Datasets:
Moreza009
/
drug_approval_prediction

Dataset card Data Studio Files
xet
Community
3
smiles
string
label
int64
molecular_features
string
most_similar_approved
string
most_similar_unapproved
string
CC1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(=O)C1/N=N/c1ccc(C(=O)O)cc1
0
{'Molecular Weight': 441.83, 'LogP': 3.26, 'Molecular Refractivity': 111.37, 'TPSA': 140.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['azo_A(324)', 'beta-keto/anhydride', 'diazo_group']}
[{'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 314.26, 'LogP': 1.74, 'Molecular Refractivity': 78.64, 'TPSA': 118.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydantoin', 'imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 321.16, 'LogP': 3.1, 'Molecular Refractivity': 83.18, 'TPSA': 61.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.55, 'LogP': 2.31, 'Molecular Refractivity': 121.92, 'TPSA': 74.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 533.05, 'LogP': 5.34, 'Molecular Refractivity': 147.53, 'TPSA': 83.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 345.74, 'LogP': 2.16, 'Molecular Refractivity': 88.38, 'TPSA': 89.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 371.44, 'LogP': 2.64, 'Molecular Refractivity': 99.71, 'TPSA': 71.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_rhod_A(235)', 'Michael_acceptor_1', 'Thiocarbonyl_group']}, {'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']}, {'Molecular Weight': 401.46, 'LogP': 3.81, 'Molecular Refractivity': 108.5, 'TPSA': 71.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1']}]
O=C([O-])[C@H](O)[C@@H](O)C(=O)O.[K+]
1
{'Molecular Weight': 188.18, 'LogP': -6.45, 'Molecular Refractivity': 24.66, 'TPSA': 117.89, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
[{'Molecular Weight': 210.16, 'LogP': -10.78, 'Molecular Refractivity': 22.03, 'TPSA': 120.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 234.25, 'LogP': -7.82, 'Molecular Refractivity': 36.12, 'TPSA': 141.28, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.22, 'LogP': -14.08, 'Molecular Refractivity': 36.48, 'TPSA': 246.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.63, 'LogP': -11.69, 'Molecular Refractivity': 85.22, 'TPSA': 345.56, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 216.12, 'LogP': -7.46, 'Molecular Refractivity': 33.91, 'TPSA': 130.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
[{'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': 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'}, {'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': 262.27, 'LogP': -4.85, 'Molecular Refractivity': 61.7, 'TPSA': 204.72, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 302.11, 'LogP': 1.59, 'Molecular Refractivity': 58.13, 'TPSA': 115.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}]
CSc1ccc(CN(CC(C)C)C(=O)/C=C/C(C)Cl)cc1
0
{'Molecular Weight': 325.9, 'LogP': 4.58, 'Molecular Refractivity': 92.93, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide', 'Michael_acceptor_1']}
[{'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': 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': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 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': 407.47, 'LogP': 4.74, 'Molecular Refractivity': 123.17, 'TPSA': 71.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 413.47, 'LogP': 2.5, 'Molecular Refractivity': 111.4, 'TPSA': 100.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.52, 'LogP': 3.76, 'Molecular Refractivity': 117.37, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, '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']}, {'Molecular Weight': 421.52, 'LogP': 5.12, 'Molecular Refractivity': 117.69, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
1
{'Molecular Weight': 406.91, 'LogP': 6.61, 'Molecular Refractivity': 89.08, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['halogenated_ring_1']}
[{'Molecular Weight': 288.28, 'LogP': 3.38, 'Molecular Refractivity': 73.24, 'TPSA': 75.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring', 'phosphor']}, {'Molecular Weight': 126.11, 'LogP': 0.8, 'Molecular Refractivity': 31.44, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 305.76, 'LogP': 2.73, 'Molecular Refractivity': 81.31, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 254.33, 'LogP': 4.39, 'Molecular Refractivity': 79.23, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 289.54, 'LogP': 5.14, 'Molecular Refractivity': 69.65, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 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': 370.53, 'LogP': 7.23, 'Molecular Refractivity': 112.47, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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']}]
COc1cc([C@@H]2N[C@H](c3nccs3)Cc3ccsc32)cc(OC)c1OC
0
{'Molecular Weight': 388.51, 'LogP': 4.21, 'Molecular Refractivity': 103.95, 'TPSA': 52.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 414.41, 'LogP': 2.41, 'Molecular Refractivity': 103.4, 'TPSA': 92.68, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 290.32, 'LogP': 1.26, 'Molecular Refractivity': 79.76, 'TPSA': 105.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 339.39, 'LogP': 3.86, 'Molecular Refractivity': 97.2, 'TPSA': 49.81, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 508.43, 'LogP': 3.45, 'Molecular Refractivity': 118.75, 'TPSA': 119.85, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 315.48, 'LogP': 4.27, 'Molecular Refractivity': 93.81, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 864.88, 'LogP': 4.95, 'Molecular Refractivity': 206.56, 'TPSA': 195.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 10, 'Chiral Centers': 10, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.34, 'LogP': 2.17, 'Molecular Refractivity': 83.14, 'TPSA': 54.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 438.52, 'LogP': 4.15, 'Molecular Refractivity': 121.69, 'TPSA': 83.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 533.6, 'LogP': 5.49, 'Molecular Refractivity': 145.63, 'TPSA': 100.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene', 'thioester']}, {'Molecular Weight': 436.94, 'LogP': 2.93, 'Molecular Refractivity': 117.7, 'TPSA': 63.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CCCCCCCC(=O)N[C@@H](C(=O)N[C@H](CCN)C(=O)NC(C)(C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCN)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C)C(C)C
0
{'Molecular Weight': 1548.85, 'LogP': -2.66, 'Molecular Refractivity': 405.42, 'TPSA': 578.42, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 50, 'Chiral Centers': 12, 'Heavy Atoms': 110, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 1646.87, 'LogP': -4.1, 'Molecular Refractivity': 427.56, 'TPSA': 642.98, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 50, 'Chiral Centers': 12, 'Heavy Atoms': 118, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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': 912.06, 'LogP': -2.3, 'Molecular Refractivity': 236.48, 'TPSA': 355.05, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 25, 'Chiral Centers': 7, 'Heavy Atoms': 65, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1143.29, 'LogP': -1.33, 'Molecular Refractivity': 286.74, 'TPSA': 426.8, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 33, 'Chiral Centers': 7, 'Heavy Atoms': 78, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 1352.43, 'LogP': -4.52, 'Molecular Refractivity': 330.9, 'TPSA': 551.4, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 94, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}]
[{'Molecular Weight': 1353.55, 'LogP': -2.49, 'Molecular Refractivity': 353.91, 'TPSA': 513.01, 'Hydrogen Bond_Donors': 19, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 36, 'Chiral Centers': 11, 'Heavy Atoms': 97, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1020.2, 'LogP': -2.85, 'Molecular Refractivity': 261.32, 'TPSA': 422.76, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 35, 'Chiral Centers': 9, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1614.98, 'LogP': -2.75, 'Molecular Refractivity': 427.87, 'TPSA': 592.86, 'Hydrogen Bond_Donors': 21, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 52, 'Chiral Centers': 14, 'Heavy Atoms': 114, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1381.61, 'LogP': -8.92, 'Molecular Refractivity': 359.4, 'TPSA': 630.82, 'Hydrogen Bond_Donors': 21, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 98, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1856.43, 'LogP': -0.92, 'Molecular Refractivity': 506.27, 'TPSA': 677.52, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 23, 'Rotatable Bonds': 69, 'Chiral Centers': 15, 'Heavy Atoms': 132, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
1
{'Molecular Weight': 410.49, 'LogP': 3.59, 'Molecular Refractivity': 112.26, 'TPSA': 64.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
[{'Molecular Weight': 426.49, 'LogP': 3.08, 'Molecular Refractivity': 113.51, 'TPSA': 84.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.45, 'LogP': 3.77, 'Molecular Refractivity': 107.23, 'TPSA': 58.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 371.87, 'LogP': 2.36, 'Molecular Refractivity': 104.17, 'TPSA': 45.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 426.49, 'LogP': 4.83, 'Molecular Refractivity': 115.49, 'TPSA': 64.8, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'Molecular Weight': 514.53, 'LogP': 3.64, 'Molecular Refractivity': 122.79, 'TPSA': 98.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 487.64, 'LogP': 4.52, 'Molecular Refractivity': 144.95, 'TPSA': 54.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.49, 'LogP': 3.19, 'Molecular Refractivity': 107.34, 'TPSA': 47.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 540.59, 'LogP': 4.86, 'Molecular Refractivity': 139.73, 'TPSA': 59.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.58, 'LogP': 4.73, 'Molecular Refractivity': 131.96, 'TPSA': 96.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O
1
{'Molecular Weight': 405.45, 'LogP': 0.88, 'Molecular Refractivity': 104.08, 'TPSA': 116.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 376.45, 'LogP': 1.6, 'Molecular Refractivity': 100.15, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.52, 'LogP': 2.38, 'Molecular Refractivity': 111.8, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 430.55, 'LogP': 2.77, 'Molecular Refractivity': 116.41, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.58, 'LogP': 2.58, 'Molecular Refractivity': 133.01, 'TPSA': 114.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 417.51, 'LogP': 1.6, 'Molecular Refractivity': 110.42, 'TPSA': 99.18, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 360.41, 'LogP': 1.1, 'Molecular Refractivity': 92.84, 'TPSA': 76.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 559.66, 'LogP': 2.8, 'Molecular Refractivity': 144.64, 'TPSA': 131.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'Three-membered_heterocycle']}, {'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': 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'}, {'Molecular Weight': 572.66, 'LogP': -0.17, 'Molecular Refractivity': 142.05, 'TPSA': 231.46, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
1
{'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': 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': 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': 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': 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': 84.31, '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': 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': 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': 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'}]
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
1
{'Molecular Weight': 426.56, 'LogP': 4.13, 'Molecular Refractivity': 129.92, 'TPSA': 44.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
[{'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': 390.41, 'LogP': 3.17, 'Molecular Refractivity': 102.66, 'TPSA': 44.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 347.46, 'LogP': 3.6, 'Molecular Refractivity': 105.37, 'TPSA': 48.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.6, 'LogP': 5.48, 'Molecular Refractivity': 134.32, 'TPSA': 53.33, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 463.62, 'LogP': 4.86, 'Molecular Refractivity': 135.45, 'TPSA': 67.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'Molecular Weight': 388.47, 'LogP': 3.36, 'Molecular Refractivity': 115.49, 'TPSA': 54.51, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 339.41, 'LogP': 4.79, 'Molecular Refractivity': 98.82, 'TPSA': 49.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 682.01, 'LogP': 6.54, 'Molecular Refractivity': 211.34, 'TPSA': 24.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 14, 'Chiral Centers': 3, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 666.88, 'LogP': 11.25, 'Molecular Refractivity': 194.72, 'TPSA': 50.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 17, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 525.63, 'LogP': 5.66, 'Molecular Refractivity': 149.56, 'TPSA': 93.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
O=C(COC(=O)C1CC1)NCc1ccccc1Cl
0
{'Molecular Weight': 267.71, 'LogP': 1.91, 'Molecular Refractivity': 66.98, 'TPSA': 55.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 305.07, 'LogP': 1.11, 'Molecular Refractivity': 59.13, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'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': 361.03, 'LogP': 1.27, 'Molecular Refractivity': 90.37, 'TPSA': 98.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 404.29, 'LogP': 4.24, 'Molecular Refractivity': 96.9, 'TPSA': 68.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, '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': 284.38, 'LogP': 1.22, 'Molecular Refractivity': 76.48, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.42, 'LogP': 1.96, 'Molecular Refractivity': 104.21, 'TPSA': 87.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.34, 'LogP': 2.71, 'Molecular Refractivity': 85.13, 'TPSA': 104.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 353.4, 'LogP': 2.8, 'Molecular Refractivity': 84.49, 'TPSA': 73.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole']}, {'Molecular Weight': 371.42, 'LogP': 2.11, 'Molecular Refractivity': 96.17, 'TPSA': 102.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}]
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
1
{'Molecular Weight': 492.59, 'LogP': 5.63, 'Molecular Refractivity': 134.08, 'TPSA': 77.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
[{'Molecular Weight': 500.55, 'LogP': 4.43, 'Molecular Refractivity': 124.53, 'TPSA': 96.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 528.54, 'LogP': 6.58, 'Molecular Refractivity': 124.02, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.54, 'LogP': 4.68, 'Molecular Refractivity': 118.47, 'TPSA': 75.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 4, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', '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': 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': 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': 406.24, 'LogP': 3.05, 'Molecular Refractivity': 91.99, 'TPSA': 109.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 343.32, 'LogP': 4.3, 'Molecular Refractivity': 79.79, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'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'}]
COc1cccc(C2(O)CCCCC2CN(C)C)c1
1
{'Molecular Weight': 263.38, 'LogP': 2.63, 'Molecular Refractivity': 77.4, 'TPSA': 32.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 193.29, 'LogP': 2.06, 'Molecular Refractivity': 59.17, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.41, 'LogP': 3.04, 'Molecular Refractivity': 82.32, 'TPSA': 32.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 237.73, 'LogP': 2.9, 'Molecular Refractivity': 65.66, 'TPSA': 29.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 242.27, 'LogP': 3.67, 'Molecular Refractivity': 69.01, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 223.27, 'LogP': 1.27, 'Molecular Refractivity': 60.37, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'catechol']}]
[{'Molecular Weight': 325.43, 'LogP': 4.38, 'Molecular Refractivity': 93.95, 'TPSA': 42.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 371.52, 'LogP': 5.57, 'Molecular Refractivity': 114.8, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 253.32, 'LogP': 1.41, 'Molecular Refractivity': 63.7, 'TPSA': 55.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 431.62, 'LogP': 3.28, 'Molecular Refractivity': 125.1, 'TPSA': 81.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 288.35, 'LogP': 3.07, 'Molecular Refractivity': 78.97, 'TPSA': 75.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12
