smiles string | label int64 | molecular_features string | most_similar_approved string | most_similar_unapproved string |
|---|---|---|---|---|
CCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O1 | 0 | {'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': 1093.33, 'LogP': -3.31, 'Molecular Refractivity': 280.19, 'TPSA': 412.03, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 23, 'Chiral Centers': 16, 'Heavy Atoms': 77, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Wei... | [{'Molecular Weight': 1186.42, 'LogP': -0.79, 'Molecular Refractivity': 312.04, 'TPSA': 392.85, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 16, 'Chiral Centers': 11, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine... |
O=C(Nc1ccc2c(C(=O)c3ccccc3)c(O)n(O)c2c1)c1cnc2ccccc2n1 | 0 | {'Molecular Weight': 424.42, 'LogP': 4.01, 'Molecular Refractivity': 118.15, 'TPSA': 117.34, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['N-hydroxyl_pyridine']} | [{'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': 2... | [{'Molecular Weight': 546.58, 'LogP': 4.86, 'Molecular Refractivity': 153.07, 'TPSA': 107.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 438.28, 'LogP': 3.... |
Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)cc1 | 0 | {'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': 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': 450.93, 'LogP': 4.2... | [{'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': 446.9, 'LogP': 4.62,... |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)... | 0 | {'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_... | [{'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', 'imi... | [{'Molecular Weight': 2628.06, 'LogP': -3.44, 'Molecular Refractivity': 692.85, 'TPSA': 934.66, 'Hydrogen Bond_Donors': 33, 'Hydrogen_Bond Acceptors': 31, 'Rotatable Bonds': 78, 'Chiral Centers': 20, 'Heavy Atoms': 188, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imi... |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CC(C)C)NC1=O | 0 | {'Molecular Weight': 735.97, 'LogP': 3.32, 'Molecular Refractivity': 204.21, 'TPSA': 181.6, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 9, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'} | [{'Molecular Weight': 1025.18, 'LogP': -0.44, 'Molecular Refractivity': 271.42, 'TPSA': 376.47, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 17, 'Chiral Centers': 7, 'Heavy Atoms': 74, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_... | [{'Molecular Weight': 1093.46, 'LogP': 4.71, 'Molecular Refractivity': 297.7, 'TPSA': 235.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 12, 'Chiral Centers': 11, 'Heavy Atoms': 78, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 1186.42, 'LogP'... |
C[N+](C)(C)C[C@H](O)CC(=O)[O-] | 1 | {'Molecular Weight': 161.2, 'LogP': -1.81, 'Molecular Refractivity': 38.53, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']} | [{'Molecular Weight': 290.4, 'LogP': 0.27, 'Molecular Refractivity': 76.95, 'TPSA': 52.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 2, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 306... | [{'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', 'sulph... |
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1 | 1 | {'Molecular Weight': 381.91, 'LogP': 4.3, 'Molecular Refractivity': 110.65, 'TPSA': 38.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'} | [{'Molecular Weight': 333.36, 'LogP': 1.61, 'Molecular Refractivity': 90.51, 'TPSA': 65.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 273.34, 'LogP': 2.29... | [{'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': 36... |
COc1cccc(-c2cc(C(=O)Nc3cc4ccc(OC5CN(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1 | 0 | {'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': 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': 60... | [{'Molecular Weight': 584.68, 'LogP': 3.95, 'Molecular Refractivity': 165.88, 'TPSA': 143.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 680.8, 'LogP': 7.6... |
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