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smiles string	label int64	molecular_features string	most_similar_approved string	most_similar_unapproved string
O=C(/C=C/CCc1ccccc1)c1ccccn1	0	{'Molecular Weight': 237.3, 'LogP': 3.45, 'Molecular Refractivity': 72.47, 'TPSA': 29.96, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}	[{'Molecular Weight': 348.45, 'LogP': 4.02, 'Molecular Refractivity': 104.84, 'TPSA': 53.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 690.86, 'LogP': 2.27, 'Molecular Refractivity': 179.57, 'TPSA': 176.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 371.52, 'LogP': 6.0, 'Molecular Refractivity': 119.58, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 206.31, 'LogP': 2.5, 'Molecular Refractivity': 62.9, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 292.33, 'LogP': 3.28, 'Molecular Refractivity': 75.61, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.15, 'LogP': 3.98, 'Molecular Refractivity': 65.59, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 450.36, 'LogP': 6.2, 'Molecular Refractivity': 117.39, 'TPSA': 38.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 346.14, 'LogP': 3.49, 'Molecular Refractivity': 76.22, 'TPSA': 73.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 410.56, 'LogP': 3.91, 'Molecular Refractivity': 115.66, 'TPSA': 49.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}]
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1	1	{'Molecular Weight': 504.64, 'LogP': -0.02, 'Molecular Refractivity': 140.03, 'TPSA': 145.44, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}	[{'Molecular Weight': 496.63, 'LogP': 3.9, 'Molecular Refractivity': 138.43, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 252.1, 'LogP': 1.17, 'Molecular Refractivity': 59.01, 'TPSA': 69.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 483.96, 'LogP': 2.43, 'Molecular Refractivity': 128.02, 'TPSA': 125.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 488.02, 'LogP': 3.31, 'Molecular Refractivity': 132.05, 'TPSA': 106.51, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.55, 'LogP': 2.8, 'Molecular Refractivity': 125.65, 'TPSA': 91.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 308.3, 'LogP': -0.33, 'Molecular Refractivity': 76.93, 'TPSA': 130.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 513.48, 'LogP': 1.66, 'Molecular Refractivity': 122.43, 'TPSA': 191.5, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 452.44, 'LogP': 1.58, 'Molecular Refractivity': 109.4, 'TPSA': 98.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.4, 'LogP': 2.78, 'Molecular Refractivity': 98.09, 'TPSA': 79.3, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 232.25, 'LogP': -0.16, 'Molecular Refractivity': 62.57, 'TPSA': 90.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1	1	{'Molecular Weight': 373.37, 'LogP': 3.71, 'Molecular Refractivity': 102.52, 'TPSA': 108.47, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}	[{'Molecular Weight': 481.55, 'LogP': 2.4, 'Molecular Refractivity': 122.68, 'TPSA': 140.92, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 284.25, 'LogP': 3.24, 'Molecular Refractivity': 72.09, 'TPSA': 76.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 473.59, 'LogP': 6.08, 'Molecular Refractivity': 136.25, 'TPSA': 70.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 250.2, 'LogP': 3.04, 'Molecular Refractivity': 60.42, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 370.43, 'LogP': 3.53, 'Molecular Refractivity': 97.73, 'TPSA': 89.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 373.41, 'LogP': 3.87, 'Molecular Refractivity': 105.86, 'TPSA': 76.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 596.73, 'LogP': 4.75, 'Molecular Refractivity': 161.84, 'TPSA': 138.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 357.39, 'LogP': 2.19, 'Molecular Refractivity': 92.07, 'TPSA': 115.28, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 278.29, 'LogP': 1.85, 'Molecular Refractivity': 70.22, 'TPSA': 99.52, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 364.4, 'LogP': 3.59, 'Molecular Refractivity': 104.69, 'TPSA': 93.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
O=C(O)[C@@H]1CCCN1C(=O)c1cccc(COc2ccc(-c3cccc4c3OCC=C4)cc2)c1	0	{'Molecular Weight': 455.51, 'LogP': 5.03, 'Molecular Refractivity': 128.88, 'TPSA': 76.07, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}	[{'Molecular Weight': 610.67, 'LogP': 6.32, 'Molecular Refractivity': 164.37, 'TPSA': 143.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 234.29, 'LogP': 2.84, 'Molecular Refractivity': 67.06, 'TPSA': 38.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 500.53, 'LogP': 1.05, 'Molecular Refractivity': 124.64, 'TPSA': 146.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 835.94, 'LogP': 4.57, 'Molecular Refractivity': 213.18, 'TPSA': 202.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 11, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]	[{'Molecular Weight': 433.59, 'LogP': 5.51, 'Molecular Refractivity': 128.98, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 605.07, 'LogP': 8.47, 'Molecular Refractivity': 168.0, 'TPSA': 107.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 495.47, 'LogP': 2.31, 'Molecular Refractivity': 125.25, 'TPSA': 126.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_A(478)', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 433.47, 'LogP': 5.82, 'Molecular Refractivity': 112.52, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 306.37, 'LogP': 2.34, 'Molecular Refractivity': 89.67, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
c1ccc(-c2cc(-c3ccc(N4CCOCC4)cc3)cc(-c3ccc(N4CCOCC4)cc3)[s+]2)cc1	0	{'Molecular Weight': 495.67, 'LogP': 6.7, 'Molecular Refractivity': 151.1, 'TPSA': 24.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 1, 'Total Rings': 6, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}	[{'Molecular Weight': 310.4, 'LogP': 5.19, 'Molecular Refractivity': 97.79, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.91, 'LogP': 4.3, 'Molecular Refractivity': 110.65, 'TPSA': 38.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 493.59, 'LogP': 4.02, 'Molecular Refractivity': 139.32, 'TPSA': 110.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 414.47, 'LogP': 2.98, 'Molecular Refractivity': 118.17, 'TPSA': 103.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)', 'cyanamide']}, {'Molecular Weight': 367.51, 'LogP': 4.69, 'Molecular Refractivity': 109.83, 'TPSA': 19.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 504.1, 'LogP': 3.52, 'Molecular Refractivity': 146.81, 'TPSA': 41.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline', 'charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 327.42, 'LogP': 5.47, 'Molecular Refractivity': 96.21, 'TPSA': 21.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 390.44, 'LogP': 6.25, 'Molecular Refractivity': 117.92, 'TPSA': 54.98, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 470.57, 'LogP': 4.28, 'Molecular Refractivity': 136.01, 'TPSA': 77.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.49, 'LogP': 4.3, 'Molecular Refractivity': 120.37, 'TPSA': 41.