1
{'Molecular Weight': 228.22, 'LogP': 0.18, 'Molecular Refractivity': 59.37, 'TPSA': 88.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 401.47, 'LogP': 1.96, 'Molecular Refractivity': 115.1, 'TPSA': 79.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 303.32, 'LogP': -0.08, 'Molecular Refractivity': 81.51, 'TPSA': 100.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 170.24, 'LogP': 1.38, 'Molecular Refractivity': 46.24, 'TPSA': 48.65, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 130.08, 'LogP': -0.8, 'Molecular Refractivity': 27.64, 'TPSA': 65.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 361.37, 'LogP': 1.54, 'Molecular Refractivity': 95.04, 'TPSA': 75.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 353.38, 'LogP': 1.85, 'Molecular Refractivity': 98.56, 'TPSA': 97.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 160.18, 'LogP': 1.17, 'Molecular Refractivity': 46.39, 'TPSA': 37.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.48, 'LogP': 3.85, 'Molecular Refractivity': 123.46, 'TPSA': 107.07, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 407.39, 'LogP': 1.16, 'Molecular Refractivity': 104.52, 'TPSA': 142.77, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydantoin', 'Michael_acceptor_1']}, {'Molecular Weight': 306.78, 'LogP': 2.67, 'Molecular Refractivity': 79.36, 'TPSA': 63.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
C=CCN(CC=C)C(=O)C(Cl)Cl
0
{'Molecular Weight': 208.09, 'LogP': 1.99, 'Molecular Refractivity': 52.47, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['alkyl_halide', 'isolated_alkene']}
[{'Molecular Weight': 265.35, 'LogP': 1.99, 'Molecular Refractivity': 76.77, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 406.87, 'LogP': 3.11, 'Molecular Refractivity': 106.45, 'TPSA': 99.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 382.89, 'LogP': 1.18, 'Molecular Refractivity': 86.23, 'TPSA': 106.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 219.63, 'LogP': 0.7, 'Molecular Refractivity': 50.35, 'TPSA': 81.19, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 249.31, 'LogP': -0.05, 'Molecular Refractivity': 58.97, 'TPSA': 83.47, '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': ['thioester']}]
[{'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': 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': 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': 382.87, 'LogP': 3.49, 'Molecular Refractivity': 96.33, 'TPSA': 84.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 602.71, 'LogP': 2.9, 'Molecular Refractivity': 154.79, 'TPSA': 132.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 15, 'Chiral Centers': 5, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}]
Cc1cc(Cl)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
0
{'Molecular Weight': 400.87, 'LogP': 4.65, 'Molecular Refractivity': 114.29, 'TPSA': 59.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}
[{'Molecular Weight': 615.49, 'LogP': 4.77, 'Molecular Refractivity': 153.27, 'TPSA': 133.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 41, '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': 529.53, 'LogP': 6.36, 'Molecular Refractivity': 140.98, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 868.46, 'LogP': 8.66, 'Molecular Refractivity': 237.05, 'TPSA': 172.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 412.43, 'LogP': 3.43, 'Molecular Refractivity': 114.12, 'TPSA': 85.07, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, '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': 528.44, 'LogP': 6.33, 'Molecular Refractivity': 148.44, 'TPSA': 53.74, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.4, 'LogP': 6.52, 'Molecular Refractivity': 129.31, 'TPSA': 41.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 484.56, 'LogP': 5.51, 'Molecular Refractivity': 138.26, 'TPSA': 72.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, '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=C(O)C(=O)Nc1nc(Oc2cccc(F)c2)sc1C(=O)NCCc1c(Cl)cccc1Cl
0
{'Molecular Weight': 498.32, 'LogP': 4.38, 'Molecular Refractivity': 117.35, 'TPSA': 117.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group']}
[{'Molecular Weight': 581.07, 'LogP': 6.14, 'Molecular Refractivity': 154.12, 'TPSA': 106.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 246.1, 'LogP': 1.55, 'Molecular Refractivity': 60.22, 'TPSA': 78.97, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 481.51, 'LogP': 4.63, 'Molecular Refractivity': 134.93, 'TPSA': 123.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 450.93, 'LogP': 4.11, 'Molecular Refractivity': 122.44, 'TPSA': 80.29, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 615.49, 'LogP': 4.77, 'Molecular Refractivity': 153.27, 'TPSA': 133.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 556.92, 'LogP': 8.13, 'Molecular Refractivity': 153.27, 'TPSA': 54.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 796.63, 'LogP': 7.77, 'Molecular Refractivity': 201.13, 'TPSA': 175.86, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 492.98, 'LogP': 3.59, 'Molecular Refractivity': 125.44, 'TPSA': 107.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 383.86, 'LogP': 4.98, 'Molecular Refractivity': 105.63, 'TPSA': 82.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 568.54, 'LogP': 6.01, 'Molecular Refractivity': 151.5, 'TPSA': 68.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]
Cc1ccc(NC(/C=C/N(C)C)=C/C(=O)C(F)(F)F)c(C)c1
0
{'Molecular Weight': 312.34, 'LogP': 3.81, 'Molecular Refractivity': 81.51, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}
[{'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': 300.44, 'LogP': 5.6, 'Molecular Refractivity': 93.76, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 270.21, 'LogP': 3.0, 'Molecular Refractivity': 61.02, 'TPSA': 73.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['acyclic_C=C-O', 'conjugated_nitrile_group', 'Michael_acceptor_1']}, {'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': 300.44, 'LogP': 5.6, 'Molecular Refractivity': 93.76, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}]
[{'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': 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': 356.47, 'LogP': 5.09, 'Molecular Refractivity': 111.6, 'TPSA': 36.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 661.67, 'LogP': 7.44, 'Molecular Refractivity': 189.51, 'TPSA': 68.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 280.3, 'LogP': 3.89, 'Molecular Refractivity': 78.7, 'TPSA': 26.3, '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'}]
CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O
1
{'Molecular Weight': 350.4, 'LogP': 0.7, 'Molecular Refractivity': 87.6, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 334.4, 'LogP': 0.86, 'Molecular Refractivity': 85.8, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 341.43, 'LogP': 0.28, 'Molecular Refractivity': 85.66, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.41, 'LogP': 0.32, 'Molecular Refractivity': 89.03, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 389.48, 'LogP': 1.41, 'Molecular Refractivity': 100.76, 'TPSA': 89.95, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 642.69, 'LogP': 2.87, 'Molecular Refractivity': 164.15, 'TPSA': 147.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 380.4, 'LogP': 1.53, 'Molecular Refractivity': 101.12, 'TPSA': 87.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 347.37, 'LogP': 2.74, 'Molecular Refractivity': 96.01, 'TPSA': 74.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['indol_3yl_alk(461)', 'hydantoin']}, {'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': 512.74, 'LogP': 2.62, 'Molecular Refractivity': 137.22, 'TPSA': 107.61, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}]
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN
0
{'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': 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': 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': 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': 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': 389.39, 'LogP': 0.97, 'Molecular Refractivity': 100.39, 'TPSA': 123.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
[{'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': 539.1, 'LogP': 5.64, 'Molecular Refractivity': 146.86, 'TPSA': 92.42, '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': 'None'}, {'Molecular Weight': 534.53, 'LogP': 5.5, 'Molecular Refractivity': 128.71, 'TPSA': 101.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 348.4, 'LogP': 3.57, 'Molecular Refractivity': 100.42, 'TPSA': 85.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['pyrrole_B(29)']}, {'Molecular Weight': 652.92, 'LogP': 5.87, 'Molecular Refractivity': 181.26, 'TPSA': 91.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CCCCCCOc1ccc(/C=C/C(=O)Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)cc1
0
{'Molecular Weight': 459.51, 'LogP': 4.58, 'Molecular Refractivity': 129.4, 'TPSA': 123.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}
[{'Molecular Weight': 481.51, 'LogP': 4.63, 'Molecular Refractivity': 134.93, 'TPSA': 123.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 391.47, 'LogP': 4.41, 'Molecular Refractivity': 113.23, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 490.56, 'LogP': 5.55, 'Molecular Refractivity': 136.95, 'TPSA': 94.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 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': 440.51, 'LogP': 6.38, 'Molecular Refractivity': 120.47, 'TPSA': 25.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 440.45, 'LogP': 5.49, 'Molecular Refractivity': 121.95, 'TPSA': 63.22, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 480.61, 'LogP': 5.26, 'Molecular Refractivity': 132.81, 'TPSA': 73.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CCCC(=O)N(C)Cc1cccc(OC(C)C)c1
0
{'Molecular Weight': 249.35, 'LogP': 3.23, 'Molecular Refractivity': 73.59, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
[{'Molecular Weight': 485.51, 'LogP': 5.82, 'Molecular Refractivity': 127.71, 'TPSA': 63.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.42, 'LogP': 2.35, 'Molecular Refractivity': 103.81, 'TPSA': 93.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.61, 'LogP': 5.09, 'Molecular Refractivity': 131.66, 'TPSA': 63.95, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 475.36, 'LogP': 4.43, 'Molecular Refractivity': 117.68, 'TPSA': 62.74, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 259.35, 'LogP': 2.57, 'Molecular Refractivity': 74.62, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 421.52, 'LogP': 5.12, 'Molecular Refractivity': 117.69, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 526.69, 'LogP': 5.25, 'Molecular Refractivity': 153.38, 'TPSA': 78.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.52, 'LogP': 3.76, 'Molecular Refractivity': 117.37, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 334.8, 'LogP': 3.17, 'Molecular Refractivity': 86.75, 'TPSA': 55.57, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 316.36, 'LogP': 1.77, 'Molecular Refractivity': 85.37, 'TPSA': 80.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
CCOC(=O)C1=C(N)N(Nc2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1cc2cc(C)ccc2nc1Cl
0
{'Molecular Weight': 549.05, 'LogP': 6.14, 'Molecular Refractivity': 148.99, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['2-halo_pyridine']}
[{'Molecular Weight': 832.06, 'LogP': 9.31, 'Molecular Refractivity': 234.33, 'TPSA': 139.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['anil_di_alk_B(251)', 'imine_1', 'quaternary_nitrogen_1', 'Sulfonic_acid_2']}, {'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 456.32, 'LogP': 4.25, 'Molecular Refractivity': 111.71, 'TPSA': 90.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'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': 479.97, 'LogP': 5.04, 'Molecular Refractivity': 131.03, 'TPSA': 98.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.51, 'LogP': 4.71, 'Molecular Refractivity': 115.65, 'TPSA': 77.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 369.81, 'LogP': 3.45, 'Molecular Refractivity': 96.86, 'TPSA': 98.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['2-halo_pyridine']}, {'Molecular Weight': 401.46, 'LogP': 3.81, 'Molecular Refractivity': 108.5, 'TPSA': 71.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 356.36, 'LogP': 3.4, 'Molecular Refractivity': 91.88, 'TPSA': 82.18, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CCCCCOc1ccc(/C=C2\Oc3c(ccc(O)c3O)C2=O)c(O)c1
0
{'Molecular Weight': 356.37, 'LogP': 3.99, 'Molecular Refractivity': 95.83, 'TPSA': 96.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'Aliphatic_long_chain', 'catechol', 'Michael_acceptor_1']}
[{'Molecular Weight': 254.33, 'LogP': 4.39, 'Molecular Refractivity': 79.23, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 336.3, 'LogP': 2.9, 'Molecular Refractivity': 91.1, 'TPSA': 100.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 608.55, 'LogP': -1.09, 'Molecular Refractivity': 143.42, 'TPSA': 238.2, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 126.11, 'LogP': 0.8, 'Molecular Refractivity': 31.44, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 527.53, 'LogP': 1.03, 'Molecular Refractivity': 130.34, 'TPSA': 185.84, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}]
[{'Molecular Weight': 490.64, 'LogP': 7.28, 'Molecular Refractivity': 147.6, 'TPSA': 64.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 424.49, 'LogP': 4.87, 'Molecular Refractivity': 118.03, 'TPSA': 96.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 296.37, 'LogP': 3.76, 'Molecular Refractivity': 86.56, 'TPSA': 49.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'isolated_alkene']}, {'Molecular Weight': 446.46, 'LogP': 4.66, 'Molecular Refractivity': 124.08, 'TPSA': 106.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride', 'Michael_acceptor_1', 'Michael_acceptor_4']}, {'Molecular Weight': 504.49, 'LogP': 1.05, 'Molecular Refractivity': 124.96, 'TPSA': 161.21, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}]
CC(C)(C)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
1
{'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': 402.49, 'LogP': 2.13, 'Molecular Refractivity': 104.6, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.5, 'LogP': 2.35, 'Molecular Refractivity': 104.69, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.51, 'LogP': 2.37, 'Molecular Refractivity': 109.14, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 422.49, 'LogP': 2.44, 'Molecular Refractivity': 105.04, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.5, 'LogP': 2.47, 'Molecular Refractivity': 109.49, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'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': 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': 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'}, {'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': 478.67, 'LogP': 7.18, 'Molecular Refractivity': 137.56, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
1
{'Molecular Weight': 268.27, 'LogP': -2.71, 'Molecular Refractivity': 63.77, 'TPSA': 98.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}
[{'Molecular Weight': 268.27, 'LogP': -2.71, 'Molecular Refractivity': 63.77, 'TPSA': 98.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 212.25, 'LogP': 0.79, 'Molecular Refractivity': 53.86, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 224.26, 'LogP': 0.96, 'Molecular Refractivity': 58.38, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'isolated_alkene']}, {'Molecular Weight': 230.68, 'LogP': 1.68, 'Molecular Refractivity': 54.54, 'TPSA': 58.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 236.28, 'LogP': -1.42, 'Molecular Refractivity': 48.7, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 407.39, 'LogP': 1.16, 'Molecular Refractivity': 104.52, 'TPSA': 142.77, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydantoin', 'Michael_acceptor_1']}, {'Molecular Weight': 501.47, 'LogP': 2.34, 'Molecular Refractivity': 119.99, 'TPSA': 134.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 377.43, 'LogP': -0.04, 'Molecular Refractivity': 93.91, 'TPSA': 97.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cyanate_/aminonitrile_/thiocyanate']}, {'Molecular Weight': 369.45, 'LogP': 2.07, 'Molecular Refractivity': 101.8, 'TPSA': 88.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 378.38, 'LogP': 1.74, 'Molecular Refractivity': 94.46, 'TPSA': 123.19, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
