smiles
string | label
int64 | molecular_features
string | most_similar_approved
string | most_similar_unapproved
string |
|---|---|---|---|---|
Cc1ccc(N2CCN(c3ccc4nnc(C)n4n3)CC2)c(C)c1
| 0 |
{'Molecular Weight': 322.42, 'LogP': 2.38, 'Molecular Refractivity': 95.86, 'TPSA': 49.56, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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': 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': 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': 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': 281.38, 'LogP': 4.57, 'Molecular Refractivity': 84.54, 'TPSA': 37.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 352.43, 'LogP': 3.08, 'Molecular Refractivity': 103.51, 'TPSA': 64.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'Michael_acceptor_1']}, {'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'}, {'Molecular Weight': 274.32, 'LogP': 1.65, 'Molecular Refractivity': 71.98, 'TPSA': 64.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Oc1ccc(CCCCNC[C@H](O)c2ccc(O)c(O)c2)cc1
| 1 |
{'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': 169.18, 'LogP': 0.09, 'Molecular Refractivity': 43.79, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 153.18, 'LogP': 0.6, 'Molecular Refractivity': 42.53, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'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': 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': 316.4, 'LogP': 3.51, 'Molecular Refractivity': 89.76, 'TPSA': 80.92, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'Aliphatic_long_chain', 'catechol']}, {'Molecular Weight': 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': 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': 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': 381.38, 'LogP': 3.86, 'Molecular Refractivity': 102.7, 'TPSA': 100.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CC(=O)NS(=O)(=O)c1ccc(N)cc1
| 1 |
{'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': 214.25, 'LogP': -0.56, 'Molecular Refractivity': 53.09, 'TPSA': 122.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'imine_1', 'imine_2']}, {'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': 309.35, 'LogP': 1.62, 'Molecular Refractivity': 77.18, 'TPSA': 106.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'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': 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': 263.32, 'LogP': 1.14, 'Molecular Refractivity': 69.12, 'TPSA': 85.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 307.33, 'LogP': 1.65, 'Molecular Refractivity': 74.14, 'TPSA': 92.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 315.42, 'LogP': 0.6, 'Molecular Refractivity': 76.71, 'TPSA': 71.52, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 223.64, 'LogP': 0.87, 'Molecular Refractivity': 47.34, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'catechol', 'Sulfonic_acid_2']}, {'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']}]
|
Cc1cc(OP(=O)(O)O)c2ccccc2c1OP(=O)(O)O
| 1 |
{'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': 206.03, 'LogP': -0.99, 'Molecular Refractivity': 34.71, 'TPSA': 135.29, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 97.99, 'LogP': -0.93, 'Molecular Refractivity': 14.26, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 235.07, 'LogP': -1.66, 'Molecular Refractivity': 42.71, 'TPSA': 161.31, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 114.15, 'LogP': -0.32, 'Molecular Refractivity': 20.77, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.61, 'LogP': 2.07, 'Molecular Refractivity': 65.19, 'TPSA': 115.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}]
|
[{'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': 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']}, {'Molecular Weight': 227.22, 'LogP': 0.38, 'Molecular Refractivity': 53.28, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 290.11, 'LogP': 1.22, 'Molecular Refractivity': 73.94, 'TPSA': 95.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['heavy_metal']}, {'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']}]
|
CN(C)c1c(-c2nc3ccccc3[nH]2)c(=O)[nH]c2ccccc12
| 0 |
{'Molecular Weight': 304.35, 'LogP': 3.14, 'Molecular Refractivity': 93.98, 'TPSA': 64.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 374.45, 'LogP': 3.39, 'Molecular Refractivity': 107.8, 'TPSA': 96.84, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 28, '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': 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': 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': 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': 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': 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': 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': 387.82, 'LogP': 4.04, 'Molecular Refractivity': 104.08, 'TPSA': 77.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 390.44, 'LogP': 6.25, 'Molecular Refractivity': 117.92, 'TPSA': 54.98, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1
| 1 |
{'Molecular Weight': 484.66, 'LogP': 4.67, 'Molecular Refractivity': 130.52, 'TPSA': 55.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 1, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}
|
[{'Molecular Weight': 392.52, 'LogP': 2.35, 'Molecular Refractivity': 99.1, 'TPSA': 59.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_2', 'Three-membered_heterocycle']}, {'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': 352.45, 'LogP': 2.7, 'Molecular Refractivity': 99.27, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 392.52, 'LogP': 3.77, 'Molecular Refractivity': 111.04, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 597.6, 'LogP': 5.89, 'Molecular Refractivity': 145.28, 'TPSA': 105.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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'}, {'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': 431.54, 'LogP': 5.34, 'Molecular Refractivity': 126.47, 'TPSA': 81.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 584.07, 'LogP': 6.4, 'Molecular Refractivity': 161.55, 'TPSA': 101.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 1, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}]
