71932 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 8 8 7 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 1 2 -1 3 1 1 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 4 14 18 4 7 11 14 18 18 19 37 8 10 25 9 26 27 12 13 28 29 30 14 31 15 32 16 33 17 34 17 35 36 20 21 22 38 23 39 24 40 24 41 42 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 3 8 10 25 3 1 5 -1 14 18 2 6 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 42 5.5116 4.5981 5.6808 6.1808 3.732 2.866 6.0875 7.082 7.4888 5.4997 4.7026 6.901 8.4833 4.5981 7.3077 8.89 8.3022 3.732 2.866 2 3.732 2 3.732 2.866 5.4709 7.0388 7.6836 6.0013 5.1353 4.9981 4.2419 6.2844 8.8477 6.9433 9.5066 8.5544 2.3291 1.4631 4.269 1.4631 4.269 2.866 -0.3873 -1.9806 1.2219 0.3558 -0.4806 -1.9806 2.1354 2.2399 3.1535 2.9444 1.0139 3.9625 3.258 0.0194 4.876 4.1716 4.9806 -1.4806 -2.9806 -3.4806 -3.4806 -4.4806 -4.4806 -4.9806 2.0706 1.6214 2.0899 3.3088 3.446 2.58 1.4288 3.8977 2.7564 5.3776 4.2364 5.547 -1.6706 -3.1706 -3.1706 -4.7906 -4.7906 -5.6006 8 8 8 8 1 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 3 3 5 7 9 9 11 12 13 15 16 19 19 20 21 22 23 4 14 4 11 18 10 12 13 14 15 16 17 17 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 406 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E001C0000000C28C19A043FC492C80000AB023577740482040133D20019C8008B74890A6022C099B1942008609000D8C8071080800E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]-N-phenyl-carbamimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N'-[3-(1-phenylpropan-2-yl)-5-oxadiazol-3-iumyl]carbamimidate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-phenyl-<I>N</I>&apos;-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-phenyl-N'-[3-(1-phenylpropan-2-yl)-1,2,3-oxadiazol-3-ium-5-yl]carbamimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N'-[3-(1-methyl-2-phenyl-ethyl)oxadiazol-3-ium-5-yl]-N-phenyl-carbamimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2-11,13-14H,12H2,1H3,(H-,19,20,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OWFUPROYPKGHMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.14297583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CC1=CC=CC=C1)[N+]2=NOC(=C2)N=C(NC3=CC=CC=C3)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.14297583 24 1 0 1 1 0 1 0 1 -1