COc1cc(NC(=O)N2CCOCC2)c2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
0
{'Molecular Weight': 750.89, 'LogP': 7.03, 'Molecular Refractivity': 209.09, 'TPSA': 103.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': 'None'}
[{'Molecular Weight': 652.83, 'LogP': 7.45, 'Molecular Refractivity': 186.37, 'TPSA': 55.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 48, 'Formal Charge': 2, 'Total Rings': 8, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 761.85, 'LogP': 3.41, 'Molecular Refractivity': 194.58, 'TPSA': 168.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['mannich_A(296)', 'phenol_ester']}, {'Molecular Weight': 1029.28, 'LogP': 9.03, 'Molecular Refractivity': 282.18, 'TPSA': 144.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 28, 'Chiral Centers': 2, 'Heavy Atoms': 74, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene', 'quaternary_nitrogen_2']}, {'Molecular Weight': 609.74, 'LogP': 6.7, 'Molecular Refractivity': 172.25, 'TPSA': 80.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 45, 'Formal Charge': 1, 'Total Rings': 8, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 578.66, 'LogP': 4.16, 'Molecular Refractivity': 154.14, 'TPSA': 108.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 6, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['indol_3yl_alk(461)']}]
[{'Molecular Weight': 442.51, 'LogP': 4.69, 'Molecular Refractivity': 119.95, 'TPSA': 72.45, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 560.6, 'LogP': 3.45, 'Molecular Refractivity': 154.08, 'TPSA': 130.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['cumarine']}, {'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': 526.42, 'LogP': 2.09, 'Molecular Refractivity': 123.43, 'TPSA': 25.58, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine', 'quaternary_nitrogen_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']}]
Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC5CCCNC5C4)c(F)cc3c2o1
0
{'Molecular Weight': 416.88, 'LogP': 3.77, 'Molecular Refractivity': 110.48, 'TPSA': 63.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
[{'Molecular Weight': 451.48, 'LogP': 1.72, 'Molecular Refractivity': 122.2, 'TPSA': 112.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 426.49, 'LogP': 3.08, 'Molecular Refractivity': 113.51, 'TPSA': 84.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 514.63, 'LogP': 7.26, 'Molecular Refractivity': 156.11, 'TPSA': 72.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 383.41, 'LogP': 1.78, 'Molecular Refractivity': 103.88, 'TPSA': 106.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 314.41, 'LogP': 3.28, 'Molecular Refractivity': 91.79, 'TPSA': 51.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.45, 'LogP': 3.68, 'Molecular Refractivity': 117.24, 'TPSA': 79.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 397.5, 'LogP': 4.29, 'Molecular Refractivity': 112.21, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 489.57, 'LogP': 3.98, 'Molecular Refractivity': 124.5, 'TPSA': 62.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 545.61, 'LogP': 4.9, 'Molecular Refractivity': 139.44, 'TPSA': 105.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
1
{'Molecular Weight': 430.55, 'LogP': 2.77, 'Molecular Refractivity': 116.41, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 416.52, 'LogP': 2.38, 'Molecular Refractivity': 111.8, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.45, 'LogP': 1.6, 'Molecular Refractivity': 100.15, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 405.45, 'LogP': 0.88, 'Molecular Refractivity': 104.08, 'TPSA': 116.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.58, 'LogP': 2.58, 'Molecular Refractivity': 133.01, 'TPSA': 114.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 417.51, 'LogP': 1.6, 'Molecular Refractivity': 110.42, 'TPSA': 99.18, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, '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': 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']}, {'Molecular Weight': 992.43, 'LogP': 5.4, 'Molecular Refractivity': 248.21, 'TPSA': 328.9, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 70, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'peroxide']}, {'Molecular Weight': 509.65, 'LogP': 2.84, 'Molecular Refractivity': 141.32, 'TPSA': 110.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 360.41, 'LogP': 1.1, 'Molecular Refractivity': 92.84, 'TPSA': 76.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CC1(C)Oc2cc(C34CC5CC(CC(CN=[N+]=[N-])(C5)O3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21
0
{'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': 314.47, 'LogP': 5.74, 'Molecular Refractivity': 95.26, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 943.09, 'LogP': 0.04, 'Molecular Refractivity': 225.24, 'TPSA': 282.21, 'Hydrogen Bond_Donors': 9, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 10, 'Chiral Centers': 26, 'Heavy Atoms': 66, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['saponine_derivative']}, {'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': 929.16, 'LogP': 8.07, 'Molecular Refractivity': 255.32, 'TPSA': 126.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 24, 'Chiral Centers': 4, 'Heavy Atoms': 67, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}, {'Molecular Weight': 372.55, 'LogP': 6.26, 'Molecular Refractivity': 109.69, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'Molecular Weight': 389.45, 'LogP': 2.36, 'Molecular Refractivity': 99.31, 'TPSA': 100.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 530.53, 'LogP': -0.94, 'Molecular Refractivity': 128.13, 'TPSA': 178.25, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 360.36, 'LogP': 2.62, 'Molecular Refractivity': 91.42, 'TPSA': 86.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 321.46, 'LogP': 4.16, 'Molecular Refractivity': 98.45, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 505.52, 'LogP': 3.72, 'Molecular Refractivity': 132.29, 'TPSA': 115.71, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13
1
{'Molecular Weight': 414.5, 'LogP': 3.12, 'Molecular Refractivity': 105.15, 'TPSA': 82.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Three-membered_heterocycle']}
[{'Molecular Weight': 374.48, 'LogP': 1.8, 'Molecular Refractivity': 99.6, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.55, 'LogP': 2.22, 'Molecular Refractivity': 120.34, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 300.4, 'LogP': 3.59, 'Molecular Refractivity': 83.01, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.49, 'LogP': 4.17, 'Molecular Refractivity': 101.39, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 324.46, 'LogP': 4.05, 'Molecular Refractivity': 95.02, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}]
[{'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': 362.42, 'LogP': 2.31, 'Molecular Refractivity': 93.44, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'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': 300.44, 'LogP': 4.5, 'Molecular Refractivity': 88.35, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}]
Cc1nn(-c2ccccc2)c(Cl)c1-c1nc(N)nc2c1c(C)nn2-c1cccc(Cl)c1
0
{'Molecular Weight': 450.33, 'LogP': 5.17, 'Molecular Refractivity': 123.12, 'TPSA': 87.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
[{'Molecular Weight': 371.87, 'LogP': 2.36, 'Molecular Refractivity': 104.17, 'TPSA': 45.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 450.93, 'LogP': 4.11, 'Molecular Refractivity': 122.44, 'TPSA': 80.29, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.87, 'LogP': 4.48, 'Molecular Refractivity': 118.28, 'TPSA': 88.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 416.48, 'LogP': 4.6, 'Molecular Refractivity': 120.8, 'TPSA': 78.27, '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': 'None'}, {'Molecular Weight': 492.99, 'LogP': 4.76, 'Molecular Refractivity': 134.33, 'TPSA': 75.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 462.73, 'LogP': 4.54, 'Molecular Refractivity': 109.91, 'TPSA': 84.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 446.9, 'LogP': 4.62, 'Molecular Refractivity': 123.4, 'TPSA': 86.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 425.8, 'LogP': 3.84, 'Molecular Refractivity': 100.94, 'TPSA': 95.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CCNC(=O)c1ccc(Oc2cc(Cl)cc(CC(=O)O)c2)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
0
{'Molecular Weight': 557.84, 'LogP': 5.62, 'Molecular Refractivity': 134.59, 'TPSA': 121.8, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 524.69, 'LogP': 4.82, 'Molecular Refractivity': 147.46, 'TPSA': 108.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 868.46, 'LogP': 8.66, 'Molecular Refractivity': 237.05, 'TPSA': 172.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['nitro_group', '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': 431.95, 'LogP': 2.24, 'Molecular Refractivity': 102.85, 'TPSA': 118.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 330.75, 'LogP': 1.89, 'Molecular Refractivity': 75.82, 'TPSA': 122.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 476.9, 'LogP': 3.99, 'Molecular Refractivity': 117.68, 'TPSA': 140.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 504.34, 'LogP': 6.28, 'Molecular Refractivity': 127.29, 'TPSA': 70.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 639.95, 'LogP': 4.65, 'Molecular Refractivity': 154.91, 'TPSA': 145.77, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 569.64, 'LogP': 3.09, 'Molecular Refractivity': 144.63, 'TPSA': 143.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 715.76, 'LogP': 4.96, 'Molecular Refractivity': 184.42, 'TPSA': 191.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
1
{'Molecular Weight': 318.44, 'LogP': 2.46, 'Molecular Refractivity': 88.64, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}
[{'Molecular Weight': 340.44, 'LogP': 2.7, 'Molecular Refractivity': 96.84, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 354.47, 'LogP': 3.09, 'Molecular Refractivity': 101.46, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 344.46, 'LogP': 2.73, 'Molecular Refractivity': 97.42, 'TPSA': 62.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 340.44, 'LogP': 2.7, 'Molecular Refractivity': 96.84, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 328.43, 'LogP': 2.56, 'Molecular Refractivity': 94.36, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 1, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_2']}]
[{'Molecular Weight': 273.76, 'LogP': 2.62, 'Molecular Refractivity': 69.04, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 432.51, 'LogP': 3.02, 'Molecular Refractivity': 112.61, 'TPSA': 99.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', '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': 862.02, 'LogP': 4.3, 'Molecular Refractivity': 215.14, 'TPSA': 230.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}]
CCCCn1c(=O)c(C(=O)OC2CC3CCC(C2)N3C)c(O)c2ccccc21
0
{'Molecular Weight': 384.48, 'LogP': 3.29, 'Molecular Refractivity': 107.79, 'TPSA': 71.77, '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': 371.87, 'LogP': 2.36, 'Molecular Refractivity': 104.17, 'TPSA': 45.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 273.34, 'LogP': 2.29, 'Molecular Refractivity': 80.19, 'TPSA': 66.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.49, 'LogP': 2.75, 'Molecular Refractivity': 127.74, 'TPSA': 108.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 302.42, 'LogP': 2.21, 'Molecular Refractivity': 90.55, 'TPSA': 33.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 391.47, 'LogP': 4.41, 'Molecular Refractivity': 113.23, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 375.49, 'LogP': 3.01, 'Molecular Refractivity': 104.15, 'TPSA': 76.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 490.52, 'LogP': 1.92, 'Molecular Refractivity': 134.09, 'TPSA': 145.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.5, 'LogP': 3.98, 'Molecular Refractivity': 129.99, 'TPSA': 79.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 480.61, 'LogP': 5.26, 'Molecular Refractivity': 132.81, 'TPSA': 73.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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'}]
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
1
{'Molecular Weight': 422.42, 'LogP': 2.44, 'Molecular Refractivity': 113.69, 'TPSA': 138.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 574.99, 'LogP': 4.99, 'Molecular Refractivity': 142.93, 'TPSA': 131.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.35, 'LogP': 5.04, 'Molecular Refractivity': 116.47, 'TPSA': 77.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['halogenated_ring_1']}, {'Molecular Weight': 485.95, 'LogP': 4.39, 'Molecular Refractivity': 130.41, 'TPSA': 88.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 581.07, 'LogP': 6.14, 'Molecular Refractivity': 154.12, 'TPSA': 106.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'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': 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': 570.7, 'LogP': 4.56, 'Molecular Refractivity': 162.34, 'TPSA': 123.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 621.61, 'LogP': 6.58, 'Molecular Refractivity': 152.94, 'TPSA': 108.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 396.84, 'LogP': 2.74, 'Molecular Refractivity': 108.96, 'TPSA': 122.7, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['2-halo_pyridine']}]
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
1
{'Molecular Weight': 305.76, 'LogP': 2.73, 'Molecular Refractivity': 81.31, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol']}
[{'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': 194.27, 'LogP': 3.22, 'Molecular Refractivity': 57.62, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 183.21, 'LogP': 0.48, 'Molecular Refractivity': 48.38, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 288.28, 'LogP': 3.38, 'Molecular Refractivity': 73.24, 'TPSA': 75.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring', 'phosphor']}, {'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': 392.41, 'LogP': 2.48, 'Molecular Refractivity': 105.54, 'TPSA': 101.65, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 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': 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']}]
CN1Cc2c(Cl)cc(Cl)cc2[C@@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NCc3ccc(-c4ccc(Cl)cc4)cc3)c2)C1
0
{'Molecular Weight': 2033.42, 'LogP': 13.26, 'Molecular Refractivity': 519.37, 'TPSA': 330.63, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 22, 'Rotatable Bonds': 58, 'Chiral Centers': 3, 'Heavy Atoms': 133, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 1145.07, 'LogP': 6.16, 'Molecular Refractivity': 287.85, 'TPSA': 218.0, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 29, 'Chiral Centers': 2, 'Heavy Atoms': 74, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1793.12, 'LogP': 4.5, 'Molecular Refractivity': 445.25, 'TPSA': 560.98, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 28, 'Rotatable Bonds': 19, 'Chiral Centers': 22, 'Heavy Atoms': 125, 'Formal Charge': 0, 'Total Rings': 15, 'Structural Alerts': 'None'}, {'Molecular Weight': 2715.32, 'LogP': 7.9, 'Molecular Refractivity': 699.32, 'TPSA': 690.32, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 32, 'Rotatable Bonds': 19, 'Chiral Centers': 28, 'Heavy Atoms': 190, 'Formal Charge': 0, 'Total Rings': 29, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 2330.89, 'LogP': 9.89, 'Molecular Refractivity': 629.43, 'TPSA': 472.84, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 19, 'Chiral Centers': 28, 'Heavy Atoms': 170, 'Formal Charge': 0, 'Total Rings': 29, 'Structural Alerts': 'None'}, {'Molecular Weight': 832.06, 'LogP': 9.31, 'Molecular Refractivity': 234.33, 'TPSA': 139.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['anil_di_alk_B(251)', 'imine_1', 'quaternary_nitrogen_1', 'Sulfonic_acid_2']}]
[{'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': 879.88, 'LogP': 9.24, 'Molecular Refractivity': 234.47, 'TPSA': 137.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 832.0, 'LogP': 8.04, 'Molecular Refractivity': 232.58, 'TPSA': 220.11, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 22, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 1482.57, 'LogP': 10.53, 'Molecular Refractivity': 384.43, 'TPSA': 336.99, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 34, 'Chiral Centers': 0, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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'}]