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2	1	{'Molecular Weight': 289.38, 'LogP': 1.93, 'Molecular Refractivity': 79.96, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}	[{'Molecular Weight': 275.35, 'LogP': 1.89, 'Molecular Refractivity': 75.09, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 289.38, 'LogP': 1.93, 'Molecular Refractivity': 79.96, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 304.41, 'LogP': 2.08, 'Molecular Refractivity': 84.3, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 22, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 290.38, 'LogP': 2.03, 'Molecular Refractivity': 79.43, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 332.46, 'LogP': 2.85, 'Molecular Refractivity': 93.51, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}]	[{'Molecular Weight': 294.78, 'LogP': 2.4, 'Molecular Refractivity': 78.18, 'TPSA': 52.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.36, 'LogP': 1.79, 'Molecular Refractivity': 77.47, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 526.7, 'LogP': 2.74, 'Molecular Refractivity': 147.2, 'TPSA': 100.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'charged_oxygen_or_sulfur_atoms', 'triple_bond']}, {'Molecular Weight': 308.38, 'LogP': 2.94, 'Molecular Refractivity': 87.54, 'TPSA': 40.62, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 530.72, 'LogP': 3.12, 'Molecular Refractivity': 140.4, 'TPSA': 90.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C1	0	{'Molecular Weight': 381.35, 'LogP': 2.95, 'Molecular Refractivity': 92.28, 'TPSA': 86.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}	[{'Molecular Weight': 602.59, 'LogP': 2.31, 'Molecular Refractivity': 149.83, 'TPSA': 203.55, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 13, 'Chiral Centers': 6, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 349.43, 'LogP': 3.33, 'Molecular Refractivity': 103.85, 'TPSA': 77.15, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['indol_3yl_alk(461)', 'Aliphatic_long_chain', 'hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 404.55, 'LogP': 3.43, 'Molecular Refractivity': 113.37, 'TPSA': 71.03, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 443.31, 'LogP': 3.39, 'Molecular Refractivity': 94.59, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}]	[{'Molecular Weight': 410.88, 'LogP': 5.86, 'Molecular Refractivity': 109.04, 'TPSA': 86.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 597.6, 'LogP': 5.89, 'Molecular Refractivity': 145.28, 'TPSA': 105.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 414.6, 'LogP': 4.39, 'Molecular Refractivity': 119.35, 'TPSA': 66.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 587.47, 'LogP': 5.92, 'Molecular Refractivity': 141.73, 'TPSA': 81.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 508.6, 'LogP': 7.16, 'Molecular Refractivity': 147.99, 'TPSA': 72.11, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['ene_rhod_C(13)', 'imine_1', 'Michael_acceptor_1']}]
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]	1	{'Molecular Weight': 227.08, 'LogP': -1.02, 'Molecular Refractivity': 37.76, 'TPSA': 157.11, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}	[{'Molecular Weight': 316.13, 'LogP': -1.19, 'Molecular Refractivity': 54.22, 'TPSA': 209.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 260.86, 'LogP': -7.03, 'Molecular Refractivity': 32.31, 'TPSA': 144.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 100.09, 'LogP': -2.83, 'Molecular Refractivity': 11.15, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 169.87, 'LogP': -0.24, 'Molecular Refractivity': 10.36, 'TPSA': 66.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 120.37, 'LogP': -1.72, 'Molecular Refractivity': 16.23, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}]	[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 319.17, 'LogP': -7.83, 'Molecular Refractivity': 70.65, 'TPSA': 126.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 187.15, 'LogP': -0.58, 'Molecular Refractivity': 39.56, 'TPSA': 70.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 2, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 227.24, 'LogP': 0.67, 'Molecular Refractivity': 54.71, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 168.19, 'LogP': 1.68, 'Molecular Refractivity': 45.5, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring']}]
NCC(=O)CCC(=O)O	1	{'Molecular Weight': 131.13, 'LogP': -0.62, 'Molecular Refractivity': 30.93, 'TPSA': 80.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}	[{'Molecular Weight': 75.07, 'LogP': -0.97, 'Molecular Refractivity': 16.69, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 146.15, 'LogP': -1.34, 'Molecular Refractivity': 34.04, 'TPSA': 106.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 145.16, 'LogP': -0.53, 'Molecular Refractivity': 35.31, 'TPSA': 69.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 163.2, 'LogP': -0.49, 'Molecular Refractivity': 39.09, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 118.16, 'LogP': -0.22, 'Molecular Refractivity': 30.54, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}]	[{'Molecular Weight': 264.28, 'LogP': 1.02, 'Molecular Refractivity': 70.93, 'TPSA': 124.86, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 268.7, 'LogP': 2.74, 'Molecular Refractivity': 66.89, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 486.46, 'LogP': -0.16, 'Molecular Refractivity': 113.16, 'TPSA': 228.26, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond', 'thioester']}, {'Molecular Weight': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 143.06, 'LogP': -0.04, 'Molecular Refractivity': 21.67, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4C[C@H](O)[C@]23C)C1	0	{'Molecular Weight': 470.61, 'LogP': 3.35, 'Molecular Refractivity': 124.44, 'TPSA': 96.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 12, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Three-membered_heterocycle']}	[{'Molecular Weight': 454.97, 'LogP': 3.89, 'Molecular Refractivity': 112.33, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 416.95, 'LogP': 4.61, 'Molecular Refractivity': 108.95, 'TPSA': 60.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 458.6, 'LogP': 3.54, 'Molecular Refractivity': 122.99, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 436.52, 'LogP': 2.5, 'Molecular Refractivity': 108.62, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 344.5, 'LogP': 3.94, 'Molecular Refractivity': 96.82, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 476.52, 'LogP': 0.65, 'Molecular Refractivity': 115.66, 'TPSA': 139.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 11, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 472.71, 'LogP': 5.89, 'Molecular Refractivity': 135.07, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 316.44, 'LogP': 3.3, 'Molecular Refractivity': 87.65, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 480.69, 'LogP': 6.79, 'Molecular Refractivity': 136.59, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aldehyde', 'isolated_alkene', 'Michael_acceptor_4']}]