|
c1ccc(-c2cc3c(N4CCCCC4)ncnc3s2)cc1
| 0 |
{'Molecular Weight': 295.41, 'LogP': 4.35, 'Molecular Refractivity': 88.92, 'TPSA': 29.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, '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': 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': 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': 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': 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': 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': 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'}, {'Molecular Weight': 399.93, 'LogP': 5.26, 'Molecular Refractivity': 108.06, 'TPSA': 47.78, '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': 261.35, 'LogP': 5.12, 'Molecular Refractivity': 82.56, 'TPSA': 12.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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'}]
|
CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
| 1 |
{'Molecular Weight': 372.55, 'LogP': 3.81, 'Molecular Refractivity': 106.84, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 7, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 327.47, 'LogP': 4.14, 'Molecular Refractivity': 94.71, 'TPSA': 52.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'oxime_1', 'Oxygen-nitrogen_single_bond', 'triple_bond']}, {'Molecular Weight': 336.45, 'LogP': 3.33, 'Molecular Refractivity': 89.07, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 408.58, 'LogP': 3.45, 'Molecular Refractivity': 110.04, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 11, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.58, 'LogP': 4.48, 'Molecular Refractivity': 108.65, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.5, 'LogP': 4.6, 'Molecular Refractivity': 91.9, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'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': 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': 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']}, {'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': 514.69, 'LogP': 7.57, 'Molecular Refractivity': 145.97, 'TPSA': 66.14, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}]
|
O=C1CCCC/C1=C\c1ccc(Br)cc1
| 0 |
{'Molecular Weight': 265.15, 'LogP': 3.98, 'Molecular Refractivity': 65.59, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}
|
[{'Molecular Weight': 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': 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': 371.52, 'LogP': 6.0, 'Molecular Refractivity': 119.58, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 278.44, 'LogP': 5.66, 'Molecular Refractivity': 86.9, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 412.66, 'LogP': 6.61, 'Molecular Refractivity': 127.03, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}]
|
[{'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'}, {'Molecular Weight': 377.48, 'LogP': 4.47, 'Molecular Refractivity': 113.68, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_one_ene_A(57)', 'Michael_acceptor_1']}, {'Molecular Weight': 237.3, 'LogP': 3.45, 'Molecular Refractivity': 72.47, 'TPSA': 29.96, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 297.21, 'LogP': 5.26, 'Molecular Refractivity': 78.88, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 292.33, 'LogP': 3.28, 'Molecular Refractivity': 75.61, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccn1
| 0 |
{'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': 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': 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': 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': 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': 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': 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']}, {'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': 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': 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': 351.48, 'LogP': 3.04, 'Molecular Refractivity': 102.37, 'TPSA': 53.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C([O-])[O-].[Mg+2]
| 1 |
{'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': 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': 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': 100.11, 'LogP': -4.11, 'Molecular Refractivity': 8.02, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 169.87, 'LogP': -0.24, 'Molecular Refractivity': 10.36, 'TPSA': 66.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 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': 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': 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': 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': 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'}]
|
COCc1cc(=O)n2c(n1)N(CCc1ccccc1)CC2
| 0 |