CCCC/C=C\C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CCC(=O)C[C@@H]32)CCCC1
0
{'Molecular Weight': 396.57, 'LogP': 6.57, 'Molecular Refractivity': 116.71, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}
[{'Molecular Weight': 314.47, 'LogP': 5.74, 'Molecular Refractivity': 95.26, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 314.43, 'LogP': 3.83, 'Molecular Refractivity': 88.37, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 372.55, 'LogP': 6.26, 'Molecular Refractivity': 109.69, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 391.56, 'LogP': 5.97, 'Molecular Refractivity': 114.85, 'TPSA': 39.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 420.63, 'LogP': 5.11, 'Molecular Refractivity': 117.81, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 11, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'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': 454.7, 'LogP': 6.84, 'Molecular Refractivity': 133.66, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'Michael_acceptor_1']}, {'Molecular Weight': 362.42, 'LogP': 2.31, 'Molecular Refractivity': 93.44, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 432.51, 'LogP': 3.02, 'Molecular Refractivity': 112.61, 'TPSA': 99.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'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']}]
[K+].[O-][Cl+3]([O-])([O-])[O-]
1
{'Molecular Weight': 138.55, 'LogP': -7.75, 'Molecular Refractivity': 0.0, 'TPSA': 92.24, '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': 'None'}
[{'Molecular Weight': 300.59, 'LogP': -7.11, 'Molecular Refractivity': 36.16, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 84.31, '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': 73.89, 'LogP': -8.44, 'Molecular Refractivity': 5.4, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 105.99, 'LogP': -8.44, 'Molecular Refractivity': 5.4, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 174.17, 'LogP': -8.18, 'Molecular Refractivity': 9.83, 'TPSA': 83.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}]
[{'Molecular Weight': 216.14, 'LogP': -7.39, 'Molecular Refractivity': 37.62, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 122.13, 'LogP': 0.68, 'Molecular Refractivity': 32.04, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 264.24, 'LogP': 2.07, 'Molecular Refractivity': 71.5, 'TPSA': 78.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['N_oxide']}]
CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
1
{'Molecular Weight': 401.43, 'LogP': 1.51, 'Molecular Refractivity': 96.83, 'TPSA': 84.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['halogenated_ring_1']}
[{'Molecular Weight': 407.32, 'LogP': 2.02, 'Molecular Refractivity': 83.05, 'TPSA': 77.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['halogenated_ring_1']}, {'Molecular Weight': 418.58, 'LogP': 3.56, 'Molecular Refractivity': 117.82, 'TPSA': 74.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 159.23, 'LogP': 1.08, 'Molecular Refractivity': 44.25, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 1113.2, 'LogP': 9.45, 'Molecular Refractivity': 285.22, 'TPSA': 199.58, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 15, 'Chiral Centers': 8, 'Heavy Atoms': 80, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 392.41, 'LogP': 2.08, 'Molecular Refractivity': 102.04, 'TPSA': 100.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aniline']}]
[{'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']}, {'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': 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': 2360.71, 'LogP': -7.84, 'Molecular Refractivity': 605.1, 'TPSA': 960.16, 'Hydrogen Bond_Donors': 32, 'Hydrogen_Bond Acceptors': 31, 'Rotatable Bonds': 76, 'Chiral Centers': 18, 'Heavy Atoms': 168, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 822.93, 'LogP': 2.35, 'Molecular Refractivity': 214.2, 'TPSA': 263.19, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 23, 'Chiral Centers': 5, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}]
CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
1
{'Molecular Weight': 591.78, 'LogP': 8.0, 'Molecular Refractivity': 160.08, 'TPSA': 36.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 437.53, 'LogP': 4.31, 'Molecular Refractivity': 113.6, 'TPSA': 29.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 714.1, 'LogP': 10.06, 'Molecular Refractivity': 204.55, 'TPSA': 70.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 23, 'Chiral Centers': 0, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 407.51, 'LogP': 4.95, 'Molecular Refractivity': 107.57, 'TPSA': 9.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 403.98, 'LogP': 3.94, 'Molecular Refractivity': 113.61, 'TPSA': 29.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 373.95, 'LogP': 4.58, 'Molecular Refractivity': 107.58, 'TPSA': 9.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 474.6, 'LogP': 5.41, 'Molecular Refractivity': 138.16, 'TPSA': 59.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 487.05, 'LogP': 5.48, 'Molecular Refractivity': 142.36, 'TPSA': 75.23, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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']}, {'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': 514.46, 'LogP': 9.03, 'Molecular Refractivity': 136.93, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_3']}]
CO/N=C(\CN(C)C(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
0
{'Molecular Weight': 661.67, 'LogP': 7.44, 'Molecular Refractivity': 189.51, 'TPSA': 68.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 5, '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': 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': 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': 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': 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': 489.97, 'LogP': 6.6, 'Molecular Refractivity': 132.11, 'TPSA': 37.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 715.76, 'LogP': 4.96, 'Molecular Refractivity': 184.42, 'TPSA': 191.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 796.63, 'LogP': 7.77, 'Molecular Refractivity': 201.13, 'TPSA': 175.86, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 591.59, 'LogP': 4.29, 'Molecular Refractivity': 143.46, 'TPSA': 189.32, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 637.74, 'LogP': 3.92, 'Molecular Refractivity': 179.18, 'TPSA': 163.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline']}]
Cc1ccc(Nc2cc(-c3cccnc3)ncn2)cc1NS(C)(=O)=O
0
{'Molecular Weight': 355.42, 'LogP': 2.96, 'Molecular Refractivity': 98.19, 'TPSA': 96.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 278.34, 'LogP': 1.48, 'Molecular Refractivity': 73.17, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 348.43, 'LogP': 2.53, 'Molecular Refractivity': 92.69, 'TPSA': 100.19, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 323.42, 'LogP': 1.25, 'Molecular Refractivity': 86.32, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, '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': 280.31, 'LogP': 0.87, 'Molecular Refractivity': 70.25, 'TPSA': 107.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}]
[{'Molecular Weight': 365.44, 'LogP': 2.02, 'Molecular Refractivity': 94.81, 'TPSA': 120.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.39, 'LogP': 3.2, 'Molecular Refractivity': 90.54, 'TPSA': 71.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 292.36, 'LogP': 1.78, 'Molecular Refractivity': 77.91, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 370.42, 'LogP': 3.36, 'Molecular Refractivity': 107.62, 'TPSA': 95.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 532.67, 'LogP': 4.9, 'Molecular Refractivity': 151.6, 'TPSA': 109.34, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
Cc1c(C)c(C)c(-n2c(=O)n(C)c(=O)n2-n2c(=O)n(C)c(=O)n2-c2c(C)c(C)c(C)c(C)c2C)c(C)c1C
0
{'Molecular Weight': 520.63, 'LogP': 2.38, 'Molecular Refractivity': 148.71, 'TPSA': 97.86, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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': 404.29, 'LogP': 4.24, 'Molecular Refractivity': 96.9, 'TPSA': 68.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 382.53, 'LogP': 5.31, 'Molecular Refractivity': 123.62, 'TPSA': 12.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 4, 'Structural Alerts': ['pyrrole_A(118)', 'het_pyridiniums_A(39)', 'dyes5A(27)', 'quaternary_nitrogen_1']}]
[{'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': 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': 368.46, 'LogP': 2.3, 'Molecular Refractivity': 100.74, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.45, 'LogP': 3.68, 'Molecular Refractivity': 117.24, 'TPSA': 79.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.92, 'LogP': 5.26, 'Molecular Refractivity': 114.9, 'TPSA': 56.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CN(C)c1ccc(-c2cc(-c3ccc(N)cc3)[s+]c(-c3ccc(N4CCOCC4)cc3)c2)cc1.[Cl-]
0
{'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': 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': 832.06, 'LogP': 9.31, 'Molecular Refractivity': 234.33, 'TPSA': 139.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['anil_di_alk_B(251)', 'imine_1', 'quaternary_nitrogen_1', 'Sulfonic_acid_2']}, {'Molecular Weight': 581.65, 'LogP': 8.05, 'Molecular Refractivity': 154.77, 'TPSA': 61.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 42, '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': 493.62, 'LogP': 4.59, 'Molecular Refractivity': 146.89, 'TPSA': 86.28, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'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': 526.42, 'LogP': 2.09, 'Molecular Refractivity': 123.43, 'TPSA': 25.58, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine', 'quaternary_nitrogen_1']}, {'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': 479.02, 'LogP': 7.69, 'Molecular Refractivity': 143.67, 'TPSA': 39.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['N_oxide', 'quaternary_nitrogen_1']}, {'Molecular Weight': 384.44, 'LogP': 5.17, 'Molecular Refractivity': 114.68, 'TPSA': 60.45, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CCCCCCCCC[C@H]1C[C@H]2CC[C@H]3C(C(=O)OCc4ccc(COC(=O)C5=C(C)NC6=[N+]7[C@H](CC[C@@H]57)C[C@H](CCCCCCCCC)N6)cc4)=C(C)NC(=[N+]23)N1
0
{'Molecular Weight': 799.16, 'LogP': 8.33, 'Molecular Refractivity': 230.16, 'TPSA': 106.74, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 22, 'Chiral Centers': 6, 'Heavy Atoms': 58, 'Formal Charge': 2, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}
[{'Molecular Weight': 761.85, 'LogP': 3.41, 'Molecular Refractivity': 194.58, 'TPSA': 168.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['mannich_A(296)', 'phenol_ester']}, {'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': 816.94, 'LogP': 5.08, 'Molecular Refractivity': 214.43, 'TPSA': 133.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 822.95, 'LogP': 4.34, 'Molecular Refractivity': 220.48, 'TPSA': 220.15, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 4, 'Chiral Centers': 9, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['hzone_phenol_A(479)', 'hzone_pipzn(79)', 'keto_naphthol_A(2)', 'catechol', 'hydroquinone', 'imine_1']}, {'Molecular Weight': 753.94, 'LogP': 2.73, 'Molecular Refractivity': 208.06, 'TPSA': 164.82, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['isolated_alkene']}]
[{'Molecular Weight': 692.98, 'LogP': 5.5, 'Molecular Refractivity': 185.91, 'TPSA': 151.75, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 3, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'heavy_metal', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 704.92, 'LogP': 2.8, 'Molecular Refractivity': 192.41, 'TPSA': 160.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 8, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 587.8, 'LogP': 7.71, 'Molecular Refractivity': 167.49, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}]
CCOc1ccccc1NC(=O)c1cc(-c2cccc(OC)c2)nc2c1c(C)nn2C
0
{'Molecular Weight': 416.48, 'LogP': 4.6, 'Molecular Refractivity': 120.8, 'TPSA': 78.27, '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': 'None'}
[{'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 371.87, 'LogP': 2.36, 'Molecular Refractivity': 104.17, 'TPSA': 45.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.55, 'LogP': 5.29, 'Molecular Refractivity': 129.35, 'TPSA': 52.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.59, 'LogP': 6.51, 'Molecular Refractivity': 150.41, 'TPSA': 78.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 465.6, 'LogP': 5.25, 'Molecular Refractivity': 129.56, 'TPSA': 79.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 461.59, 'LogP': 5.19, 'Molecular Refractivity': 130.65, 'TPSA': 63.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.33, 'LogP': 5.17, 'Molecular Refractivity': 123.12, 'TPSA': 87.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 446.9, 'LogP': 4.62, 'Molecular Refractivity': 123.4, 'TPSA': 86.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 492.99, 'LogP': 4.76, 'Molecular Refractivity': 134.33, 'TPSA': 75.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O
1
{'Molecular Weight': 389.89, 'LogP': 1.23, 'Molecular Refractivity': 89.4, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}
[{'Molecular Weight': 379.89, 'LogP': 1.6, 'Molecular Refractivity': 87.13, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 431.95, 'LogP': 2.24, 'Molecular Refractivity': 102.85, 'TPSA': 118.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 380.66, 'LogP': 0.82, 'Molecular Refractivity': 76.05, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 421.42, 'LogP': 1.63, 'Molecular Refractivity': 90.7, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 297.75, 'LogP': -0.35, 'Molecular Refractivity': 61.64, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 467.97, 'LogP': 4.56, 'Molecular Refractivity': 115.34, 'TPSA': 72.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 476.54, 'LogP': 4.36, 'Molecular Refractivity': 129.25, 'TPSA': 105.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 591.59, 'LogP': 4.29, 'Molecular Refractivity': 143.46, 'TPSA': 189.32, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 382.87, 'LogP': 3.49, 'Molecular Refractivity': 96.33, 'TPSA': 84.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 380.47, 'LogP': 3.31, 'Molecular Refractivity': 107.63, 'TPSA': 100.87, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
1
{'Molecular Weight': 434.5, 'LogP': 2.47, 'Molecular Refractivity': 109.49, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 434.5, 'LogP': 2.47, 'Molecular Refractivity': 109.49, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 422.49, 'LogP': 2.44, 'Molecular Refractivity': 105.04, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.5, 'LogP': 2.32, 'Molecular Refractivity': 109.42, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 9, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.47, 'LogP': 2.92, 'Molecular Refractivity': 98.53, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.51, 'LogP': 2.37, 'Molecular Refractivity': 109.14, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'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': 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'}, {'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': 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': 432.51, 'LogP': 3.02, 'Molecular Refractivity': 112.61, 'TPSA': 99.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}]
CCN(C)C(C)C(O)c1ccccc1
1
{'Molecular Weight': 193.29, 'LogP': 2.06, 'Molecular Refractivity': 59.17, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
[{'Molecular Weight': 229.75, 'LogP': 2.48, 'Molecular Refractivity': 66.42, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 211.26, 'LogP': 1.08, 'Molecular Refractivity': 58.16, 'TPSA': 64.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 263.38, 'LogP': 2.63, 'Molecular Refractivity': 77.4, 'TPSA': 32.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.37, 'LogP': 1.61, 'Molecular Refractivity': 76.66, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.45, 'LogP': 3.77, 'Molecular Refractivity': 96.97, 'TPSA': 43.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 371.52, 'LogP': 5.57, 'Molecular Refractivity': 114.8, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 289.74, 'LogP': 3.69, 'Molecular Refractivity': 77.49, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 332.41, 'LogP': 0.13, 'Molecular Refractivity': 86.24, 'TPSA': 92.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 249.27, 'LogP': 0.58, 'Molecular Refractivity': 63.9, 'TPSA': 66.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 326.4, 'LogP': 1.9, 'Molecular Refractivity': 89.66, 'TPSA': 85.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