Cc1ncc(CO)c(CO)c1O	1	{'Molecular Weight': 169.18, 'LogP': 0.08, 'Molecular Refractivity': 42.48, 'TPSA': 73.58, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}	[{'Molecular Weight': 211.22, 'LogP': -0.5, 'Molecular Refractivity': 53.14, 'TPSA': 90.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 229.26, 'LogP': -0.59, 'Molecular Refractivity': 56.36, 'TPSA': 90.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 239.31, 'LogP': 1.31, 'Molecular Refractivity': 66.75, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.28, 'LogP': -4.49, 'Molecular Refractivity': 59.56, 'TPSA': 153.64, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 176.12, 'LogP': -1.41, 'Molecular Refractivity': 35.26, 'TPSA': 107.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 208.17, 'LogP': 1.21, 'Molecular Refractivity': 52.37, 'TPSA': 79.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 196.16, 'LogP': 0.74, 'Molecular Refractivity': 46.95, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 457.02, 'LogP': 5.26, 'Molecular Refractivity': 132.56, 'TPSA': 65.68, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['mannich_A(296)', 'hydroquinone', 'N_oxide', 'quaternary_nitrogen_1']}, {'Molecular Weight': 309.14, 'LogP': -0.12, 'Molecular Refractivity': 62.48, 'TPSA': 84.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 223.64, 'LogP': 0.87, 'Molecular Refractivity': 47.34, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'catechol', 'Sulfonic_acid_2']}]
CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C	1	{'Molecular Weight': 519.69, 'LogP': 1.71, 'Molecular Refractivity': 139.02, 'TPSA': 150.7, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group']}	[{'Molecular Weight': 499.53, 'LogP': 1.1, 'Molecular Refractivity': 116.98, 'TPSA': 131.4, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 766.92, 'LogP': 3.3, 'Molecular Refractivity': 196.81, 'TPSA': 195.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 748.3, 'LogP': 3.85, 'Molecular Refractivity': 189.71, 'TPSA': 182.33, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 5, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 704.87, 'LogP': 4.21, 'Molecular Refractivity': 193.88, 'TPSA': 171.22, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 14, 'Chiral Centers': 4, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 1416.09, 'LogP': 1.17, 'Molecular Refractivity': 377.18, 'TPSA': 424.98, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]	[{'Molecular Weight': 353.4, 'LogP': 2.42, 'Molecular Refractivity': 95.01, 'TPSA': 81.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 583.76, 'LogP': 2.64, 'Molecular Refractivity': 157.03, 'TPSA': 146.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 15, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 543.67, 'LogP': 3.85, 'Molecular Refractivity': 145.83, 'TPSA': 151.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 401.51, 'LogP': -1.63, 'Molecular Refractivity': 104.98, 'TPSA': 162.65, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 520.68, 'LogP': 1.5, 'Molecular Refractivity': 142.57, 'TPSA': 177.71, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'isolated_alkene', 'Michael_acceptor_1']}]
COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]	0	{'Molecular Weight': 424.29, 'LogP': 0.65, 'Molecular Refractivity': 98.11, 'TPSA': 39.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'quaternary_nitrogen_1']}	[{'Molecular Weight': 527.64, 'LogP': 3.52, 'Molecular Refractivity': 137.94, 'TPSA': 121.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 234.29, 'LogP': 2.84, 'Molecular Refractivity': 67.06, 'TPSA': 38.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 287.41, 'LogP': 4.99, 'Molecular Refractivity': 95.76, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 275.22, 'LogP': 1.66, 'Molecular Refractivity': 68.53, 'TPSA': 117.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 472.59, 'LogP': 4.47, 'Molecular Refractivity': 139.2, 'TPSA': 67.68, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}]	[{'Molecular Weight': 429.23, 'LogP': 4.77, 'Molecular Refractivity': 104.69, 'TPSA': 109.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 370.45, 'LogP': 3.29, 'Molecular Refractivity': 103.91, 'TPSA': 75.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 652.48, 'LogP': 2.18, 'Molecular Refractivity': 162.76, 'TPSA': 97.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond', 'phosphor']}, {'Molecular Weight': 1048.12, 'LogP': 13.56, 'Molecular Refractivity': 307.78, 'TPSA': 35.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 12, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'Molecular Weight': 506.5, 'LogP': 2.16, 'Molecular Refractivity': 130.85, 'TPSA': 130.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}]
O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]	1	{'Molecular Weight': 360.17, 'LogP': -5.6, 'Molecular Refractivity': 46.55, 'TPSA': 272.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}	[{'Molecular Weight': 342.15, 'LogP': -4.78, 'Molecular Refractivity': 42.93, 'TPSA': 240.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 120.37, 'LogP': -1.72, 'Molecular Refractivity': 16.23, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 161.45, 'LogP': -1.34, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 233.39, 'LogP': -1.72, 'Molecular Refractivity': 16.23, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 174.26, 'LogP': -7.33, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}]	[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 319.17, 'LogP': -7.83, 'Molecular Refractivity': 70.65, 'TPSA': 126.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 227.24, 'LogP': 0.67, 'Molecular Refractivity': 54.71, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 223.64, 'LogP': 0.87, 'Molecular Refractivity': 47.34, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'catechol', 'Sulfonic_acid_2']}]
Clc1cc(Cl)c(OCC#CI)cc1Cl	1	{'Molecular Weight': 361.39, 'LogP': 4.42, 'Molecular Refractivity': 68.76, 'TPSA': 9.23, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['halogenated_ring_1', 'iodine', 'triple_bond']}	[{'Molecular Weight': 397.76, 'LogP': 6.52, 'Molecular Refractivity': 104.18, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 776.87, 'LogP': 4.56, 'Molecular Refractivity': 124.81, 'TPSA': 92.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 570.93, 'LogP': 3.74, 'Molecular Refractivity': 94.13, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'iodine']}, {'Molecular Weight': 411.79, 'LogP': 6.64, 'Molecular Refractivity': 108.11, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 556.86, 'LogP': 3.16, 'Molecular Refractivity': 85.86, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}]	[{'Molecular Weight': 283.58, 'LogP': 5.82, 'Molecular Refractivity': 76.84, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 301.17, 'LogP': 3.53, 'Molecular Refractivity': 78.69, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring', 'imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond', 'triple_bond']}, {'Molecular Weight': 329.23, 'LogP': 6.04, 'Molecular Refractivity': 94.55, 'TPSA': 9.23, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['polyene']}, {'Molecular Weight': 220.06, 'LogP': 2.36, 'Molecular Refractivity': 52.21, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 439.92, 'LogP': 5.07, 'Molecular Refractivity': 88.98, 'TPSA': 57.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hzone_phenol_B(215)', 'imine_1', 'Oxygen-nitrogen_single_bond']}]