{'Molecular Weight': 285.35, 'LogP': 1.45, 'Molecular Refractivity': 81.57, 'TPSA': 47.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, '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': 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': 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': 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': 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': 350.81, 'LogP': 4.07, 'Molecular Refractivity': 96.87, 'TPSA': 52.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, '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': 280.28, 'LogP': 1.52, 'Molecular Refractivity': 68.51, 'TPSA': 59.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 324.43, 'LogP': 3.09, 'Molecular Refractivity': 97.34, 'TPSA': 62.97, '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': ['Aliphatic_long_chain']}, {'Molecular Weight': 376.42, 'LogP': 2.34, 'Molecular Refractivity': 107.73, 'TPSA': 81.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 1 |
{'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': 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': 378.41, 'LogP': 0.49, 'Molecular Refractivity': 92.48, 'TPSA': 124.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 384.44, 'LogP': 0.55, 'Molecular Refractivity': 90.35, 'TPSA': 124.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 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': 550.62, 'LogP': -3.9, 'Molecular Refractivity': 130.73, 'TPSA': 278.92, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}, {'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': 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': 457.45, 'LogP': 0.4, 'Molecular Refractivity': 120.16, 'TPSA': 211.89, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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']}]
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 1 |
{'Molecular Weight': 234.34, 'LogP': 2.58, 'Molecular Refractivity': 72.33, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 276.42, 'LogP': 3.75, 'Molecular Refractivity': 86.16, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 288.44, 'LogP': 3.9, 'Molecular Refractivity': 88.67, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 191.27, 'LogP': 2.48, 'Molecular Refractivity': 58.43, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 398.48, 'LogP': 3.33, 'Molecular Refractivity': 113.29, 'TPSA': 77.23, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 264.49, 'LogP': 2.97, 'Molecular Refractivity': 78.63, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Thiocarbonyl_group']}]
|
[{'Molecular Weight': 356.45, 'LogP': 3.21, 'Molecular Refractivity': 99.52, 'TPSA': 68.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.46, 'LogP': 3.66, 'Molecular Refractivity': 115.46, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.6, 'LogP': 6.12, 'Molecular Refractivity': 142.07, 'TPSA': 70.23, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 220.23, 'LogP': 2.27, 'Molecular Refractivity': 63.14, 'TPSA': 53.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 432.4, 'LogP': 2.9, 'Molecular Refractivity': 108.33, 'TPSA': 84.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
N=C(N)NCCc1ccccc1
| 0 |
{'Molecular Weight': 163.22, 'LogP': 0.71, 'Molecular Refractivity': 50.06, 'TPSA': 61.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}
|
[{'Molecular Weight': 175.23, 'LogP': 0.94, 'Molecular Refractivity': 52.47, 'TPSA': 53.11, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 185.28, 'LogP': 0.57, 'Molecular Refractivity': 54.92, 'TPSA': 97.78, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 578.38, 'LogP': 5.02, 'Molecular Refractivity': 156.3, 'TPSA': 167.58, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 198.31, 'LogP': 0.74, 'Molecular Refractivity': 59.44, 'TPSA': 65.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 231.09, 'LogP': 1.81, 'Molecular Refractivity': 59.11, 'TPSA': 74.26, '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': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 343.23, 'LogP': 3.35, 'Molecular Refractivity': 91.2, 'TPSA': 74.26, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 198.27, 'LogP': 0.77, 'Molecular Refractivity': 55.33, 'TPSA': 77.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'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': 515.62, 'LogP': 3.56, 'Molecular Refractivity': 143.75, 'TPSA': 130.82, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 473.58, 'LogP': 2.59, 'Molecular Refractivity': 135.76, 'TPSA': 140.33, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
O=Cc1cccc(OCc2ccc(F)cc2)c1
| 0 |
{'Molecular Weight': 230.24, 'LogP': 3.22, 'Molecular Refractivity': 62.56, 'TPSA': 26.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde']}
|
[{'Molecular Weight': 352.74, 'LogP': 4.09, 'Molecular Refractivity': 86.81, 'TPSA': 32.67, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 250.2, 'LogP': 3.04, 'Molecular Refractivity': 60.42, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 275.42, 'LogP': 4.22, 'Molecular Refractivity': 81.69, 'TPSA': 21.26, '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': 390.44, 'LogP': 6.25, 'Molecular Refractivity': 117.92, 'TPSA': 54.98, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 370.45, 'LogP': 3.29, 'Molecular Refractivity': 103.91, 'TPSA': 75.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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'}]
|
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
| 1 |
{'Molecular Weight': 720.96, 'LogP': 5.91, 'Molecular Refractivity': 196.9, 'TPSA': 145.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 17, 'Chiral Centers': 4, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'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': 719.92, 'LogP': 2.58, 'Molecular Refractivity': 198.16, 'TPSA': 158.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 20, 'Chiral Centers': 5, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Three-membered_heterocycle']}, {'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': 1019.26, 'LogP': -0.81, 'Molecular Refractivity': 272.05, 'TPSA': 332.22, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 17, 'Chiral Centers': 10, 'Heavy Atoms': 71, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'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': 609.62, 'LogP': 4.29, 'Molecular Refractivity': 157.89, 'TPSA': 179.67, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'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']}, {'Molecular Weight': 583.76, 'LogP': 2.64, 'Molecular Refractivity': 157.03, 'TPSA': 146.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 15, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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']}]
