68597459 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 17 8 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 1 1 1 4 -1 8 1 1 2 3 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 46 16 17 19 8 8 12 13 14 9 15 16 26 10 11 27 12 28 29 13 30 31 32 33 34 35 15 36 37 38 39 17 18 20 40 20 21 41 22 23 24 42 25 43 26 44 26 45 1 2 1 1 1 2 1 1 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 1 1 2 1 1 2 1 1 1 2 1 2 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 10.0997 5.2597 3.459 0 1.6059 5.8217 4.3419 0.9903 5.5629 4.5851 6.9619 5.4512 7.2207 3.7885 3.5129 4.3768 3.5288 2.6016 2.4887 1.9588 2.1141 2.7298 1.1238 2.3551 0.7492 1.3649 5.6457 4.2804 4.0422 6.7669 7.5558 6.0328 5.1879 7.8146 7.4156 3.7834 3.1742 2.938 3.2218 2.4516 1.3403 3.3437 0.7421 2.7368 0.1352 11.0997 5.2179 5.7967 4.7387 0.6488 0 9.0971 7.2655 0.788 8.1312 9.9458 7.6224 10.4458 8.5883 8.786 7.8247 6.2662 5.7362 6.1108 4.4967 5.3448 3.5696 2.7816 3.4304 1.8544 2.5032 1.7152 7.5168 10.4857 9.6463 7.0338 7.4446 10.6603 11.0071 8.4105 9.1769 9.406 8.8698 8.057 7.2773 6.7124 5.388 2.8678 3.919 1.3658 2.4169 5.2179 8 8 8 8 8 8 8 8 8 8 8 3 3 17 18 19 21 21 22 23 24 25 17 19 18 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 507 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000400000000000000000000000001200000003C400000058B00000001C000001E00040000000C2CC1980430C4831044408902A5525302820800242200288801CE6CCA0E663284F5BF973928E4C61198E98798DFF3FE08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furanyl]methanone;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)furan-2-yl]methanone;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,4-diazabicyclo[3.2.2]nonan-4-yl-[5-(4-nitrophenyl)-2-furyl]methanone;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O4.ClH/c22-18(20-12-11-19-9-7-14(20)8-10-19)17-6-5-16(25-17)13-1-3-15(4-2-13)21(23)24;/h1-6,14H,7-12H2;1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHXACMWNTUGDQE-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.1142338 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20ClN3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CCC1N(CC2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2CCC1N(CC2)C(=O)C3=CC=C(O3)C4=CC=C(C=C4)[N+](=O)[O-].Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.1142338 26 0 0 0 0 0 0 0 2 -1