CCCCCCCC(=O)CC[C@@H]1[C@@H](C/C=C\CCCC(=O)OC(C)C)[C@@H](O)C[C@H]1O	1	{'Molecular Weight': 424.62, 'LogP': 5.12, 'Molecular Refractivity': 120.06, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 16, 'Chiral Centers': 4, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}	[{'Molecular Weight': 354.49, 'LogP': 3.04, 'Molecular Refractivity': 98.14, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 415.57, 'LogP': 3.15, 'Molecular Refractivity': 119.81, 'TPSA': 89.79, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 432.6, 'LogP': 4.19, 'Molecular Refractivity': 122.45, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 368.51, 'LogP': 3.43, 'Molecular Refractivity': 102.76, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 382.54, 'LogP': 3.95, 'Molecular Refractivity': 106.23, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]	[{'Molecular Weight': 342.43, 'LogP': 2.51, 'Molecular Refractivity': 89.45, 'TPSA': 71.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 388.37, 'LogP': 1.59, 'Molecular Refractivity': 96.56, 'TPSA': 105.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['>_2_ester_groups', 'Michael_acceptor_1']}, {'Molecular Weight': 526.71, 'LogP': 7.0, 'Molecular Refractivity': 148.95, 'TPSA': 86.74, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['acyclic_C=C-O', 'isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 366.41, 'LogP': 1.74, 'Molecular Refractivity': 93.35, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.29, 'LogP': 1.38, 'Molecular Refractivity': 70.61, 'TPSA': 104.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}]
COc1ncccc1NC(=O)C(C)(C)Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1	0	{'Molecular Weight': 470.53, 'LogP': 4.0, 'Molecular Refractivity': 123.6, 'TPSA': 127.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2', 'phenol_ester']}	[{'Molecular Weight': 508.65, 'LogP': 0.91, 'Molecular Refractivity': 132.59, 'TPSA': 177.71, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 582.97, 'LogP': 4.32, 'Molecular Refractivity': 141.45, 'TPSA': 119.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 638.82, 'LogP': 3.45, 'Molecular Refractivity': 183.64, 'TPSA': 120.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 373.45, 'LogP': 3.89, 'Molecular Refractivity': 96.61, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 494.6, 'LogP': 5.15, 'Molecular Refractivity': 141.89, 'TPSA': 126.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 512.61, 'LogP': 3.58, 'Molecular Refractivity': 144.26, 'TPSA': 111.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 471.01, 'LogP': 3.46, 'Molecular Refractivity': 129.99, 'TPSA': 125.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 625.52, 'LogP': 0.32, 'Molecular Refractivity': 164.81, 'TPSA': 245.46, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 528.61, 'LogP': 3.81, 'Molecular Refractivity': 148.93, 'TPSA': 126.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}]
CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13	1	{'Molecular Weight': 484.39, 'LogP': 3.91, 'Molecular Refractivity': 122.05, 'TPSA': 56.59, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['dyes5A(27)']}	[{'Molecular Weight': 824.97, 'LogP': 3.52, 'Molecular Refractivity': 220.57, 'TPSA': 171.17, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 9, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'aldehyde', 'isolated_alkene']}, {'Molecular Weight': 778.95, 'LogP': 4.75, 'Molecular Refractivity': 214.08, 'TPSA': 133.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 8, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 810.99, 'LogP': 3.99, 'Molecular Refractivity': 220.43, 'TPSA': 154.1, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 583.69, 'LogP': 2.08, 'Molecular Refractivity': 157.37, 'TPSA': 118.21, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 581.67, 'LogP': 1.99, 'Molecular Refractivity': 157.99, 'TPSA': 118.21, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 706.93, 'LogP': 6.57, 'Molecular Refractivity': 201.77, 'TPSA': 99.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': 'None'}, {'Molecular Weight': 527.58, 'LogP': 6.17, 'Molecular Refractivity': 151.81, 'TPSA': 96.31, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['indol_3yl_alk(461)', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 614.74, 'LogP': 5.38, 'Molecular Refractivity': 174.87, 'TPSA': 105.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 612.53, 'LogP': 5.36, 'Molecular Refractivity': 162.02, 'TPSA': 81.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 597.6, 'LogP': 5.89, 'Molecular Refractivity': 145.28, 'TPSA': 105.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}]
Oc1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)nn3c(C(F)(F)F)cc(C(F)(F)F)nc23)cc1	0	{'Molecular Weight': 550.5, 'LogP': 6.67, 'Molecular Refractivity': 131.31, 'TPSA': 62.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}	[{'Molecular Weight': 571.56, 'LogP': 6.66, 'Molecular Refractivity': 152.54, 'TPSA': 109.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 572.56, 'LogP': 5.71, 'Molecular Refractivity': 145.74, 'TPSA': 77.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.59, 'LogP': 1.61, 'Molecular Refractivity': 125.99, 'TPSA': 113.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.57, 'LogP': 2.61, 'Molecular Refractivity': 138.69, 'TPSA': 106.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.41, 'LogP': 2.42, 'Molecular Refractivity': 92.74, 'TPSA': 109.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 457.46, 'LogP': 6.88, 'Molecular Refractivity': 128.26, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline', 'Michael_acceptor_1']}, {'Molecular Weight': 506.49, 'LogP': 4.77, 'Molecular Refractivity': 131.86, 'TPSA': 86.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 515.54, 'LogP': 6.99, 'Molecular Refractivity': 140.29, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 477.45, 'LogP': 4.69, 'Molecular Refractivity': 123.24, 'TPSA': 118.49, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 475.55, 'LogP': 5.81, 'Molecular Refractivity': 143.15, 'TPSA': 91.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CC(=O)O[C@H]1CCCN(C(C)=O)C1CC(=O)Cn1cnc2ccccc2c1=O	0	{'Molecular Weight': 385.42, 'LogP': 1.3, 'Molecular Refractivity': 101.59, 'TPSA': 98.57, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}	[{'Molecular Weight': 398.55, 'LogP': 2.5, 'Molecular Refractivity': 106.21, 'TPSA': 101.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'disulphide']}, {'Molecular Weight': 563.67, 'LogP': 6.12, 'Molecular Refractivity': 150.63, 'TPSA': 110.21, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring', 'phosphor']}, {'Molecular Weight': 215.29, 'LogP': 1.42, 'Molecular Refractivity': 58.4, 'TPSA': 69.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 424.62, 'LogP': 5.12, 'Molecular Refractivity': 120.06, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 16, 'Chiral Centers': 4, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 575.69, 'LogP': 5.7, 'Molecular Refractivity': 156.91, 'TPSA': 115.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 427.41, 'LogP': 3.91, 'Molecular Refractivity': 116.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)']}, {'Molecular Weight': 360.3, 'LogP': 0.9, 'Molecular Refractivity': 85.81, 'TPSA': 107.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 546.58, 'LogP': 4.86, 'Molecular Refractivity': 153.07, 'TPSA': 107.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.55, 'LogP': 1.9, 'Molecular Refractivity': 116.56, 'TPSA': 119.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 535.05, 'LogP': 2.11, 'Molecular Refractivity': 134.91, 'TPSA': 117.58, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