|
N#C[C@@H](C(=O)COC1CCCC1)c1ccccn1
| 0 |
{'Molecular Weight': 244.29, 'LogP': 2.22, 'Molecular Refractivity': 65.81, 'TPSA': 62.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 378.43, 'LogP': 2.99, 'Molecular Refractivity': 105.21, 'TPSA': 110.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 252.35, 'LogP': 0.6, 'Molecular Refractivity': 69.6, 'TPSA': 88.89, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imidazole_B(2)', 'Aliphatic_long_chain', 'cyanate_/aminonitrile_/thiocyanate', 'enamine', 'imine_1', 'imine_2']}, {'Molecular Weight': 267.68, 'LogP': 1.16, 'Molecular Refractivity': 62.68, 'TPSA': 95.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.5, 'LogP': 4.01, 'Molecular Refractivity': 105.03, 'TPSA': 50.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 257.38, 'LogP': 2.0, 'Molecular Refractivity': 65.77, 'TPSA': 54.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 211.29, 'LogP': 2.08, 'Molecular Refractivity': 56.68, 'TPSA': 45.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 228.32, 'LogP': 3.46, 'Molecular Refractivity': 63.99, 'TPSA': 47.58, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.54, 'LogP': 0.51, 'Molecular Refractivity': 112.17, 'TPSA': 105.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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']}]
|
CCN(CCC#N)c1ccccc1
| 0 |
{'Molecular Weight': 174.25, 'LogP': 2.43, 'Molecular Refractivity': 54.56, 'TPSA': 27.03, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 255.36, 'LogP': 3.72, 'Molecular Refractivity': 79.53, 'TPSA': 21.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.5, 'LogP': 4.01, 'Molecular Refractivity': 105.03, 'TPSA': 50.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 255.37, 'LogP': 2.65, 'Molecular Refractivity': 80.28, 'TPSA': 19.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 161.66, 'LogP': 2.23, 'Molecular Refractivity': 41.28, 'TPSA': 12.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 361.49, 'LogP': 5.77, 'Molecular Refractivity': 108.78, 'TPSA': 50.09, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['conjugated_nitrile_group', 'Michael_acceptor_1']}]
|
[{'Molecular Weight': 303.38, 'LogP': 2.1, 'Molecular Refractivity': 84.34, 'TPSA': 75.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 228.32, 'LogP': 3.46, 'Molecular Refractivity': 63.99, 'TPSA': 47.58, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 245.67, 'LogP': 2.04, 'Molecular Refractivity': 64.69, 'TPSA': 95.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 244.29, 'LogP': 2.22, 'Molecular Refractivity': 65.81, 'TPSA': 62.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 251.38, 'LogP': 1.68, 'Molecular Refractivity': 77.23, 'TPSA': 44.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
COCCN(C(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
| 0 |
{'Molecular Weight': 505.55, 'LogP': 3.42, 'Molecular Refractivity': 141.26, 'TPSA': 123.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, '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': 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': 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': 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': 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': 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': 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': 380.45, 'LogP': 4.96, 'Molecular Refractivity': 114.51, 'TPSA': 59.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, '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': 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'}]
|
CCn1c2ccc(CC(C)C(F)(F)F)cc2c2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
| 0 |
{'Molecular Weight': 530.61, 'LogP': 6.28, 'Molecular Refractivity': 139.38, 'TPSA': 68.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 493.59, 'LogP': 4.02, 'Molecular Refractivity': 139.32, 'TPSA': 110.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 602.68, 'LogP': 7.33, 'Molecular Refractivity': 152.29, 'TPSA': 105.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 475.91, 'LogP': 4.74, 'Molecular Refractivity': 126.8, 'TPSA': 102.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 592.7, 'LogP': 4.44, 'Molecular Refractivity': 161.61, 'TPSA': 125.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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'}, {'Molecular Weight': 571.69, 'LogP': 7.6, 'Molecular Refractivity': 156.27, 'TPSA': 56.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.95, 'LogP': 4.33, 'Molecular Refractivity': 116.24, 'TPSA': 68.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CNc1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1
| 0 |
{'Molecular Weight': 342.43, 'LogP': 3.57, 'Molecular Refractivity': 95.97, 'TPSA': 84.85, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 403.21, 'LogP': 5.03, 'Molecular Refractivity': 93.5, 'TPSA': 60.45, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 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': 452.36, 'LogP': 5.34, 'Molecular Refractivity': 119.76, 'TPSA': 64.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'alkyl_halide']}, {'Molecular Weight': 364.84, 'LogP': 4.94, 'Molecular Refractivity': 106.0, 'TPSA': 59.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 460.42, 'LogP': 3.14, 'Molecular Refractivity': 112.7, 'TPSA': 101.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 469.33, 'LogP': 5.74, 'Molecular Refractivity': 125.63, 'TPSA': 94.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 323.38, 'LogP': 3.61, 'Molecular Refractivity': 90.9, 'TPSA': 89.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}]
