11478 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 8 8 7 7 7 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 15 40 21 41 21 8 9 10 8 11 12 9 11 13 10 12 13 22 23 24 25 26 27 28 29 30 31 32 33 15 16 17 21 34 18 35 19 36 20 37 20 38 39 1 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 2 1 1 1 1 1 2 1 2 1 1 1 1 15 1 14 21 34 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 6.1248 7.8568 8.7229 2.1543 2.9904 1.318 1.4632 2.9904 1.318 1.4632 2.1543 2.3688 0.4812 6.9908 6.9908 6.1248 7.8568 6.1248 7.8568 6.9908 7.8568 3.601 3.2025 1.106 0.7075 1.1195 0.8697 1.7843 2.5242 2.0594 2.894 0 0.2881 6.9908 5.5879 8.3938 5.5879 8.3938 6.9908 6.1248 8.3938 4.12 5.12 3.62 4.1138 2.6655 2.6655 2.2304 3.631 3.631 3.2757 2.3627 1.7536 2.1827 2.62 3.62 2.12 2.12 1.12 1.12 0.62 4.12 3.5234 4.2137 4.2137 3.5234 3.7918 3.0962 1.8652 1.8652 1.2163 1.4241 2.5736 1.5936 4.24 2.43 2.43 0.81 0.81 0 4.74 5.43 8 8 3 8 8 8 8 14 14 15 16 17 18 19 16 17 1 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 223 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E073B0000000000000000000000000000000000000003C58B1620000000000010000001E00000800000C14A09806310883000200880220D208020200002000000888014808888936328015108070002CC00109980788C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenyl-acetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.1<SUP>3,7</SUP>]decane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxy-2-phenylacetic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-oxidanyl-2-phenyl-ethanoic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 madelic acid;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H8O3.C6H12N4/c9-7(8(10)11)6-4-2-1-3-5-6;1-7-2-9-4-8(1)5-10(3-7)6-9/h1-5,7,9H,(H,10,11);1-6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UXNFIJPHRQEWRQ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.15354051 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1N2CN3CN1CN(C2)C3.C1=CC=C(C=C1)C(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 292.15354051 21 1 0 1 0 0 0 0 2 -1