COc1cccc(Cn2c(N[C@@H](C)CO)nc3c2c(=O)n(C)c(=O)n3C)c1	0	{'Molecular Weight': 373.41, 'LogP': 0.28, 'Molecular Refractivity': 102.48, 'TPSA': 103.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}	[{'Molecular Weight': 615.4, 'LogP': 3.94, 'Molecular Refractivity': 148.76, 'TPSA': 107.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 311.34, 'LogP': -2.28, 'Molecular Refractivity': 80.8, 'TPSA': 105.52, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 194.19, 'LogP': -1.03, 'Molecular Refractivity': 51.2, 'TPSA': 61.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 693.54, 'LogP': 3.93, 'Molecular Refractivity': 168.75, 'TPSA': 130.19, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'iodine']}, {'Molecular Weight': 278.31, 'LogP': 0.19, 'Molecular Refractivity': 74.75, 'TPSA': 78.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]	[{'Molecular Weight': 444.54, 'LogP': 2.36, 'Molecular Refractivity': 119.57, 'TPSA': 103.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.52, 'LogP': 1.86, 'Molecular Refractivity': 123.2, 'TPSA': 114.14, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 333.39, 'LogP': 2.77, 'Molecular Refractivity': 94.78, 'TPSA': 92.6, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'cumarine']}, {'Molecular Weight': 414.51, 'LogP': 4.7, 'Molecular Refractivity': 121.27, 'TPSA': 63.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.42, 'LogP': 2.34, 'Molecular Refractivity': 107.73, 'TPSA': 81.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
O=C(O)c1ccc(-c2ssc(=S)c2-c2ccccc2)cc1	0	{'Molecular Weight': 330.45, 'LogP': 5.57, 'Molecular Refractivity': 90.86, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}	[{'Molecular Weight': 250.2, 'LogP': 3.04, 'Molecular Refractivity': 60.42, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 386.8, 'LogP': 5.03, 'Molecular Refractivity': 94.36, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 218.28, 'LogP': 2.06, 'Molecular Refractivity': 60.2, 'TPSA': 46.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 212.25, 'LogP': 2.98, 'Molecular Refractivity': 63.22, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}]	[{'Molecular Weight': 297.38, 'LogP': 3.54, 'Molecular Refractivity': 85.34, 'TPSA': 39.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 450.34, 'LogP': 3.34, 'Molecular Refractivity': 103.13, 'TPSA': 80.31, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['thioester', 'triple_bond']}, {'Molecular Weight': 389.48, 'LogP': 4.86, 'Molecular Refractivity': 111.36, 'TPSA': 56.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 631.38, 'LogP': 6.0, 'Molecular Refractivity': 148.98, 'TPSA': 112.94, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 399.48, 'LogP': 4.77, 'Molecular Refractivity': 115.69, 'TPSA': 68.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['thiol_2']}]
Clc1ccc(/C=C/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1	0	{'Molecular Weight': 329.23, 'LogP': 6.04, 'Molecular Refractivity': 94.55, 'TPSA': 9.23, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['polyene']}	[{'Molecular Weight': 455.41, 'LogP': 7.3, 'Molecular Refractivity': 123.23, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 315.87, 'LogP': 5.19, 'Molecular Refractivity': 92.27, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['styrene_B(8)']}, {'Molecular Weight': 348.45, 'LogP': 4.02, 'Molecular Refractivity': 104.84, 'TPSA': 53.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 359.44, 'LogP': 4.28, 'Molecular Refractivity': 104.47, 'TPSA': 39.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'stilbene']}, {'Molecular Weight': 295.45, 'LogP': 4.68, 'Molecular Refractivity': 92.7, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 427.98, 'LogP': 5.83, 'Molecular Refractivity': 129.96, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 283.58, 'LogP': 5.82, 'Molecular Refractivity': 76.84, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 297.21, 'LogP': 5.26, 'Molecular Refractivity': 78.88, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 377.48, 'LogP': 4.47, 'Molecular Refractivity': 113.68, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_one_ene_A(57)', 'Michael_acceptor_1']}, {'Molecular Weight': 427.41, 'LogP': 3.91, 'Molecular Refractivity': 116.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)']}]
COc1ccc(CNC(=O)c2ccccc2Nc2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)cc1	0	{'Molecular Weight': 475.55, 'LogP': 5.81, 'Molecular Refractivity': 143.15, 'TPSA': 91.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}	[{'Molecular Weight': 386.48, 'LogP': 4.64, 'Molecular Refractivity': 113.21, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.52, 'LogP': 4.82, 'Molecular Refractivity': 133.12, 'TPSA': 104.82, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 749.96, 'LogP': 5.25, 'Molecular Refractivity': 198.55, 'TPSA': 156.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 5, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 592.76, 'LogP': 6.54, 'Molecular Refractivity': 162.7, 'TPSA': 114.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 464.83, 'LogP': 5.55, 'Molecular Refractivity': 113.24, 'TPSA': 92.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 499.0, 'LogP': 6.89, 'Molecular Refractivity': 140.89, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 485.59, 'LogP': 7.5, 'Molecular Refractivity': 148.7, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 574.63, 'LogP': 6.93, 'Molecular Refractivity': 159.06, 'TPSA': 144.68, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 553.6, 'LogP': 4.93, 'Molecular Refractivity': 153.23, 'TPSA': 131.28, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 484.52, 'LogP': 7.42, 'Molecular Refractivity': 128.86, 'TPSA': 47.73, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O	1	{'Molecular Weight': 494.57, 'LogP': 2.5, 'Molecular Refractivity': 128.94, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['beta-keto/anhydride', 'phenol_ester']}	[{'Molecular Weight': 378.41, 'LogP': 0.49, 'Molecular Refractivity': 92.48, 'TPSA': 124.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 454.5, 'LogP': 2.01, 'Molecular Refractivity': 116.92, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride', 'phenol_ester']}, {'Molecular Weight': 384.44, 'LogP': 0.55, 'Molecular Refractivity': 90.35, 'TPSA': 124.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 365.41, 'LogP': 0.02, 'Molecular Refractivity': 90.69, 'TPSA': 132.96, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 461.5, 'LogP': 0.09, 'Molecular Refractivity': 113.48, 'TPSA': 148.15, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 596.73, 'LogP': 4.75, 'Molecular Refractivity': 161.84, 'TPSA': 138.