|
COc1cc(F)c(-n2c(=O)[nH]c3csc(C(=O)O)c3c2=O)cc1OCc1c(OC)ccc(F)c1F
| 1 |
{'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': 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': 631.6, 'LogP': 5.54, 'Molecular Refractivity': 156.2, 'TPSA': 102.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 401.44, 'LogP': 2.37, 'Molecular Refractivity': 106.68, 'TPSA': 83.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 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': 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': 263.21, 'LogP': 2.08, 'Molecular Refractivity': 62.99, 'TPSA': 86.72, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroquinone']}, {'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': 749.35, 'LogP': 8.78, 'Molecular Refractivity': 210.32, 'TPSA': 95.34, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
| 1 |
{'Molecular Weight': 473.38, 'LogP': 4.29, 'Molecular Refractivity': 105.37, 'TPSA': 108.74, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 441.48, 'LogP': 3.84, 'Molecular Refractivity': 107.1, 'TPSA': 101.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 443.31, 'LogP': 3.39, 'Molecular Refractivity': 94.59, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 614.41, 'LogP': 4.37, 'Molecular Refractivity': 125.53, 'TPSA': 129.91, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'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': 519.57, 'LogP': 5.36, 'Molecular Refractivity': 128.81, 'TPSA': 110.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 493.43, 'LogP': 5.33, 'Molecular Refractivity': 107.51, 'TPSA': 88.51, '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': 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': 406.43, 'LogP': 4.87, 'Molecular Refractivity': 100.19, 'TPSA': 58.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 395.39, 'LogP': 2.75, 'Molecular Refractivity': 97.82, 'TPSA': 100.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 469.41, 'LogP': 5.59, 'Molecular Refractivity': 108.85, 'TPSA': 88.1, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Perfluorinated_chain']}]
|
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)O
| 0 |
{'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': 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': 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': 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': 1431.06, 'LogP': -0.51, 'Molecular Refractivity': 377.73, 'TPSA': 495.67, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 102, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_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': 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': 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': 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': 1505.74, 'LogP': -4.66, 'Molecular Refractivity': 389.48, 'TPSA': 641.51, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 46, 'Chiral Centers': 12, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1569.82, 'LogP': -3.07, 'Molecular Refractivity': 415.35, 'TPSA': 615.01, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 112, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
| 1 |
{'Molecular Weight': 308.77, 'LogP': 3.58, 'Molecular Refractivity': 86.89, 'TPSA': 43.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 325.77, 'LogP': 4.32, 'Molecular Refractivity': 89.05, 'TPSA': 30.18, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 294.75, 'LogP': 3.27, 'Molecular Refractivity': 82.15, 'TPSA': 43.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.44, 'LogP': 3.44, 'Molecular Refractivity': 94.05, 'TPSA': 30.87, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.83, 'LogP': 3.78, 'Molecular Refractivity': 89.07, 'TPSA': 32.67, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 200.28, 'LogP': 2.11, 'Molecular Refractivity': 62.43, 'TPSA': 24.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 335.36, 'LogP': 3.16, 'Molecular Refractivity': 93.0, 'TPSA': 65.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 308.77, 'LogP': 4.59, 'Molecular Refractivity': 89.96, 'TPSA': 42.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 306.15, 'LogP': 3.4, 'Molecular Refractivity': 79.89, 'TPSA': 47.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 346.88, 'LogP': 4.6, 'Molecular Refractivity': 95.07, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.33, 'LogP': 3.22, 'Molecular Refractivity': 83.18, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)']}]
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC
| 1 |
{'Molecular Weight': 312.45, 'LogP': 3.88, 'Molecular Refractivity': 90.49, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}
|
[{'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': 308.42, 'LogP': 3.72, 'Molecular Refractivity': 90.44, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 402.53, 'LogP': 3.77, 'Molecular Refractivity': 107.92, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 344.5, 'LogP': 4.84, 'Molecular Refractivity': 96.88, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 310.48, 'LogP': 4.87, 'Molecular Refractivity': 94.63, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}]
|
[{'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': 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': 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': 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']}, {'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(C)(C)CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