1
{'Molecular Weight': 872.89, 'LogP': 6.67, 'Molecular Refractivity': 209.01, 'TPSA': 359.42, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['azo_A(324)', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}
[{'Molecular Weight': 872.89, 'LogP': 6.67, 'Molecular Refractivity': 209.01, 'TPSA': 359.42, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['azo_A(324)', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}, {'Molecular Weight': 334.16, 'LogP': 2.09, 'Molecular Refractivity': 74.03, 'TPSA': 133.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 1508.27, 'LogP': -13.75, 'Molecular Refractivity': 261.88, 'TPSA': 805.48, 'Hydrogen Bond_Donors': 19, 'Hydrogen_Bond Acceptors': 39, 'Rotatable Bonds': 30, 'Chiral Centers': 25, 'Heavy Atoms': 91, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 695.06, 'LogP': 0.55, 'Molecular Refractivity': 160.28, 'TPSA': 293.52, 'Hydrogen Bond_Donors': 9, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_4', 'Sulfonic_acid_2']}, {'Molecular Weight': 1816.72, 'LogP': 4.17, 'Molecular Refractivity': 452.07, 'TPSA': 572.51, 'Hydrogen Bond_Donors': 21, 'Hydrogen_Bond Acceptors': 29, 'Rotatable Bonds': 22, 'Chiral Centers': 18, 'Heavy Atoms': 128, 'Formal Charge': 0, 'Total Rings': 15, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'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': 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']}, {'Molecular Weight': 715.76, 'LogP': 4.96, 'Molecular Refractivity': 184.42, 'TPSA': 191.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 621.61, 'LogP': 6.58, 'Molecular Refractivity': 152.94, 'TPSA': 108.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 261.66, 'LogP': 2.75, 'Molecular Refractivity': 70.41, 'TPSA': 73.32, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2']}]
CCC1(c2ccccc2)CCC(=O)NC1=O
1
{'Molecular Weight': 217.27, 'LogP': 1.77, 'Molecular Refractivity': 60.79, 'TPSA': 46.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}
[{'Molecular Weight': 141.17, 'LogP': 0.45, 'Molecular Refractivity': 36.16, 'TPSA': 46.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 218.26, 'LogP': 1.47, 'Molecular Refractivity': 59.71, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydantoin']}, {'Molecular Weight': 224.26, 'LogP': 0.96, 'Molecular Refractivity': 58.38, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'isolated_alkene']}, {'Molecular Weight': 157.17, 'LogP': 0.76, 'Molecular Refractivity': 37.95, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 224.26, 'LogP': 0.96, 'Molecular Refractivity': 58.38, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'isolated_alkene']}]
[{'Molecular Weight': 344.45, 'LogP': 5.42, 'Molecular Refractivity': 98.54, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain']}, {'Molecular Weight': 419.91, 'LogP': 4.95, 'Molecular Refractivity': 115.84, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 288.35, 'LogP': 3.07, 'Molecular Refractivity': 78.97, 'TPSA': 75.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 203.33, 'LogP': 3.31, 'Molecular Refractivity': 64.81, 'TPSA': 26.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 535.53, 'LogP': 3.46, 'Molecular Refractivity': 136.68, 'TPSA': 132.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'beta-keto/anhydride']}]
Cc1cc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2cccs2)ccc1F
0
{'Molecular Weight': 467.97, 'LogP': 4.56, 'Molecular Refractivity': 115.34, 'TPSA': 72.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 365.84, 'LogP': 2.71, 'Molecular Refractivity': 93.9, 'TPSA': 92.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 382.89, 'LogP': 1.18, 'Molecular Refractivity': 86.23, 'TPSA': 106.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 705.65, 'LogP': 5.58, 'Molecular Refractivity': 188.18, 'TPSA': 104.7, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['anil_di_alk_A(478)', 'anil_di_alk_C(246)']}, {'Molecular Weight': 389.89, 'LogP': 1.23, 'Molecular Refractivity': 89.4, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 430.38, 'LogP': 2.88, 'Molecular Refractivity': 93.87, 'TPSA': 107.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 534.53, 'LogP': 5.5, 'Molecular Refractivity': 128.71, 'TPSA': 101.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 380.44, 'LogP': 4.61, 'Molecular Refractivity': 103.02, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 437.52, 'LogP': 3.71, 'Molecular Refractivity': 120.18, 'TPSA': 94.22, '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': 'None'}, {'Molecular Weight': 405.55, 'LogP': 3.91, 'Molecular Refractivity': 107.38, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 740.71, 'LogP': 8.13, 'Molecular Refractivity': 202.3, 'TPSA': 115.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1
0
{'Molecular Weight': 437.52, 'LogP': 3.71, 'Molecular Refractivity': 120.18, 'TPSA': 94.22, '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': 'None'}
[{'Molecular Weight': 323.42, 'LogP': 1.63, 'Molecular Refractivity': 82.44, 'TPSA': 78.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, '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': 298.35, 'LogP': 1.53, 'Molecular Refractivity': 82.09, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 374.44, 'LogP': 4.55, 'Molecular Refractivity': 109.91, 'TPSA': 51.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.48, 'LogP': 5.15, 'Molecular Refractivity': 120.38, 'TPSA': 71.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 440.75, 'LogP': 4.21, 'Molecular Refractivity': 106.33, 'TPSA': 71.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 401.49, 'LogP': 4.63, 'Molecular Refractivity': 117.58, 'TPSA': 54.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 533.6, 'LogP': 5.49, 'Molecular Refractivity': 145.63, 'TPSA': 100.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene', 'thioester']}]
C[C@H]1CC(=O)NN=C1c1ccc2c(NCc3ccccc3)ncnc2c1
0
{'Molecular Weight': 345.41, 'LogP': 3.1, 'Molecular Refractivity': 101.77, 'TPSA': 79.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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': 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': 431.54, 'LogP': 3.32, 'Molecular Refractivity': 124.42, 'TPSA': 63.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, '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': 409.51, 'LogP': 4.71, 'Molecular Refractivity': 115.65, 'TPSA': 77.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 251.29, 'LogP': 2.48, 'Molecular Refractivity': 73.38, 'TPSA': 66.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 549.05, 'LogP': 6.14, 'Molecular Refractivity': 148.99, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['2-halo_pyridine']}, {'Molecular Weight': 354.45, 'LogP': 2.09, 'Molecular Refractivity': 98.1, 'TPSA': 49.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}]
COCCC/C=C/C(C)=C/[C@@H]1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1
0
{'Molecular Weight': 501.69, 'LogP': 6.08, 'Molecular Refractivity': 140.33, 'TPSA': 74.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'polyene']}
[{'Molecular Weight': 804.03, 'LogP': 4.64, 'Molecular Refractivity': 212.59, 'TPSA': 178.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 14, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}, {'Molecular Weight': 506.71, 'LogP': 4.05, 'Molecular Refractivity': 137.93, 'TPSA': 112.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Three-membered_heterocycle']}, {'Molecular Weight': 1030.3, 'LogP': 5.72, 'Molecular Refractivity': 271.29, 'TPSA': 241.96, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 10, 'Chiral Centers': 15, 'Heavy Atoms': 73, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}, {'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': 958.24, 'LogP': 6.2, 'Molecular Refractivity': 255.96, 'TPSA': 204.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}]
[{'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': 1015.29, 'LogP': 7.16, 'Molecular Refractivity': 268.01, 'TPSA': 235.97, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group', 'hydroxamic_acid', 'isolated_alkene', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 420.55, 'LogP': 6.12, 'Molecular Refractivity': 123.75, 'TPSA': 64.35, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'chinone_1', 'isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 464.6, 'LogP': 3.47, 'Molecular Refractivity': 123.14, 'TPSA': 102.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 464.56, 'LogP': 5.09, 'Molecular Refractivity': 127.83, 'TPSA': 94.56, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
COc1cc(/C=N/NC(=O)C(OC)c2cnc3ccccc3c2)cc(OC)c1Br
0
{'Molecular Weight': 458.31, 'LogP': 3.85, 'Molecular Refractivity': 114.48, 'TPSA': 82.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}
[{'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': 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': 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': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 446.56, 'LogP': 2.72, 'Molecular Refractivity': 128.15, 'TPSA': 91.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 297.31, 'LogP': 3.29, 'Molecular Refractivity': 84.77, 'TPSA': 68.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 328.32, 'LogP': 2.2, 'Molecular Refractivity': 87.17, 'TPSA': 78.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 437.52, 'LogP': 3.71, 'Molecular Refractivity': 120.18, 'TPSA': 94.22, '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': 'None'}, {'Molecular Weight': 325.38, 'LogP': 4.14, 'Molecular Refractivity': 100.43, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 409.23, 'LogP': 3.18, 'Molecular Refractivity': 101.28, 'TPSA': 88.1, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_five_het_D(46)', 'Michael_acceptor_1', 'Michael_acceptor_4']}]
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I
1
{'Molecular Weight': 627.94, 'LogP': 2.79, 'Molecular Refractivity': 103.38, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}
[{'Molecular Weight': 613.92, 'LogP': 3.12, 'Molecular Refractivity': 100.16, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 613.92, 'LogP': 2.52, 'Molecular Refractivity': 99.25, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 627.94, 'LogP': 3.14, 'Molecular Refractivity': 104.94, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'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': 1268.88, 'LogP': 3.45, 'Molecular Refractivity': 209.0, 'TPSA': 194.24, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}]
[{'Molecular Weight': 871.97, 'LogP': 4.59, 'Molecular Refractivity': 218.64, 'TPSA': 236.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 14, 'Chiral Centers': 8, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups']}, {'Molecular Weight': 337.34, 'LogP': 1.66, 'Molecular Refractivity': 94.01, 'TPSA': 135.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 403.39, 'LogP': 4.09, 'Molecular Refractivity': 106.78, 'TPSA': 103.56, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['acyclic_C=C-O', 'Michael_acceptor_1']}, {'Molecular Weight': 381.43, 'LogP': 1.6, 'Molecular Refractivity': 96.65, 'TPSA': 71.11, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.39, 'LogP': 3.06, 'Molecular Refractivity': 100.75, 'TPSA': 69.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'halogenated_ring_1', 'halogenated_ring_2', 'triple_bond']}]
O=C(O)CCNC(=O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1
1
{'Molecular Weight': 357.32, 'LogP': 2.71, 'Molecular Refractivity': 90.27, 'TPSA': 148.65, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}
[{'Molecular Weight': 302.24, 'LogP': 2.91, 'Molecular Refractivity': 74.31, 'TPSA': 139.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}, {'Molecular Weight': 872.89, 'LogP': 6.67, 'Molecular Refractivity': 209.01, 'TPSA': 359.42, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['azo_A(324)', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}, {'Molecular Weight': 344.41, 'LogP': 2.22, 'Molecular Refractivity': 96.92, 'TPSA': 90.82, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'catechol']}, {'Molecular Weight': 459.46, 'LogP': -0.26, 'Molecular Refractivity': 120.64, 'TPSA': 202.77, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, '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': 246.22, 'LogP': 1.45, 'Molecular Refractivity': 63.54, 'TPSA': 95.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 416.48, 'LogP': 5.15, 'Molecular Refractivity': 120.38, 'TPSA': 71.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 341.75, 'LogP': 2.46, 'Molecular Refractivity': 83.38, 'TPSA': 101.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'Michael_acceptor_1', 'Michael_acceptor_4']}, {'Molecular Weight': 247.3, 'LogP': 4.3, 'Molecular Refractivity': 79.31, 'TPSA': 32.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_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']}]
[AsH3]
1
{'Molecular Weight': 77.95, 'LogP': -1.18, 'Molecular Refractivity': 9.94, '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': ['heavy_metal']}
[{'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': 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': 52.46, 'LogP': 0.13, 'Molecular Refractivity': 8.07, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'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': 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': 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': 122.13, 'LogP': 0.68, 'Molecular Refractivity': 32.04, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 161.23, 'LogP': 2.52, 'Molecular Refractivity': 49.0, 'TPSA': 12.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['thiol_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'}, {'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']}]
CC/C(=C(/CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1
1
{'Molecular Weight': 428.31, 'LogP': 4.36, 'Molecular Refractivity': 105.62, 'TPSA': 133.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor', 'stilbene']}
[{'Molecular Weight': 437.45, 'LogP': 2.63, 'Molecular Refractivity': 102.42, 'TPSA': 140.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 268.36, 'LogP': 4.83, 'Molecular Refractivity': 83.61, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 334.16, 'LogP': 2.09, 'Molecular Refractivity': 74.03, 'TPSA': 133.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 152.15, 'LogP': 0.8, 'Molecular Refractivity': 39.04, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 378.9, 'LogP': 5.65, 'Molecular Refractivity': 113.16, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}]
[{'Molecular Weight': 302.11, 'LogP': 1.59, 'Molecular Refractivity': 58.13, 'TPSA': 115.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 367.53, 'LogP': 5.73, 'Molecular Refractivity': 114.44, 'TPSA': 32.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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'}, {'Molecular Weight': 283.65, 'LogP': 3.08, 'Molecular Refractivity': 70.43, 'TPSA': 70.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 257.01, 'LogP': 2.16, 'Molecular Refractivity': 53.47, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}]
COc1ccc(-c2ccc(-c3nnc(-c4ccncc4)o3)cc2)cc1
0
{'Molecular Weight': 329.36, 'LogP': 4.47, 'Molecular Refractivity': 94.95, 'TPSA': 61.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 339.35, 'LogP': 3.65, 'Molecular Refractivity': 91.82, 'TPSA': 81.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 293.32, 'LogP': 4.03, 'Molecular Refractivity': 83.33, 'TPSA': 63.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, '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': 351.45, 'LogP': 4.9, 'Molecular Refractivity': 102.98, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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']}, {'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': 419.44, 'LogP': 4.5, 'Molecular Refractivity': 114.61, 'TPSA': 88.73, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 399.49, 'LogP': 4.83, 'Molecular Refractivity': 119.93, 'TPSA': 41.74, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)']}]
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
1