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 309.36, 'LogP': 0.73, 'Molecular Refractivity': 77.6, 'TPSA': 98.07, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 645.59, 'LogP': -2.83, 'Molecular Refractivity': 142.0, 'TPSA': 310.07, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Sulfonic_acid_2']}, {'Molecular Weight': 435.53, 'LogP': 3.15, 'Molecular Refractivity': 120.34, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 399.48, 'LogP': 3.9, 'Molecular Refractivity': 108.36, 'TPSA': 109.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CCCc1nc(C)c(C(=O)N2CC[C@H](CN)C2)s1	0	{'Molecular Weight': 267.4, 'LogP': 1.82, 'Molecular Refractivity': 73.91, 'TPSA': 59.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}	[{'Molecular Weight': 231.26, 'LogP': 1.42, 'Molecular Refractivity': 61.99, 'TPSA': 67.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 217.29, 'LogP': 0.63, 'Molecular Refractivity': 55.39, 'TPSA': 57.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 308.12, 'LogP': 4.5, 'Molecular Refractivity': 76.42, 'TPSA': 63.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.47, 'LogP': 3.63, 'Molecular Refractivity': 111.8, 'TPSA': 104.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 383.46, 'LogP': 0.65, 'Molecular Refractivity': 102.49, 'TPSA': 115.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 323.39, 'LogP': 2.39, 'Molecular Refractivity': 83.67, 'TPSA': 84.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 306.27, 'LogP': 2.56, 'Molecular Refractivity': 64.21, 'TPSA': 80.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 311.2, 'LogP': 3.77, 'Molecular Refractivity': 73.68, 'TPSA': 41.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.45, 'LogP': 3.04, 'Molecular Refractivity': 101.09, 'TPSA': 67.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 211.29, 'LogP': 2.08, 'Molecular Refractivity': 56.68, 'TPSA': 45.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
OB(O)O	1	{'Molecular Weight': 61.83, 'LogP': -2.05, 'Molecular Refractivity': 12.41, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}	[{'Molecular Weight': 78.0, 'LogP': -2.05, 'Molecular Refractivity': 12.41, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 128.97, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 78.1, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 153.65, 'LogP': -3.26, 'Molecular Refractivity': 24.72, 'TPSA': 117.84, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': -2, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal', 'peroxide']}, {'Molecular Weight': 199.63, 'LogP': -9.26, 'Molecular Refractivity': 24.72, 'TPSA': 117.84, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal', 'peroxide']}]	[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 227.24, 'LogP': 0.67, 'Molecular Refractivity': 54.71, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 168.19, 'LogP': 1.68, 'Molecular Refractivity': 45.5, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 187.15, 'LogP': -0.58, 'Molecular Refractivity': 39.56, 'TPSA': 70.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 2, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
NC1=NCC2c3ccccc3Cc3ccccc3N12	1	{'Molecular Weight': 249.32, 'LogP': 2.47, 'Molecular Refractivity': 77.4, 'TPSA': 41.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}	[{'Molecular Weight': 264.37, 'LogP': 3.08, 'Molecular Refractivity': 83.27, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 256.09, 'LogP': 1.93, 'Molecular Refractivity': 62.11, 'TPSA': 44.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 270.76, 'LogP': 3.63, 'Molecular Refractivity': 81.67, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 316.16, 'LogP': 2.63, 'Molecular Refractivity': 77.51, 'TPSA': 54.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 266.39, 'LogP': 3.53, 'Molecular Refractivity': 85.84, 'TPSA': 15.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]	[{'Molecular Weight': 427.98, 'LogP': 5.83, 'Molecular Refractivity': 129.96, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.98, 'LogP': 3.75, 'Molecular Refractivity': 122.63, 'TPSA': 114.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 464.55, 'LogP': 2.26, 'Molecular Refractivity': 127.96, 'TPSA': 90.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Thiocarbonyl_group', 'triple_bond']}, {'Molecular Weight': 379.51, 'LogP': 5.18, 'Molecular Refractivity': 121.89, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 238.38, 'LogP': 3.13, 'Molecular Refractivity': 73.27, 'TPSA': 74.26, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}]
CCOc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(CN4CCN(C)CC4)cc3s2)cc1-n1cccc1	0	{'Molecular Weight': 553.09, 'LogP': 4.85, 'Molecular Refractivity': 150.83, 'TPSA': 91.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}	[{'Molecular Weight': 498.66, 'LogP': 5.26, 'Molecular Refractivity': 146.98, 'TPSA': 73.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 425.92, 'LogP': 3.35, 'Molecular Refractivity': 119.46, 'TPSA': 78.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.57, 'LogP': 2.72, 'Molecular Refractivity': 127.88, 'TPSA': 110.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.93, 'LogP': 4.27, 'Molecular Refractivity': 121.37, 'TPSA': 88.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 757.94, 'LogP': 5.66, 'Molecular Refractivity': 218.96, 'TPSA': 144.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 414.51, 'LogP': 4.02, 'Molecular Refractivity': 126.06, 'TPSA': 65.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 602.69, 'LogP': 5.12, 'Molecular Refractivity': 171.02, 'TPSA': 123.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 601.64, 'LogP': 4.78, 'Molecular Refractivity': 158.13, 'TPSA': 107.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.47, 'LogP': 5.26, 'Molecular Refractivity': 139.23, 'TPSA': 73.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
COc1ccc(-c2ccc(N3C[C@H]4CN(C)C[C@H]4C3)nn2)cc1.Cc1ccc(S(=O)(=O)O)cc1	0	{'Molecular Weight': 482.61, 'LogP': 3.39, 'Molecular Refractivity': 131.7, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}	[{'Molecular Weight': 371.43, 'LogP': 1.1, 'Molecular Refractivity': 94.35, 'TPSA': 120.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 450.32, 'LogP': 1.51, 'Molecular Refractivity': 103.03, 'TPSA': 152.79, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 581.67, 'LogP': 1.99, 'Molecular Refractivity': 157.99, 'TPSA': 118.21, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 370.34, 'LogP': 1.4, 'Molecular Refractivity': 92.12, 'TPSA': 106.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 601.64, 'LogP': 4.78, 'Molecular Refractivity': 158.13, 'TPSA': 107.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.59, 'LogP': 2.19, 'Molecular Refractivity': 118.89, 'TPSA': 92.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 729.89, 'LogP': 7.05, 'Molecular Refractivity': 200.73, 'TPSA': 89.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 602.68, 'LogP': 4.98, 'Molecular Refractivity': 154.24, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.44, 'LogP': 4.17, 'Molecular Refractivity': 106.61, 'TPSA': 81.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
