanyl)phenyl]-3-(4-methylphenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-chloro-2-(4-imino-5-oxooxolan-3-yl)phenyl]-3-(4-methylphenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-chloro-2-(4-imino-5-oxooxolan-3-yl)phenyl]-3-(4-methylphenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[2-(4-azanylidene-5-oxidanylidene-oxolan-3-yl)-5-chloranyl-phenyl]-3-(4-methylphenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[5-chloro-2-(4-imino-5-keto-tetrahydrofuran-3-yl)phenyl]-3-(p-tolyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H16ClN3O3/c1-10-2-5-12(6-3-10)21-18(24)22-15-8-11(19)4-7-13(15)14-9-25-17(23)16(14)20/h2-8,14,20H,9H2,1H3,(H2,21,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UKMMDHOUQIUQKG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.0880191 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H16ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C3COC(=O)C3=N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)Cl)C3COC(=O)C3=N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.0880191 25 1 0 1 0 0 0 0 1 16