{'Molecular Weight': 232.28, 'LogP': 1.86, 'Molecular Refractivity': 67.24, 'TPSA': 54.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 295.41, 'LogP': 1.32, 'Molecular Refractivity': 82.24, 'TPSA': 65.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 345.42, 'LogP': 2.9, 'Molecular Refractivity': 93.02, 'TPSA': 83.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 345.42, 'LogP': 2.9, 'Molecular Refractivity': 93.02, 'TPSA': 83.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 201.25, 'LogP': 2.69, 'Molecular Refractivity': 57.2, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 335.47, 'LogP': 2.07, 'Molecular Refractivity': 94.32, 'TPSA': 65.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 232.33, 'LogP': 2.59, 'Molecular Refractivity': 71.85, 'TPSA': 28.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['indol_3yl_alk(461)']}, {'Molecular Weight': 214.27, 'LogP': 2.54, 'Molecular Refractivity': 65.63, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 284.31, 'LogP': 2.74, 'Molecular Refractivity': 79.6, 'TPSA': 67.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 327.34, 'LogP': 3.13, 'Molecular Refractivity': 89.49, 'TPSA': 80.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 222.29, 'LogP': 1.11, 'Molecular Refractivity': 64.63, 'TPSA': 33.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
Cc1ccc(F)c(C(=O)NC[C@H]2CC(C(N)=O)=NO2)c1
0
{'Molecular Weight': 279.27, 'LogP': 0.49, 'Molecular Refractivity': 69.59, 'TPSA': 93.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, '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': 464.44, 'LogP': 3.99, 'Molecular Refractivity': 112.59, 'TPSA': 76.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, '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': 305.34, 'LogP': 2.64, 'Molecular Refractivity': 86.84, 'TPSA': 74.29, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 464.4, 'LogP': 2.96, 'Molecular Refractivity': 104.81, 'TPSA': 86.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 495.58, 'LogP': 2.49, 'Molecular Refractivity': 133.91, 'TPSA': 72.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 357.77, 'LogP': 4.57, 'Molecular Refractivity': 90.74, 'TPSA': 60.51, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 468.48, 'LogP': 5.17, 'Molecular Refractivity': 121.21, 'TPSA': 51.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['halogenated_ring_2']}, {'Molecular Weight': 404.46, 'LogP': 2.93, 'Molecular Refractivity': 104.27, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
O=C(N[C@H](CO)CCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1
0
{'Molecular Weight': 388.42, 'LogP': 1.49, 'Molecular Refractivity': 102.4, 'TPSA': 139.12, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'Aliphatic_long_chain', 'catechol']}
[{'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': 317.39, 'LogP': 2.45, 'Molecular Refractivity': 88.65, 'TPSA': 92.95, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, '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': 301.39, 'LogP': 2.96, 'Molecular Refractivity': 87.37, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 388.51, 'LogP': 6.19, 'Molecular Refractivity': 121.28, 'TPSA': 79.37, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_2']}]
[{'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': 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']}, {'Molecular Weight': 589.07, 'LogP': 6.49, 'Molecular Refractivity': 158.13, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['stilbene', 'Sulfonic_acid_1']}, {'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': 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']}]
CC(C)N1CCCOC(c2ccc([N+](=O)[O-])cc2)O1
0
{'Molecular Weight': 266.3, 'LogP': 2.66, 'Molecular Refractivity': 69.33, 'TPSA': 64.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
[{'Molecular Weight': 386.59, 'LogP': 4.9, 'Molecular Refractivity': 111.23, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 261.37, 'LogP': 3.15, 'Molecular Refractivity': 76.2, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 261.09, 'LogP': 1.88, 'Molecular Refractivity': 59.19, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide', 'phosphor']}, {'Molecular Weight': 132.16, 'LogP': 1.09, 'Molecular Refractivity': 31.64, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'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': 393.38, 'LogP': 2.57, 'Molecular Refractivity': 94.99, 'TPSA': 144.84, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 247.25, 'LogP': 2.57, 'Molecular Refractivity': 65.15, 'TPSA': 69.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 329.78, 'LogP': 0.34, 'Molecular Refractivity': 76.21, 'TPSA': 88.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'four_member_lactones', 'Three-membered_heterocycle']}, {'Molecular Weight': 373.39, 'LogP': -0.53, 'Molecular Refractivity': 89.13, 'TPSA': 180.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
COC(=O)N1CSC[C@H]1C(=O)N[C@@H](CSCC1CCCCC1)C(=O)NCc1ccc(Oc2ccccc2)cc1
0
{'Molecular Weight': 571.77, 'LogP': 5.03, 'Molecular Refractivity': 155.99, 'TPSA': 96.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 429.52, 'LogP': 0.81, 'Molecular Refractivity': 115.42, 'TPSA': 148.61, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 776.04, 'LogP': 6.0, 'Molecular Refractivity': 212.55, 'TPSA': 138.02, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 19, 'Chiral Centers': 3, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 1047.23, 'LogP': 3.37, 'Molecular Refractivity': 288.47, 'TPSA': 281.2, 'Hydrogen Bond_Donors': 9, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 17, 'Chiral Centers': 7, 'Heavy Atoms': 77, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 882.03, 'LogP': 8.12, 'Molecular Refractivity': 243.46, 'TPSA': 188.8, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 5, 'Heavy Atoms': 65, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 619.74, 'LogP': 5.81, 'Molecular Refractivity': 176.66, 'TPSA': 124.6, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 18, 'Chiral Centers': 2, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'Molecular Weight': 668.7, 'LogP': -1.11, 'Molecular Refractivity': 168.22, 'TPSA': 249.86, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 16, 'Chiral Centers': 5, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond', 'Three-membered_heterocycle']}, {'Molecular Weight': 551.72, 'LogP': 1.99, 'Molecular Refractivity': 155.55, 'TPSA': 164.59, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 796.63, 'LogP': 7.77, 'Molecular Refractivity': 201.13, 'TPSA': 175.86, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'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'}]
COc1ccc(-c2nnc(S)n2-c2ccccc2C)cc1
0
{'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': 428.54, 'LogP': 4.78, 'Molecular Refractivity': 123.76, 'TPSA': 87.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.46, 'LogP': 2.29, 'Molecular Refractivity': 96.5, 'TPSA': 37.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 463.62, 'LogP': 4.86, 'Molecular Refractivity': 135.45, 'TPSA': 67.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'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']}, {'Molecular Weight': 267.36, 'LogP': 3.76, 'Molecular Refractivity': 77.82, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 326.81, 'LogP': 4.48, 'Molecular Refractivity': 89.28, 'TPSA': 43.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.4, 'LogP': 2.33, 'Molecular Refractivity': 85.55, 'TPSA': 103.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 253.69, 'LogP': 2.28, 'Molecular Refractivity': 64.09, 'TPSA': 60.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCCC1
0
{'Molecular Weight': 461.73, 'LogP': 6.37, 'Molecular Refractivity': 136.0, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 4, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}
[{'Molecular Weight': 398.68, 'LogP': 7.72, 'Molecular Refractivity': 125.67, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 499.71, 'LogP': 3.4, 'Molecular Refractivity': 130.44, 'TPSA': 123.93, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 400.65, 'LogP': 6.73, 'Molecular Refractivity': 122.65, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.65, 'LogP': 7.62, 'Molecular Refractivity': 121.19, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 486.65, 'LogP': 4.3, 'Molecular Refractivity': 130.21, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 564.81, 'LogP': 6.83, 'Molecular Refractivity': 159.15, 'TPSA': 61.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 454.7, 'LogP': 6.84, 'Molecular Refractivity': 133.66, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'Michael_acceptor_1']}, {'Molecular Weight': 620.96, 'LogP': 7.1, 'Molecular Refractivity': 183.94, 'TPSA': 84.75, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 9, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'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'}, {'Molecular Weight': 433.59, 'LogP': 3.64, 'Molecular Refractivity': 118.17, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}]
Cc1cccnc1CN1CCN(C(=O)c2cc(Cl)c[nH]c2=O)CC1
0
{'Molecular Weight': 346.82, 'LogP': 1.69, 'Molecular Refractivity': 92.23, 'TPSA': 69.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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': 493.62, 'LogP': 4.59, 'Molecular Refractivity': 146.89, 'TPSA': 86.28, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 226.24, 'LogP': 0.12, 'Molecular Refractivity': 56.14, 'TPSA': 73.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
[{'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'}, {'Molecular Weight': 341.42, 'LogP': 2.21, 'Molecular Refractivity': 92.39, 'TPSA': 75.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.42, 'LogP': 1.49, 'Molecular Refractivity': 91.58, 'TPSA': 57.32, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 302.4, 'LogP': 2.74, 'Molecular Refractivity': 81.29, 'TPSA': 67.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 335.43, 'LogP': 1.03, 'Molecular Refractivity': 90.54, 'TPSA': 96.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
Cc1ccc2c(c1)C(c1ccccc1)CN(C)C2
0
{'Molecular Weight': 237.35, 'LogP': 3.57, 'Molecular Refractivity': 75.8, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
[{'Molecular Weight': 261.37, 'LogP': 3.92, 'Molecular Refractivity': 83.76, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.41, 'LogP': 4.21, 'Molecular Refractivity': 87.9, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 253.34, 'LogP': 3.24, 'Molecular Refractivity': 77.01, 'TPSA': 12.47, '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': 379.5, 'LogP': 4.36, 'Molecular Refractivity': 110.13, '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': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.52, 'LogP': 5.22, 'Molecular Refractivity': 108.47, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 279.38, 'LogP': 3.74, 'Molecular Refractivity': 84.61, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 307.78, 'LogP': 4.75, 'Molecular Refractivity': 88.3, 'TPSA': 29.96, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.41, 'LogP': 4.52, 'Molecular Refractivity': 87.56, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.6, 'LogP': 5.41, 'Molecular Refractivity': 138.16, 'TPSA': 59.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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'}]
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
1
{'Molecular Weight': 418.97, 'LogP': 5.78, 'Molecular Refractivity': 125.19, 'TPSA': 23.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 294.44, 'LogP': 4.12, 'Molecular Refractivity': 95.02, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 591.78, 'LogP': 8.0, 'Molecular Refractivity': 160.08, 'TPSA': 36.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 280.42, 'LogP': 3.88, 'Molecular Refractivity': 90.47, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 298.46, 'LogP': 4.49, 'Molecular Refractivity': 91.73, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het_thio_666_A(13)']}, {'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': 487.05, 'LogP': 5.48, 'Molecular Refractivity': 142.36, 'TPSA': 75.23, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 369.9, 'LogP': 3.69, 'Molecular Refractivity': 105.1, 'TPSA': 36.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.49, 'LogP': 3.19, 'Molecular Refractivity': 107.34, 'TPSA': 47.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 445.97, 'LogP': 3.15, 'Molecular Refractivity': 117.65, 'TPSA': 60.93, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 364.53, 'LogP': 5.63, 'Molecular Refractivity': 114.43, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
Cc1cc(C)c(CNS(=O)(=O)CC2CCOCC2)c(C)c1
0
{'Molecular Weight': 311.45, 'LogP': 2.46, 'Molecular Refractivity': 84.82, 'TPSA': 55.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 421.31, 'LogP': 4.71, 'Molecular Refractivity': 107.2, 'TPSA': 76.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 572.75, 'LogP': 4.73, 'Molecular Refractivity': 167.28, 'TPSA': 86.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 346.48, 'LogP': 2.54, 'Molecular Refractivity': 97.58, 'TPSA': 66.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 428.56, 'LogP': 1.91, 'Molecular Refractivity': 104.76, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.47, 'LogP': 3.75, 'Molecular Refractivity': 114.77, 'TPSA': 70.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 413.47, 'LogP': 2.5, 'Molecular Refractivity': 111.4, 'TPSA': 100.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.42, 'LogP': 1.96, 'Molecular Refractivity': 104.21, 'TPSA': 87.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
CCn1c(C)c(P(=O)(N2CCOCC2)N2CCOCC2)c2ccccc21
0
{'Molecular Weight': 377.43, 'LogP': 2.45, 'Molecular Refractivity': 104.37, 'TPSA': 46.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}
[{'Molecular Weight': 325.46, 'LogP': 2.29, 'Molecular Refractivity': 96.5, 'TPSA': 37.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.54, 'LogP': 3.71, 'Molecular Refractivity': 115.95, 'TPSA': 32.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 188.23, 'LogP': 1.48, 'Molecular Refractivity': 55.75, 'TPSA': 26.93, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.53, 'LogP': 4.11, 'Molecular Refractivity': 116.67, 'TPSA': 71.11, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 428.54, 'LogP': 4.78, 'Molecular Refractivity': 123.76, 'TPSA': 87.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 392.5, 'LogP': 4.0, 'Molecular Refractivity': 118.13, 'TPSA': 59.27, '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'}, {'Molecular Weight': 225.25, 'LogP': 2.16, 'Molecular Refractivity': 65.47, 'TPSA': 39.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 352.5, 'LogP': 1.79, 'Molecular Refractivity': 95.77, 'TPSA': 56.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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'}]
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)NC(=O)N23)cc1
0
{'Molecular Weight': 347.37, 'LogP': 2.74, 'Molecular Refractivity': 96.01, 'TPSA': 74.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['indol_3yl_alk(461)', 'hydantoin']}
[{'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': 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': 487.51, 'LogP': 3.66, 'Molecular Refractivity': 126.25, 'TPSA': 83.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 298.46, 'LogP': 4.49, 'Molecular Refractivity': 91.73, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het_thio_666_A(13)']}, {'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': 387.48, 'LogP': 4.39, 'Molecular Refractivity': 113.92, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 446.46, 'LogP': 3.52, 'Molecular Refractivity': 119.42, 'TPSA': 86.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.43, 'LogP': 3.13, 'Molecular Refractivity': 104.22, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.44, 'LogP': 4.55, 'Molecular Refractivity': 109.91, 'TPSA': 51.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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']}]
O=C(c1ccc2ccccc2c1)C(F)(F)F
0