C=C1C[C@@H](C(=O)N2CCOCC2)N(C(=O)[C@H](CCCC)CN(O)C=O)C1	0	{'Molecular Weight': 367.45, 'LogP': 0.66, 'Molecular Refractivity': 94.23, 'TPSA': 90.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'hydroxamic_acid', 'isolated_alkene', 'Oxygen-nitrogen_single_bond']}	[{'Molecular Weight': 583.5, 'LogP': 1.17, 'Molecular Refractivity': 142.32, 'TPSA': 182.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['diketo_group', 'phosphor']}, {'Molecular Weight': 766.92, 'LogP': 3.3, 'Molecular Refractivity': 196.81, 'TPSA': 195.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 404.55, 'LogP': 3.43, 'Molecular Refractivity': 113.37, 'TPSA': 71.03, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 610.67, 'LogP': 6.32, 'Molecular Refractivity': 164.37, 'TPSA': 143.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 370.34, 'LogP': 1.4, 'Molecular Refractivity': 92.12, 'TPSA': 106.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 529.63, 'LogP': 4.53, 'Molecular Refractivity': 141.21, 'TPSA': 138.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 17, 'Chiral Centers': 2, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'Aliphatic_long_chain', 'het-C-het_not_in_ring', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 355.36, 'LogP': -1.04, 'Molecular Refractivity': 87.5, 'TPSA': 214.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'imine_1', 'imine_2', 'nitro_group', 'N-nitroso', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_3']}, {'Molecular Weight': 335.36, 'LogP': 3.16, 'Molecular Refractivity': 93.0, 'TPSA': 65.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.47, 'LogP': 1.45, 'Molecular Refractivity': 99.63, 'TPSA': 108.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 346.38, 'LogP': 0.99, 'Molecular Refractivity': 90.44, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	1	{'Molecular Weight': 339.44, 'LogP': 2.51, 'Molecular Refractivity': 93.93, 'TPSA': 52.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}	[{'Molecular Weight': 341.41, 'LogP': 1.53, 'Molecular Refractivity': 89.8, 'TPSA': 70.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 301.34, 'LogP': 0.75, 'Molecular Refractivity': 78.13, 'TPSA': 70.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 356.44, 'LogP': 1.67, 'Molecular Refractivity': 94.14, 'TPSA': 66.76, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 6, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 357.45, 'LogP': 1.71, 'Molecular Refractivity': 95.41, 'TPSA': 73.16, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 476.57, 'LogP': 3.09, 'Molecular Refractivity': 129.09, 'TPSA': 86.38, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Michael_acceptor_1']}]	[{'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 320.34, 'LogP': 1.16, 'Molecular Refractivity': 77.43, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.56, 'LogP': 5.29, 'Molecular Refractivity': 118.47, 'TPSA': 107.68, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['azo_A(324)', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3']}, {'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 341.41, 'LogP': 1.96, 'Molecular Refractivity': 91.7, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}]
N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O	1	{'Molecular Weight': 215.18, 'LogP': 0.19, 'Molecular Refractivity': 49.04, 'TPSA': 103.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}	[{'Molecular Weight': 197.19, 'LogP': 0.05, 'Molecular Refractivity': 49.09, 'TPSA': 103.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 220.23, 'LogP': 0.83, 'Molecular Refractivity': 59.28, 'TPSA': 99.34, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 181.19, 'LogP': 0.35, 'Molecular Refractivity': 47.42, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 257.25, 'LogP': -1.76, 'Molecular Refractivity': 61.48, 'TPSA': 148.07, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['mannich_A(296)', 'catechol_A(92)', 'catechol', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 302.37, 'LogP': 3.57, 'Molecular Refractivity': 85.28, 'TPSA': 80.92, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'catechol']}]	[{'Molecular Weight': 397.31, 'LogP': 2.2, 'Molecular Refractivity': 90.07, 'TPSA': 127.09, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 310.3, 'LogP': -0.42, 'Molecular Refractivity': 73.37, 'TPSA': 138.45, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 316.4, 'LogP': 3.51, 'Molecular Refractivity': 89.76, 'TPSA': 80.92, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'Aliphatic_long_chain', 'catechol']}, {'Molecular Weight': 248.24, 'LogP': 1.0, 'Molecular Refractivity': 62.92, 'TPSA': 109.58, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1c[nH]c3ccccc13)C2	1	{'Molecular Weight': 284.36, 'LogP': 2.95, 'Molecular Refractivity': 81.31, 'TPSA': 45.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}	[{'Molecular Weight': 289.38, 'LogP': 1.93, 'Molecular Refractivity': 79.96, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.42, 'LogP': 2.32, 'Molecular Refractivity': 90.39, 'TPSA': 50.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 324.38, 'LogP': 2.52, 'Molecular Refractivity': 88.75, 'TPSA': 62.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.57, 'LogP': 1.84, 'Molecular Refractivity': 135.33, 'TPSA': 144.9, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'het-C-het_not_in_ring']}, {'Molecular Weight': 307.44, 'LogP': 4.42, 'Molecular Refractivity': 93.41, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 379.46, 'LogP': 2.21, 'Molecular Refractivity': 108.87, 'TPSA': 69.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 294.78, 'LogP': 2.4, 'Molecular Refractivity': 78.18, 'TPSA': 52.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 344.43, 'LogP': 3.5, 'Molecular Refractivity': 97.52, 'TPSA': 54.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 372.47, 'LogP': 4.08, 'Molecular Refractivity': 102.06, 'TPSA': 61.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 391.3, 'LogP': 3.33, 'Molecular Refractivity': 108.6, 'TPSA': 31.58, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Carbo_cation/anion']}]