| 0 |
{'Molecular Weight': 359.47, 'LogP': 4.73, 'Molecular Refractivity': 109.02, 'TPSA': 39.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['indol_3yl_alk(461)', 'dyes5A(27)']}
|
[{'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': 284.43, 'LogP': 4.24, 'Molecular Refractivity': 87.16, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het_thio_666_A(13)']}, {'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': 296.44, 'LogP': 4.24, 'Molecular Refractivity': 89.62, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['het_thio_666_A(13)']}, {'Molecular Weight': 660.73, 'LogP': 8.68, 'Molecular Refractivity': 184.9, 'TPSA': 62.32, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 19, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 432.59, 'LogP': 5.17, 'Molecular Refractivity': 125.76, 'TPSA': 34.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['pyrrole_A(118)']}, {'Molecular Weight': 540.65, 'LogP': 5.56, 'Molecular Refractivity': 150.22, 'TPSA': 77.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 353.43, 'LogP': 4.45, 'Molecular Refractivity': 106.76, 'TPSA': 46.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 470.57, 'LogP': 4.28, 'Molecular Refractivity': 136.01, 'TPSA': 77.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2C
| 0 |
{'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': 421.45, 'LogP': 1.85, 'Molecular Refractivity': 113.58, 'TPSA': 104.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['mannich_A(296)']}, {'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': 442.45, 'LogP': 1.9, 'Molecular Refractivity': 106.05, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 462.54, 'LogP': 2.2, 'Molecular Refractivity': 115.89, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.43, 'LogP': 2.6, 'Molecular Refractivity': 89.79, 'TPSA': 100.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}]
|
[{'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': 611.65, 'LogP': 3.82, 'Molecular Refractivity': 163.06, 'TPSA': 137.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups']}, {'Molecular Weight': 380.38, 'LogP': 2.61, 'Molecular Refractivity': 99.1, 'TPSA': 81.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 495.49, 'LogP': 3.27, 'Molecular Refractivity': 133.98, 'TPSA': 120.08, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['imine_1', 'oxime_2', 'Oxygen-nitrogen_single_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']}]
|
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1
| 1 |
{'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': 498.57, 'LogP': 2.61, 'Molecular Refractivity': 138.69, 'TPSA': 106.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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': 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': 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': 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': 520.64, 'LogP': 6.23, 'Molecular Refractivity': 156.86, 'TPSA': 104.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 448.91, 'LogP': 3.33, 'Molecular Refractivity': 121.86, 'TPSA': 118.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
COc1c2c3c4c(c(OC)c(=O)c5c(O)cc(OC)c(c6c(OC)cc(O)c(c1=O)c63)c54)C(C(C)=O)=C(C)C2
| 0 |
{'Molecular Weight': 528.51, 'LogP': 4.26, 'Molecular Refractivity': 147.89, 'TPSA': 128.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2', 'Polycyclic_aromatic_hydrocarbon_3']}
|
[{'Molecular Weight': 352.77, 'LogP': 2.81, 'Molecular Refractivity': 86.13, 'TPSA': 71.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 369.42, 'LogP': 1.99, 'Molecular Refractivity': 96.77, 'TPSA': 65.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'phenol_ester']}, {'Molecular Weight': 320.34, 'LogP': 2.73, 'Molecular Refractivity': 82.85, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 487.51, 'LogP': 0.11, 'Molecular Refractivity': 122.15, 'TPSA': 173.86, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_4', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 586.69, 'LogP': 4.09, 'Molecular Refractivity': 159.95, 'TPSA': 114.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 946.82, 'LogP': 2.69, 'Molecular Refractivity': 229.88, 'TPSA': 352.24, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 22, 'Rotatable Bonds': 9, 'Chiral Centers': 10, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 338.36, 'LogP': 3.74, 'Molecular Refractivity': 93.23, 'TPSA': 83.83, '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': ['beta-keto/anhydride']}, {'Molecular Weight': 398.41, 'LogP': 2.54, 'Molecular Refractivity': 104.7, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, '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': 512.6, 'LogP': 3.35, 'Molecular Refractivity': 135.35, 'TPSA': 127.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}]
|
N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
| 1 |
{'Molecular Weight': 354.45, 'LogP': 3.27, 'Molecular Refractivity': 104.37, 'TPSA': 118.2, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 340.43, 'LogP': 2.88, 'Molecular Refractivity': 99.76, 'TPSA': 118.2, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 280.33, 'LogP': 2.13, 'Molecular Refractivity': 85.51, 'TPSA': 119.97, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2', 'stilbene']}, {'Molecular Weight': 405.97, 'LogP': 6.22, 'Molecular Refractivity': 124.63, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}, {'Molecular Weight': 185.28, 'LogP': 0.57, 'Molecular Refractivity': 54.92, 'TPSA': 97.78, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 200.28, 'LogP': 2.11, 'Molecular Refractivity': 62.43, 'TPSA': 24.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'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': 355.36, 'LogP': -1.04, 'Molecular Refractivity': 87.5, 'TPSA': 214.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'imine_1', 'imine_2', 'nitro_group', 'N-nitroso', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_3']}, {'Molecular Weight': 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': 293.28, 'LogP': -0.12, 'Molecular Refractivity': 76.28, 'TPSA': 152.88, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_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']}]