{'Molecular Weight': 224.18, 'LogP': 3.58, 'Molecular Refractivity': 54.33, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 212.25, 'LogP': 2.6, 'Molecular Refractivity': 62.17, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 212.25, 'LogP': 3.04, 'Molecular Refractivity': 62.0, 'TPSA': 26.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 254.28, 'LogP': 3.11, 'Molecular Refractivity': 72.37, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 188.02, 'LogP': 2.75, 'Molecular Refractivity': 17.06, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Perfluorinated_chain']}, {'Molecular Weight': 254.28, 'LogP': 3.11, 'Molecular Refractivity': 72.37, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 307.78, 'LogP': 4.75, 'Molecular Refractivity': 88.3, 'TPSA': 29.96, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.38, 'LogP': 4.82, 'Molecular Refractivity': 94.64, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 552.45, 'LogP': 5.7, 'Molecular Refractivity': 117.37, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 348.32, 'LogP': 3.5, 'Molecular Refractivity': 85.95, 'TPSA': 52.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
1
{'Molecular Weight': 270.35, 'LogP': 1.78, 'Molecular Refractivity': 69.81, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 276.75, 'LogP': 1.74, 'Molecular Refractivity': 65.46, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 311.41, 'LogP': 1.77, 'Molecular Refractivity': 80.07, 'TPSA': 78.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 290.37, 'LogP': 0.26, 'Molecular Refractivity': 68.18, 'TPSA': 97.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.31, 'LogP': 1.67, 'Molecular Refractivity': 67.64, 'TPSA': 98.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 214.25, 'LogP': 0.09, 'Molecular Refractivity': 51.86, 'TPSA': 89.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}]
[{'Molecular Weight': 405.35, 'LogP': 0.24, 'Molecular Refractivity': 97.0, 'TPSA': 173.27, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 262.29, 'LogP': 3.06, 'Molecular Refractivity': 66.93, 'TPSA': 84.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 257.31, 'LogP': 0.72, 'Molecular Refractivity': 62.57, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 320.4, 'LogP': 1.73, 'Molecular Refractivity': 81.03, 'TPSA': 87.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 336.37, 'LogP': 2.64, 'Molecular Refractivity': 83.21, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Sulfonic_acid_1']}]
CCCCCCc1ccc(O)cc1O
1
{'Molecular Weight': 194.27, 'LogP': 3.22, 'Molecular Refractivity': 57.62, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 178.27, 'LogP': 3.43, 'Molecular Refractivity': 56.07, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 294.46, 'LogP': 4.22, 'Molecular Refractivity': 78.42, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2']}, {'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': 356.51, 'LogP': 5.35, 'Molecular Refractivity': 102.13, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.57, 'LogP': 6.13, 'Molecular Refractivity': 113.8, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, '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']}, {'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': 496.38, 'LogP': -0.62, 'Molecular Refractivity': 109.04, 'TPSA': 232.9, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, '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': 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']}]
CNCCCN1c2ccccc2CCc2ccccc21
1
{'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': 280.42, 'LogP': 3.88, 'Molecular Refractivity': 90.47, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 263.38, 'LogP': 3.83, 'Molecular Refractivity': 85.91, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['styrene_A(13)', 'Aliphatic_long_chain']}, {'Molecular Weight': 236.27, 'LogP': 3.39, 'Molecular Refractivity': 73.53, 'TPSA': 46.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 294.44, 'LogP': 4.12, 'Molecular Refractivity': 95.02, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, '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': 368.5, 'LogP': 4.59, 'Molecular Refractivity': 106.15, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.0, 'LogP': 2.96, 'Molecular Refractivity': 103.04, 'TPSA': 30.18, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 273.76, 'LogP': 2.62, 'Molecular Refractivity': 69.04, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 487.05, 'LogP': 5.48, 'Molecular Refractivity': 142.36, 'TPSA': 75.23, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 277.41, 'LogP': 4.52, 'Molecular Refractivity': 87.56, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
Cc1cc(C)cc(C(=O)OCC(=O)N2CCCC2)c1
0
{'Molecular Weight': 261.32, 'LogP': 2.08, 'Molecular Refractivity': 72.01, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 361.03, 'LogP': 1.27, 'Molecular Refractivity': 90.37, 'TPSA': 98.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 268.74, 'LogP': 1.4, 'Molecular Refractivity': 71.04, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 255.23, 'LogP': -0.59, 'Molecular Refractivity': 58.07, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'phthalimide']}, {'Molecular Weight': 391.47, 'LogP': 4.41, 'Molecular Refractivity': 113.23, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, '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': 341.36, 'LogP': 2.87, 'Molecular Refractivity': 92.26, 'TPSA': 73.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 502.55, 'LogP': 2.87, 'Molecular Refractivity': 127.17, 'TPSA': 124.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 346.41, 'LogP': 2.19, 'Molecular Refractivity': 89.81, 'TPSA': 76.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.71, 'LogP': 1.91, 'Molecular Refractivity': 66.98, 'TPSA': 55.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.35, 'LogP': 2.24, 'Molecular Refractivity': 80.92, 'TPSA': 81.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
Cl.O=C(CCN1CCCCC1)Nc1ccc2c(S(=O)(=O)c3cccc4ccccc34)n[nH]c2c1
0
{'Molecular Weight': 499.04, 'LogP': 4.79, 'Molecular Refractivity': 136.28, 'TPSA': 95.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, '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': 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': 551.63, 'LogP': 4.2, 'Molecular Refractivity': 144.66, 'TPSA': 145.65, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 469.97, 'LogP': 2.97, 'Molecular Refractivity': 130.82, 'TPSA': 85.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 524.69, 'LogP': 4.82, 'Molecular Refractivity': 147.46, 'TPSA': 108.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 409.9, 'LogP': 2.58, 'Molecular Refractivity': 103.69, 'TPSA': 84.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.54, 'LogP': 2.77, 'Molecular Refractivity': 112.45, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 568.54, 'LogP': 6.01, 'Molecular Refractivity': 151.5, 'TPSA': 68.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 407.47, 'LogP': 4.74, 'Molecular Refractivity': 123.17, 'TPSA': 71.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 465.6, 'LogP': 5.25, 'Molecular Refractivity': 129.56, 'TPSA': 79.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
Oc1ccccc1CNc1ncnc2[nH]cnc12
0
{'Molecular Weight': 241.25, 'LogP': 1.67, 'Molecular Refractivity': 67.12, 'TPSA': 86.72, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['mannich_A(296)']}
[{'Molecular Weight': 416.87, 'LogP': 4.48, 'Molecular Refractivity': 118.28, 'TPSA': 88.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 286.34, 'LogP': 1.09, 'Molecular Refractivity': 79.75, 'TPSA': 101.88, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 380.37, 'LogP': 2.91, 'Molecular Refractivity': 92.39, 'TPSA': 78.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 226.24, 'LogP': 0.12, 'Molecular Refractivity': 56.14, 'TPSA': 73.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
[{'Molecular Weight': 246.27, 'LogP': 1.62, 'Molecular Refractivity': 66.28, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 288.31, 'LogP': 2.98, 'Molecular Refractivity': 85.38, 'TPSA': 74.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.38, 'LogP': 4.14, 'Molecular Refractivity': 100.43, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 308.38, 'LogP': 3.83, 'Molecular Refractivity': 91.64, 'TPSA': 54.19, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 296.28, 'LogP': 3.41, 'Molecular Refractivity': 80.26, 'TPSA': 56.21, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2[nH]cnc2c1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
0
{'Molecular Weight': 611.71, 'LogP': 0.86, 'Molecular Refractivity': 169.85, 'TPSA': 220.97, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
[{'Molecular Weight': 1311.47, 'LogP': -2.09, 'Molecular Refractivity': 345.42, 'TPSA': 487.92, 'Hydrogen Bond_Donors': 18, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 95, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1322.5, 'LogP': -1.41, 'Molecular Refractivity': 351.07, 'TPSA': 472.13, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 96, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 767.91, 'LogP': 1.52, 'Molecular Refractivity': 203.17, 'TPSA': 250.91, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 20, 'Chiral Centers': 4, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 679.86, 'LogP': 0.83, 'Molecular Refractivity': 186.79, 'TPSA': 222.97, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 18, 'Chiral Centers': 4, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 912.06, 'LogP': -2.3, 'Molecular Refractivity': 236.48, 'TPSA': 355.05, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 25, 'Chiral Centers': 7, 'Heavy Atoms': 65, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
[{'Molecular Weight': 761.89, 'LogP': 0.85, 'Molecular Refractivity': 210.65, 'TPSA': 265.86, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 20, 'Chiral Centers': 4, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1353.55, 'LogP': -2.49, 'Molecular Refractivity': 353.91, 'TPSA': 513.01, 'Hydrogen Bond_Donors': 19, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 36, 'Chiral Centers': 11, 'Heavy Atoms': 97, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 551.72, 'LogP': 1.99, 'Molecular Refractivity': 155.55, 'TPSA': 164.59, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 600.76, 'LogP': 0.32, 'Molecular Refractivity': 164.7, 'TPSA': 215.1, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 668.7, 'LogP': -1.11, 'Molecular Refractivity': 168.22, 'TPSA': 249.86, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 16, 'Chiral Centers': 5, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond', 'Three-membered_heterocycle']}]
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1
1
{'Molecular Weight': 369.47, 'LogP': 3.46, 'Molecular Refractivity': 101.76, 'TPSA': 81.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}
[{'Molecular Weight': 448.39, 'LogP': 4.86, 'Molecular Refractivity': 123.24, 'TPSA': 44.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 309.43, 'LogP': 4.01, 'Molecular Refractivity': 91.55, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 307.4, 'LogP': 2.78, 'Molecular Refractivity': 90.51, 'TPSA': 38.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['dyes5A(27)', 'aldehyde']}, {'Molecular Weight': 412.95, 'LogP': 3.81, 'Molecular Refractivity': 115.76, 'TPSA': 48.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 291.39, 'LogP': 2.18, 'Molecular Refractivity': 82.11, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 344.42, 'LogP': 3.51, 'Molecular Refractivity': 100.1, 'TPSA': 72.28, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 377.43, 'LogP': -0.04, 'Molecular Refractivity': 93.91, 'TPSA': 97.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cyanate_/aminonitrile_/thiocyanate']}, {'Molecular Weight': 318.38, 'LogP': 3.06, 'Molecular Refractivity': 92.05, 'TPSA': 51.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 399.43, 'LogP': 4.24, 'Molecular Refractivity': 112.26, 'TPSA': 83.79, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 326.83, 'LogP': 4.43, 'Molecular Refractivity': 94.11, 'TPSA': 33.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1
1
{'Molecular Weight': 453.46, 'LogP': -0.54, 'Molecular Refractivity': 106.53, 'TPSA': 184.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}
[{'Molecular Weight': 395.42, 'LogP': -0.17, 'Molecular Refractivity': 94.73, 'TPSA': 158.21, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 427.46, 'LogP': -0.54, 'Molecular Refractivity': 101.63, 'TPSA': 156.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 405.43, 'LogP': -0.01, 'Molecular Refractivity': 99.69, 'TPSA': 139.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.45, 'LogP': 0.59, 'Molecular Refractivity': 94.34, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 363.4, 'LogP': 0.15, 'Molecular Refractivity': 90.39, 'TPSA': 132.96, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
[{'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': 307.41, 'LogP': -4.03, 'Molecular Refractivity': 63.27, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 341.75, 'LogP': 2.46, 'Molecular Refractivity': 83.38, 'TPSA': 101.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'Michael_acceptor_1', 'Michael_acceptor_4']}, {'Molecular Weight': 355.39, 'LogP': -1.38, 'Molecular Refractivity': 86.23, 'TPSA': 105.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 871.97, 'LogP': 4.59, 'Molecular Refractivity': 218.64, 'TPSA': 236.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 14, 'Chiral Centers': 8, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups']}]
c1cn(CCCn2ccnc2-c2ccc([C@@H]3CCCCO3)o2)cn1
0
{'Molecular Weight': 326.4, 'LogP': 3.67, 'Molecular Refractivity': 89.32, 'TPSA': 58.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 240.76, 'LogP': 2.57, 'Molecular Refractivity': 67.9, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 496.58, 'LogP': 3.76, 'Molecular Refractivity': 129.58, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 317.22, 'LogP': 2.45, 'Molecular Refractivity': 68.2, 'TPSA': 92.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydantoin', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
[{'Molecular Weight': 336.34, 'LogP': 2.17, 'Molecular Refractivity': 83.14, 'TPSA': 54.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.76, 'LogP': 2.75, 'Molecular Refractivity': 85.1, 'TPSA': 73.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 328.42, 'LogP': 2.07, 'Molecular Refractivity': 90.56, 'TPSA': 60.25, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.35, 'LogP': 3.65, 'Molecular Refractivity': 81.3, 'TPSA': 55.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 368.46, 'LogP': 2.3, 'Molecular Refractivity': 100.74, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
0
{'Molecular Weight': 2792.42, 'LogP': -7.89, 'Molecular Refractivity': 721.28, 'TPSA': 1189.74, 'Hydrogen Bond_Donors': 44, 'Hydrogen_Bond Acceptors': 38, 'Rotatable Bonds': 109, 'Chiral Centers': 22, 'Heavy Atoms': 194, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
[{'Molecular Weight': 3039.46, 'LogP': -17.01, 'Molecular Refractivity': 764.36, 'TPSA': 1401.22, 'Hydrogen Bond_Donors': 51, 'Hydrogen_Bond Acceptors': 43, 'Rotatable Bonds': 105, 'Chiral Centers': 26, 'Heavy Atoms': 214, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 3431.91, 'LogP': -21.53, 'Molecular Refractivity': 850.06, 'TPSA': 1508.21, 'Hydrogen Bond_Donors': 52, 'Hydrogen_Bond Acceptors': 54, 'Rotatable Bonds': 98, 'Chiral Centers': 34, 'Heavy Atoms': 239, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}, {'Molecular Weight': 2933.49, 'LogP': -7.96, 'Molecular Refractivity': 766.28, 'TPSA': 1158.72, 'Hydrogen Bond_Donors': 42, 'Hydrogen_Bond Acceptors': 39, 'Rotatable Bonds': 93, 'Chiral Centers': 22, 'Heavy Atoms': 208, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1681.91, 'LogP': -8.15, 'Molecular Refractivity': 405.04, 'TPSA': 718.13, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 27, 'Rotatable Bonds': 28, 'Chiral Centers': 16, 'Heavy Atoms': 113, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['crown_ether', 'disulphide']}, {'Molecular Weight': 3751.26, 'LogP': -10.16, 'Molecular Refractivity': 955.17, 'TPSA': 1513.76, 'Hydrogen Bond_Donors': 54, 'Hydrogen_Bond Acceptors': 49, 'Rotatable Bonds': 130, 'Chiral Centers': 31, 'Heavy Atoms': 266, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
