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 Weight': 1422.72, 'LogP': -1.68, 'Molecular Refractivity': 369.3, 'TPSA': 530.87, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 31, 'Chiral Centers': 15, 'Heavy Atoms': 100, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 994.21, 'LogP': -3.04, 'Molecular Refractivity': 252.61, 'TPSA': 365.67, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 18, 'Chiral Centers': 9, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}, {'Molecular Weight': 988.18, 'LogP': -2.5, 'Molecular Refractivity': 252.93, 'TPSA': 362.51, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 18, 'Chiral Centers': 8, 'Heavy Atoms': 69, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 1620.69, 'LogP': -5.62, 'Molecular Refractivity': 400.26, 'TPSA': 702.02, 'Hydrogen Bond_Donors': 22, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 35, 'Chiral Centers': 13, 'Heavy Atoms': 115, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'aniline']}]
|
[{'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_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': 985.19, 'LogP': -5.56, 'Molecular Refractivity': 242.6, 'TPSA': 418.21, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 17, 'Chiral Centers': 9, 'Heavy Atoms': 66, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}, {'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': 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']}]
|
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': 298.3, 'LogP': 2.75, 'Molecular Refractivity': 83.25, 'TPSA': 106.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2']}, {'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': 463.5, 'LogP': 5.91, 'Molecular Refractivity': 122.48, 'TPSA': 78.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 3.77, 'Molecular Refractivity': 109.2, 'TPSA': 81.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 337.38, 'LogP': 3.43, 'Molecular Refractivity': 95.82, 'TPSA': 73.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.97, 'LogP': 5.58, 'Molecular Refractivity': 126.31, 'TPSA': 90.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 348.79, 'LogP': 4.59, 'Molecular Refractivity': 98.5, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
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': 4.27, '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': 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': 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': 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': 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, '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': 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': 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': 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'}]
|
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)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)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_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': 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': 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': 4117.79, 'LogP': -15.24, 'Molecular Refractivity': 1046.1, 'TPSA': 1752.65, 'Hydrogen Bond_Donors': 60, 'Hydrogen_Bond Acceptors': 57, 'Rotatable Bonds': 144, 'Chiral Centers': 34, 'Heavy Atoms': 289, 'Formal Charge': 0, 'Total Rings': 6, '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': 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', 'imine_2']}, {'Molecular Weight': 1905.2, 'LogP': -4.33, 'Molecular Refractivity': 490.89, 'TPSA': 732.63, 'Hydrogen Bond_Donors': 28, 'Hydrogen_Bond Acceptors': 26, 'Rotatable Bonds': 27, 'Chiral Centers': 15, 'Heavy Atoms': 134, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'thiol_2']}, {'Molecular Weight': 2158.59, 'LogP': -3.74, 'Molecular Refractivity': 577.04, 'TPSA': 716.95, 'Hydrogen Bond_Donors': 22, 'Hydrogen_Bond Acceptors': 26, 'Rotatable Bonds': 62, 'Chiral Centers': 12, 'Heavy Atoms': 156, 'Formal Charge': 0, 'Total Rings': 10, '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']}]
|
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_2']}, {'Molecular Weight': 1209.42, 'LogP': -1.23, 'Molecular Refractivity': 319.35, 'TPSA': 429.04, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 87, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1239.45, 'LogP': -1.46, 'Molecular Refractivity': 325.6, 'TPSA': 438.27, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 89, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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': 1323.53, 'LogP': -0.79, 'Molecular Refractivity': 351.37, 'TPSA': 446.86, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 34, 'Chiral Centers': 9, 'Heavy Atoms': 96, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
[{'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': -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_2']}, {'Molecular Weight': 1058.64, 'LogP': -0.59, 'Molecular Refractivity': 278.75, 'TPSA': 384.76, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 17, 'Chiral Centers': 7, 'Heavy Atoms': 75, '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': 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']}]
|
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': 306.39, 'LogP': -14.24, 'Molecular Refractivity': 29.2, 'TPSA': 140.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 118.16, 'LogP': -0.22, 'Molecular Refractivity': 30.54, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 498.43, 'LogP': -11.65, 'Molecular Refractivity': 75.67, 'TPSA': 281.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 204.11, 'LogP': -4.11, 'Molecular Refractivity': 37.8, 'TPSA': 120.39, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 13, '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': 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': 538.77, 'LogP': 7.51, 'Molecular Refractivity': 150.39, 'TPSA': 74.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 27, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor', 'quaternary_nitrogen_2']}, {'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']}]
|
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 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': 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': 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': 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': 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': 363.46, 'LogP': 3.63, 'Molecular Refractivity': 108.72, 'TPSA': 55.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 395.43, 'LogP': 3.49, 'Molecular Refractivity': 108.77, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, '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': 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'}]
|
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': 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': 570.65, 'LogP': 3.48, 'Molecular Refractivity': 150.73, 'TPSA': 141.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 1085.16, 'LogP': -0.25, 'Molecular Refractivity': 258.58, 'TPSA': 358.2, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 15, 'Chiral Centers': 25, 'Heavy Atoms': 76, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 638.82, 'LogP': 3.45, 'Molecular Refractivity': 183.64, 'TPSA': 120.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 7.64, 'Molecular Refractivity': 195.56, 'TPSA': 122.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 14, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 614.74, 'LogP': 5.38, 'Molecular Refractivity': 174.87, 'TPSA': 105.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}, {'Molecular Weight': 642.69, 'LogP': 6.71, 'Molecular Refractivity': 182.83, 'TPSA': 142.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}]
|
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