|
O.O.O.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].[K+].[Na+]
| 1 |
{'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': 414.6, 'LogP': -10.04, 'Molecular Refractivity': 77.99, 'TPSA': 282.56, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 27, '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': 281.98, 'LogP': -17.54, 'Molecular Refractivity': 43.66, 'TPSA': 266.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 20, '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': 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': 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': 294.3, 'LogP': -1.75, 'Molecular Refractivity': 65.18, 'TPSA': 94.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 971.34, 'LogP': -1.75, 'Molecular Refractivity': 182.53, 'TPSA': 492.04, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 26, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 509.99, 'LogP': -2.85, 'Molecular Refractivity': 99.94, 'TPSA': 253.37, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['heavy_metal', 'phosphor']}]
|
CCOC(=O)c1ccc(N)cc1
| 1 |
{'Molecular Weight': 165.19, 'LogP': 1.45, 'Molecular Refractivity': 46.81, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}
|
[{'Molecular Weight': 236.31, 'LogP': 1.77, 'Molecular Refractivity': 68.92, 'TPSA': 55.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 137.14, 'LogP': 0.97, 'Molecular Refractivity': 37.81, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'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': 340.43, 'LogP': 2.88, 'Molecular Refractivity': 99.76, 'TPSA': 118.2, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 152.15, 'LogP': 1.18, 'Molecular Refractivity': 39.45, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 193.25, 'LogP': 2.22, 'Molecular Refractivity': 56.02, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 321.42, 'LogP': 2.4, 'Molecular Refractivity': 89.97, 'TPSA': 93.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring']}, {'Molecular Weight': 220.06, 'LogP': 2.36, 'Molecular Refractivity': 52.21, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 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'}, {'Molecular Weight': 528.64, 'LogP': 4.93, 'Molecular Refractivity': 142.05, 'TPSA': 111.52, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
| 1 |
{'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': 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': 435.53, 'LogP': 4.16, 'Molecular Refractivity': 121.39, 'TPSA': 112.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 422.92, 'LogP': 4.27, 'Molecular Refractivity': 115.92, 'TPSA': 92.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 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': 353.43, 'LogP': 4.45, 'Molecular Refractivity': 106.76, 'TPSA': 46.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 485.73, 'LogP': 3.75, 'Molecular Refractivity': 117.09, 'TPSA': 105.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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']}]
|
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
| 1 |
{'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': 668.54, 'LogP': 1.1, 'Molecular Refractivity': 149.35, 'TPSA': 207.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['phosphor']}, {'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': 386.44, 'LogP': 1.0, 'Molecular Refractivity': 101.51, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 436.89, 'LogP': 1.36, 'Molecular Refractivity': 108.42, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 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'}, {'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': 582.6, 'LogP': -0.14, 'Molecular Refractivity': 141.75, 'TPSA': 196.99, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 476.48, 'LogP': 1.7, 'Molecular Refractivity': 117.04, 'TPSA': 114.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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'}]
|
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O
| 1 |
{'Molecular Weight': 354.45, 'LogP': 4.61, 'Molecular Refractivity': 100.99, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain', 'chinone_1']}
|
[{'Molecular Weight': 338.44, 'LogP': 3.46, 'Molecular Refractivity': 92.4, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain', 'chinone_1']}, {'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': 472.45, 'LogP': 2.01, 'Molecular Refractivity': 110.85, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 392.47, 'LogP': 1.9, 'Molecular Refractivity': 99.94, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 494.58, 'LogP': 3.44, 'Molecular Refractivity': 123.55, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 9, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 424.34, 'LogP': 3.57, 'Molecular Refractivity': 103.16, 'TPSA': 75.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'alkyl_halide']}, {'Molecular Weight': 400.84, 'LogP': 2.21, 'Molecular Refractivity': 93.96, 'TPSA': 95.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 483.59, 'LogP': 4.5, 'Molecular Refractivity': 126.98, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride']}]
|
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
| 1 |
