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0 0 0 0 0 0\n -0.1744 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6695 -1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 0.6310 -2.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 1.0311 -2.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n 2 1 1 0 0 0 0\n 3 1 2 0 0 0 0\n 4 3 1 0 0 0 0\n 5 2 1 0 0 0 0\n 6 2 2 0 0 0 0\n 5 7 1 0 0 0 0\n 8 3 1 0 0 0 0\n 9 7 2 0 0 0 0\n 10 7 1 0 0 0 0\n 11 10 2 0 0 0 0\n 12 9 1 0 0 0 0\n 13 11 1 0 0 0 0\n 5 4 1 0 0 0 0\n 13 12 2 0 0 0 0\nM END", "smiles": "c1ccc(cc1)C2C(=O)N=C(N)O2", "formula": "C9H8N2O2", "atropisomerism": "No", "charge": 0, "count": 1, "stereochemistry": "RACEMIC", "defined_stereo": 0, "ez_centers": 0, "molecular_weight": "176.1724", "optical_activity": "( + / - )", "references": [ "ca2affca-b4e6-4b9b-a54d-a93f44879b6b", "d4f46134-bfc3-4d3f-8455-94108447b57f", "03f6128f-ad8a-473b-a3c6-bd001a88a5d8" ], "stereo_centers": 1 }, "unii": "7GAQ2332NK" } ] }