[{'Molecular Weight': 1669.99, 'LogP': -0.72, 'Molecular Refractivity': 438.31, 'TPSA': 638.36, 'Hydrogen Bond_Donors': 22, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 61, 'Chiral Centers': 10, 'Heavy Atoms': 119, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 2413.74, 'LogP': -16.82, 'Molecular Refractivity': 606.05, 'TPSA': 1106.91, 'Hydrogen Bond_Donors': 37, 'Hydrogen_Bond Acceptors': 36, 'Rotatable Bonds': 58, 'Chiral Centers': 22, 'Heavy Atoms': 168, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}, {'Molecular Weight': 1856.43, 'LogP': -0.92, 'Molecular Refractivity': 506.27, 'TPSA': 677.52, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 23, 'Rotatable Bonds': 69, 'Chiral Centers': 15, 'Heavy Atoms': 132, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1614.98, 'LogP': -2.75, 'Molecular Refractivity': 427.87, 'TPSA': 592.86, 'Hydrogen Bond_Donors': 21, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 52, 'Chiral Centers': 14, 'Heavy Atoms': 114, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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']}]
Cn1c(CCC(=O)N2CCC3(CCCO3)CC2)nc2cccnc21
0
{'Molecular Weight': 328.42, 'LogP': 2.07, 'Molecular Refractivity': 90.56, 'TPSA': 60.25, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 302.42, 'LogP': 2.21, 'Molecular Refractivity': 90.55, 'TPSA': 33.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 463.62, 'LogP': 4.86, 'Molecular Refractivity': 135.45, 'TPSA': 67.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 325.46, 'LogP': 2.29, 'Molecular Refractivity': 96.5, 'TPSA': 37.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.44, 'LogP': 3.68, 'Molecular Refractivity': 107.85, 'TPSA': 58.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.45, 'LogP': 3.77, 'Molecular Refractivity': 107.23, 'TPSA': 58.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 342.44, 'LogP': 2.52, 'Molecular Refractivity': 94.89, 'TPSA': 60.25, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 304.37, 'LogP': 2.05, 'Molecular Refractivity': 80.06, 'TPSA': 68.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.5, 'LogP': 1.26, 'Molecular Refractivity': 109.3, 'TPSA': 65.56, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_C(246)']}, {'Molecular Weight': 259.4, 'LogP': 2.21, 'Molecular Refractivity': 77.95, 'TPSA': 28.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
1
{'Molecular Weight': 233.24, 'LogP': -0.79, 'Molecular Refractivity': 49.67, 'TPSA': 91.75, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 2, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
[{'Molecular Weight': 341.43, 'LogP': 0.28, 'Molecular Refractivity': 85.66, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 334.4, 'LogP': 0.86, 'Molecular Refractivity': 85.8, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 350.4, 'LogP': 0.7, 'Molecular Refractivity': 87.6, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.41, 'LogP': 0.32, 'Molecular Refractivity': 89.03, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 343.4, 'LogP': 0.77, 'Molecular Refractivity': 82.9, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 512.74, 'LogP': 2.62, 'Molecular Refractivity': 137.22, 'TPSA': 107.61, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}, {'Molecular Weight': 725.97, 'LogP': 2.38, 'Molecular Refractivity': 193.89, 'TPSA': 212.26, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 16, 'Chiral Centers': 8, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 327.33, 'LogP': -0.09, 'Molecular Refractivity': 77.96, 'TPSA': 99.21, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['>_2_ester_groups', 'beta-keto/anhydride', 'isolated_alkene']}]
O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CCC(NC(=S)Nc2ccc(Cl)c(Cl)c2)CC1
0
{'Molecular Weight': 588.43, 'LogP': 7.05, 'Molecular Refractivity': 157.64, 'TPSA': 56.4, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'Thiocarbonyl_group']}
[{'Molecular Weight': 253.74, 'LogP': 2.21, 'Molecular Refractivity': 71.94, 'TPSA': 83.79, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 832.06, 'LogP': 9.31, 'Molecular Refractivity': 234.33, 'TPSA': 139.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['anil_di_alk_B(251)', 'imine_1', 'quaternary_nitrogen_1', 'Sulfonic_acid_2']}, {'Molecular Weight': 475.36, 'LogP': 4.43, 'Molecular Refractivity': 117.68, 'TPSA': 62.74, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 486.23, 'LogP': 6.04, 'Molecular Refractivity': 126.25, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 504.34, 'LogP': 6.28, 'Molecular Refractivity': 127.29, 'TPSA': 70.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.4, 'LogP': 6.52, 'Molecular Refractivity': 129.31, 'TPSA': 41.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 443.98, 'LogP': 7.12, 'Molecular Refractivity': 130.86, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, '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']}]
COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C
1
{'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': 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': 847.02, 'LogP': 4.62, 'Molecular Refractivity': 226.76, 'TPSA': 205.55, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 4, 'Chiral Centers': 9, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['quinone_A(370)']}, {'Molecular Weight': 765.89, 'LogP': 3.64, 'Molecular Refractivity': 203.1, 'TPSA': 189.65, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['isolated_alkene', 'Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 506.61, 'LogP': 4.94, 'Molecular Refractivity': 140.71, 'TPSA': 75.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 868.46, 'LogP': 8.66, 'Molecular Refractivity': 237.05, 'TPSA': 172.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
[{'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': 832.0, 'LogP': 8.04, 'Molecular Refractivity': 232.58, 'TPSA': 220.11, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 22, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'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': 447.42, 'LogP': 2.78, 'Molecular Refractivity': 110.38, 'TPSA': 97.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 692.17, 'LogP': 5.92, 'Molecular Refractivity': 180.27, 'TPSA': 143.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2
1
{'Molecular Weight': 475.58, 'LogP': 5.31, 'Molecular Refractivity': 134.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
[{'Molecular Weight': 491.63, 'LogP': 5.75, 'Molecular Refractivity': 141.3, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.5, 'LogP': 5.39, 'Molecular Refractivity': 118.13, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 477.05, 'LogP': 5.09, 'Molecular Refractivity': 138.0, 'TPSA': 43.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.6, 'LogP': 5.48, 'Molecular Refractivity': 134.32, 'TPSA': 53.33, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 426.49, 'LogP': 4.83, 'Molecular Refractivity': 115.49, 'TPSA': 64.8, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
[{'Molecular Weight': 480.51, 'LogP': 6.26, 'Molecular Refractivity': 128.44, 'TPSA': 72.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 488.53, 'LogP': 4.31, 'Molecular Refractivity': 128.36, 'TPSA': 61.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 526.63, 'LogP': 6.56, 'Molecular Refractivity': 150.15, 'TPSA': 41.49, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 476.64, 'LogP': 6.16, 'Molecular Refractivity': 137.68, 'TPSA': 59.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 661.67, 'LogP': 7.44, 'Molecular Refractivity': 189.51, 'TPSA': 68.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
1
{'Molecular Weight': 585.71, 'LogP': 5.08, 'Molecular Refractivity': 171.42, 'TPSA': 113.85, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}
[{'Molecular Weight': 499.62, 'LogP': 4.51, 'Molecular Refractivity': 150.87, 'TPSA': 87.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 560.49, 'LogP': 5.35, 'Molecular Refractivity': 153.07, 'TPSA': 95.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 558.15, 'LogP': 6.36, 'Molecular Refractivity': 154.16, 'TPSA': 105.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 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': 661.67, 'LogP': 7.44, 'Molecular Refractivity': 189.51, 'TPSA': 68.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 466.52, 'LogP': 3.19, 'Molecular Refractivity': 127.09, 'TPSA': 136.28, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 692.17, 'LogP': 5.92, 'Molecular Refractivity': 180.27, 'TPSA': 143.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 560.6, 'LogP': 3.45, 'Molecular Refractivity': 154.08, 'TPSA': 130.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 545.62, 'LogP': 6.33, 'Molecular Refractivity': 154.55, 'TPSA': 96.98, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
COCCn1c(=S)[nH]c2cc(C(=O)NC3CCCCC3C)ccc2c1=O
0
{'Molecular Weight': 375.49, 'LogP': 3.01, 'Molecular Refractivity': 104.15, 'TPSA': 76.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}
[{'Molecular Weight': 414.35, 'LogP': 3.44, 'Molecular Refractivity': 87.52, 'TPSA': 59.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 273.34, 'LogP': 2.29, 'Molecular Refractivity': 80.19, 'TPSA': 66.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, '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': 387.44, 'LogP': 1.06, 'Molecular Refractivity': 104.82, 'TPSA': 103.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 485.92, 'LogP': 4.83, 'Molecular Refractivity': 118.28, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.47, 'LogP': 2.19, 'Molecular Refractivity': 96.3, 'TPSA': 92.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'phthalimide']}, {'Molecular Weight': 449.53, 'LogP': 3.3, 'Molecular Refractivity': 125.64, 'TPSA': 82.79, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 480.61, 'LogP': 5.26, 'Molecular Refractivity': 132.81, 'TPSA': 73.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 489.57, 'LogP': 3.98, 'Molecular Refractivity': 124.5, 'TPSA': 62.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}]
C=CCOc1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(CC)CC)cc1
0
{'Molecular Weight': 438.52, 'LogP': 4.15, 'Molecular Refractivity': 121.69, 'TPSA': 83.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}
[{'Molecular Weight': 305.29, 'LogP': 1.78, 'Molecular Refractivity': 77.94, 'TPSA': 127.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'conjugated_nitrile_group', 'Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 418.45, 'LogP': 2.97, 'Molecular Refractivity': 108.44, 'TPSA': 117.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 929.16, 'LogP': 8.07, 'Molecular Refractivity': 255.32, 'TPSA': 126.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 24, 'Chiral Centers': 0, 'Heavy Atoms': 67, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}, {'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': 804.03, 'LogP': 4.64, 'Molecular Refractivity': 212.59, 'TPSA': 178.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 14, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}]
[{'Molecular Weight': 426.48, 'LogP': 5.98, 'Molecular Refractivity': 113.88, 'TPSA': 52.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 420.47, 'LogP': 3.19, 'Molecular Refractivity': 119.29, 'TPSA': 111.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['anil_di_alk_B(251)', 'conjugated_nitrile_group', 'Michael_acceptor_1']}, {'Molecular Weight': 502.0, 'LogP': 4.61, 'Molecular Refractivity': 132.44, 'TPSA': 99.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 496.5, 'LogP': 3.84, 'Molecular Refractivity': 128.98, 'TPSA': 126.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 495.58, 'LogP': 2.49, 'Molecular Refractivity': 133.91, 'TPSA': 72.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
COc1ncc(-c2cnc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ncc(C#N)c(OC5COC5)n4)CC3)nc2)cn1
0
{'Molecular Weight': 608.66, 'LogP': 3.52, 'Molecular Refractivity': 162.42, 'TPSA': 173.19, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
[{'Molecular Weight': 765.89, 'LogP': 3.64, 'Molecular Refractivity': 203.1, 'TPSA': 189.65, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['isolated_alkene', 'Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 580.47, 'LogP': 3.09, 'Molecular Refractivity': 139.08, 'TPSA': 186.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'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': 588.28, 'LogP': 3.57, 'Molecular Refractivity': 126.73, 'TPSA': 128.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 529.53, 'LogP': 6.36, 'Molecular Refractivity': 140.98, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 488.68, 'LogP': 6.75, 'Molecular Refractivity': 146.75, 'TPSA': 59.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 521.51, 'LogP': 4.21, 'Molecular Refractivity': 134.42, 'TPSA': 98.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 1482.57, 'LogP': 10.53, 'Molecular Refractivity': 384.43, 'TPSA': 336.99, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 34, 'Chiral Centers': 0, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 690.36, 'LogP': 6.05, 'Molecular Refractivity': 162.45, 'TPSA': 122.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 537.62, 'LogP': 5.17, 'Molecular Refractivity': 145.19, 'TPSA': 128.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
1
{'Molecular Weight': 358.4, 'LogP': 2.46, 'Molecular Refractivity': 89.51, 'TPSA': 76.8, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'Molecular Weight': 303.29, 'LogP': 1.77, 'Molecular Refractivity': 75.28, 'TPSA': 64.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.45, 'LogP': 3.77, 'Molecular Refractivity': 107.23, 'TPSA': 58.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.49, 'LogP': 2.75, 'Molecular Refractivity': 127.74, 'TPSA': 108.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 412.43, 'LogP': 3.43, 'Molecular Refractivity': 114.12, 'TPSA': 85.07, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 386.45, 'LogP': 3.61, 'Molecular Refractivity': 110.95, 'TPSA': 68.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.78, 'LogP': 1.44, 'Molecular Refractivity': 73.81, 'TPSA': 68.09, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 432.67, 'LogP': 3.57, 'Molecular Refractivity': 90.25, 'TPSA': 51.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'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'}, {'Molecular Weight': 451.58, 'LogP': 4.73, 'Molecular Refractivity': 131.96, 'TPSA': 96.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
Cc1ccc(/C=C(/C(=O)O)c2ccccc2)s1
0
{'Molecular Weight': 244.32, 'LogP': 3.68, 'Molecular Refractivity': 71.0, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, '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': 378.9, 'LogP': 5.65, 'Molecular Refractivity': 113.16, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}, {'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': 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': 319.41, 'LogP': 2.92, 'Molecular Refractivity': 87.71, 'TPSA': 57.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['ene_rhod_A(235)', 'Michael_acceptor_1', 'Thiocarbonyl_group']}]
[{'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': 330.21, 'LogP': 4.45, 'Molecular Refractivity': 81.6, 'TPSA': 52.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['conjugated_nitrile_group']}, {'Molecular Weight': 272.74, 'LogP': 3.41, 'Molecular Refractivity': 77.69, 'TPSA': 41.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 323.35, 'LogP': 2.66, 'Molecular Refractivity': 90.4, 'TPSA': 78.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['anil_di_alk_furan_B(2)', 'conjugated_nitrile_group', 'Michael_acceptor_1']}, {'Molecular Weight': 407.59, 'LogP': 6.11, 'Molecular Refractivity': 117.88, 'TPSA': 62.76, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}]
CCc1cccc(CC)c1-n1c(C)c(C(=O)NCCN)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
0
{'Molecular Weight': 521.09, 'LogP': 5.4, 'Molecular Refractivity': 148.47, 'TPSA': 90.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
[{'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': 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': 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': 514.63, 'LogP': 7.26, 'Molecular Refractivity': 156.11, 'TPSA': 72.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 572.75, 'LogP': 4.73, 'Molecular Refractivity': 167.28, 'TPSA': 86.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
[{'Molecular Weight': 397.5, 'LogP': 4.29, 'Molecular Refractivity': 112.21, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 477.55, 'LogP': 3.02, 'Molecular Refractivity': 127.98, 'TPSA': 105.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 653.83, 'LogP': 5.39, 'Molecular Refractivity': 177.31, 'TPSA': 141.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 576.76, 'LogP': 8.86, 'Molecular Refractivity': 173.76, 'TPSA': 71.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 504.34, 'LogP': 6.28, 'Molecular Refractivity': 127.29, 'TPSA': 70.35, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]