C[C@@]1(c2cc(CNCC(F)F)c(F)cc2F)CCSC(N)=N1	0	{'Molecular Weight': 335.37, 'LogP': 2.99, 'Molecular Refractivity': 80.12, 'TPSA': 50.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}	[{'Molecular Weight': 603.52, 'LogP': 3.95, 'Molecular Refractivity': 138.35, 'TPSA': 104.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['halogenated_ring_1']}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 688.61, 'LogP': 5.74, 'Molecular Refractivity': 161.2, 'TPSA': 106.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor', 'quaternary_nitrogen_2']}, {'Molecular Weight': 549.55, 'LogP': 3.53, 'Molecular Refractivity': 138.47, 'TPSA': 104.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 861.02, 'LogP': 5.35, 'Molecular Refractivity': 215.42, 'TPSA': 195.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 8, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 460.53, 'LogP': 3.0, 'Molecular Refractivity': 118.34, 'TPSA': 121.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 1600.43, 'LogP': 11.78, 'Molecular Refractivity': 417.48, 'TPSA': 258.53, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 33, 'Chiral Centers': 4, 'Heavy Atoms': 109, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1991.44, 'LogP': -8.34, 'Molecular Refractivity': 520.04, 'TPSA': 880.38, 'Hydrogen Bond_Donors': 32, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 57, 'Chiral Centers': 17, 'Heavy Atoms': 141, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 434.54, 'LogP': 0.51, 'Molecular Refractivity': 112.17, 'TPSA': 105.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 381.35, 'LogP': 2.95, 'Molecular Refractivity': 92.28, 'TPSA': 86.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cc(F)cc(F)c2)cc1	0	{'Molecular Weight': 526.58, 'LogP': 4.48, 'Molecular Refractivity': 139.36, 'TPSA': 69.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}	[{'Molecular Weight': 307.43, 'LogP': 2.39, 'Molecular Refractivity': 88.33, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 359.44, 'LogP': 4.28, 'Molecular Refractivity': 104.47, 'TPSA': 39.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'stilbene']}, {'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 480.53, 'LogP': 0.66, 'Molecular Refractivity': 129.48, 'TPSA': 139.79, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}]	[{'Molecular Weight': 428.6, 'LogP': 3.26, 'Molecular Refractivity': 120.51, 'TPSA': 67.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 749.35, 'LogP': 8.78, 'Molecular Refractivity': 210.32, 'TPSA': 95.34, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 492.55, 'LogP': 4.27, 'Molecular Refractivity': 132.34, 'TPSA': 78.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 475.55, 'LogP': 5.81, 'Molecular Refractivity': 143.15, 'TPSA': 91.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 590.69, 'LogP': 6.08, 'Molecular Refractivity': 155.76, 'TPSA': 94.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
C#CCc1c(Cl)cc(N/C=N/OCOCC)cc1Cl	0	{'Molecular Weight': 301.17, 'LogP': 3.53, 'Molecular Refractivity': 78.69, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring', 'imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond', 'triple_bond']}	[{'Molecular Weight': 318.34, 'LogP': 3.2, 'Molecular Refractivity': 78.71, 'TPSA': 56.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 429.13, 'LogP': 6.12, 'Molecular Refractivity': 106.48, 'TPSA': 39.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 348.45, 'LogP': 4.02, 'Molecular Refractivity': 104.84, 'TPSA': 53.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 455.47, 'LogP': -0.62, 'Molecular Refractivity': 106.39, 'TPSA': 173.51, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 591.56, 'LogP': 8.52, 'Molecular Refractivity': 158.31, 'TPSA': 97.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}]	[{'Molecular Weight': 164.21, 'LogP': 2.08, 'Molecular Refractivity': 49.72, 'TPSA': 44.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 597.6, 'LogP': 5.89, 'Molecular Refractivity': 145.28, 'TPSA': 105.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 448.62, 'LogP': 3.55, 'Molecular Refractivity': 131.49, 'TPSA': 69.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond', 'Thiocarbonyl_group']}, {'Molecular Weight': 464.55, 'LogP': 2.26, 'Molecular Refractivity': 127.96, 'TPSA': 90.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Thiocarbonyl_group', 'triple_bond']}, {'Molecular Weight': 381.35, 'LogP': 2.95, 'Molecular Refractivity': 92.28, 'TPSA': 86.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
[He]	1	{'Molecular Weight': 4.0, 'LogP': 0.0, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}	[{'Molecular Weight': 253.81, 'LogP': 1.77, 'Molecular Refractivity': 28.04, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 17.03, 'LogP': 0.16, 'Molecular Refractivity': 5.02, 'TPSA': 35.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 83.8, 'LogP': 0.0, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 58.32, 'LogP': -0.73, 'Molecular Refractivity': 9.63, 'TPSA': 60.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 74.09, 'LogP': -0.73, 'Molecular Refractivity': 9.63, 'TPSA': 60.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 213.24, 'LogP': 1.63, 'Molecular Refractivity': 58.93, 'TPSA': 21.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 168.19, 'LogP': 1.68, 'Molecular Refractivity': 45.5, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 182.22, 'LogP': -0.25, 'Molecular Refractivity': 40.82, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1	0	{'Molecular Weight': 528.54, 'LogP': 6.07, 'Molecular Refractivity': 125.57, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}	[{'Molecular Weight': 688.61, 'LogP': 5.74, 'Molecular Refractivity': 161.2, 'TPSA': 106.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor', 'quaternary_nitrogen_2']}, {'Molecular Weight': 549.55, 'LogP': 3.53, 'Molecular Refractivity': 138.47, 'TPSA': 104.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 463.5, 'LogP': 5.91, 'Molecular Refractivity': 122.48, 'TPSA': 78.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 534.43, 'LogP': 4.95, 'Molecular Refractivity': 114.45, 'TPSA': 83.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 455.41, 'LogP': 7.3, 'Molecular Refractivity': 123.23, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]	[{'Molecular Weight': 729.89, 'LogP': 7.05, 'Molecular Refractivity': 200.73, 'TPSA': 89.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 602.68, 'LogP': 4.98, 'Molecular Refractivity': 154.24, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 508.03, 'LogP': 6.73, 'Molecular Refractivity': 135.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 515.54, 'LogP': 6.99, 'Molecular Refractivity': 140.29, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 485.59, 'LogP': 7.5, 'Molecular Refractivity': 148.7, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O	1	{'Molecular Weight': 481.55, 'LogP': 2.4, 'Molecular Refractivity': 122.68, 'TPSA': 140.92, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}	[{'Molecular Weight': 558.65, 'LogP': 6.31, 'Molecular Refractivity': 157.25, 'TPSA': 111.79, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 415.57, 'LogP': 3.15, 'Molecular Refractivity': 119.81, 'TPSA': 89.79, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 368.51, 'LogP': 3.43, 'Molecular Refractivity': 102.76, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 540.02, 'LogP': 3.91, 'Molecular Refractivity': 136.0, 'TPSA': 140.13, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 432.6, 'LogP': 4.19, 'Molecular Refractivity': 122.45, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]	[{'Molecular Weight': 445.52, 'LogP': 3.38, 'Molecular Refractivity': 118.19, 'TPSA': 105.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.95, 'LogP': 4.33, 'Molecular Refractivity': 116.24, 'TPSA': 68.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 545.7, 'LogP': 5.25, 'Molecular Refractivity': 152.23, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 471.5, 'LogP': 0.95, 'Molecular Refractivity': 124.44, 'TPSA': 93.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.4, 'LogP': 2.42, 'Molecular Refractivity': 95.01, 'TPSA': 81.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}]