{'Molecular Weight': 1287.92, 'LogP': 6.13, 'Molecular Refractivity': 212.87, 'TPSA': 169.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 19, 'Chiral Centers': 0, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'iodine']}
|
[{'Molecular Weight': 1139.76, 'LogP': 6.85, 'Molecular Refractivity': 178.83, 'TPSA': 132.8, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', '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': 1550.19, 'LogP': -1.59, 'Molecular Refractivity': 272.95, 'TPSA': 339.09, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 22, 'Chiral Centers': 0, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 791.12, 'LogP': -0.41, 'Molecular Refractivity': 140.58, 'TPSA': 168.66, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 613.96, 'LogP': 3.16, 'Molecular Refractivity': 103.83, 'TPSA': 83.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'iodine']}]
|
[{'Molecular Weight': 886.0, 'LogP': 0.93, 'Molecular Refractivity': 224.06, 'TPSA': 306.2, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 30, 'Chiral Centers': 6, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond', 'phosphor']}, {'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': 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': 620.42, 'LogP': 3.15, 'Molecular Refractivity': 146.72, 'TPSA': 158.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 5, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'phosphor']}, {'Molecular Weight': 757.94, 'LogP': 5.66, 'Molecular Refractivity': 218.96, 'TPSA': 144.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CN(Cc1ccccc1)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
| 0 |
{'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': 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': 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': 1227.4, 'LogP': -6.98, 'Molecular Refractivity': 307.55, 'TPSA': 512.85, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 25, 'Chiral Centers': 8, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'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': 1569.82, 'LogP': -3.07, 'Molecular Refractivity': 415.35, 'TPSA': 615.01, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 112, 'Formal Charge': 0, 'Total Rings': 6, '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': 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': 1530.75, 'LogP': -6.79, 'Molecular Refractivity': 388.37, 'TPSA': 683.11, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 50, 'Chiral Centers': 14, 'Heavy Atoms': 108, 'Formal Charge': 0, 'Total Rings': 1, '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']}]
|
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
| 1 |
{'Molecular Weight': 287.36, 'LogP': 3.38, 'Molecular Refractivity': 81.55, 'TPSA': 62.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 273.72, 'LogP': 4.16, 'Molecular Refractivity': 76.87, 'TPSA': 53.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 276.38, 'LogP': 1.96, 'Molecular Refractivity': 78.31, 'TPSA': 45.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, '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': 586.69, 'LogP': 4.09, 'Molecular Refractivity': 159.95, 'TPSA': 114.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 688.61, 'LogP': 5.74, 'Molecular Refractivity': 161.2, 'TPSA': 106.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor', 'quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 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': 393.46, 'LogP': 3.03, 'Molecular Refractivity': 110.01, 'TPSA': 44.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'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': 251.24, 'LogP': 1.37, 'Molecular Refractivity': 62.94, 'TPSA': 88.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 418.28, 'LogP': 5.45, 'Molecular Refractivity': 109.56, 'TPSA': 37.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine']}]
|
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1
| 1 |
{'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': 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': 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': 498.66, 'LogP': 5.26, 'Molecular Refractivity': 146.98, 'TPSA': 73.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}]
|
[{'Molecular Weight': 484.6, 'LogP': 4.36, 'Molecular Refractivity': 142.93, 'TPSA': 90.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 499.0, 'LogP': 6.89, 'Molecular Refractivity': 140.89, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 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': 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']}]
|
C[C@@]1(C(=O)N[C@@H](CCC(=O)O)C(=O)O)CCCN1C(=O)CN
| 1 |
{'Molecular Weight': 315.33, 'LogP': -1.24, 'Molecular Refractivity': 74.84, 'TPSA': 150.03, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 348.4, 'LogP': 1.13, 'Molecular Refractivity': 91.16, 'TPSA': 106.94, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 190.16, 'LogP': -1.03, 'Molecular Refractivity': 41.01, 'TPSA': 129.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.44, 'LogP': 0.55, 'Molecular Refractivity': 90.35, 'TPSA': 124.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 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': 473.45, 'LogP': -0.73, 'Molecular Refractivity': 120.78, 'TPSA': 219.84, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aldehyde']}]
|
[{'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'}, {'Molecular Weight': 457.45, 'LogP': 0.4, 'Molecular Refractivity': 120.16, 'TPSA': 211.89, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.55, 'LogP': 0.63, 'Molecular Refractivity': 100.49, 'TPSA': 121.52, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'thiol_2']}, {'Molecular Weight': 486.46, 'LogP': -0.16, 'Molecular Refractivity': 113.16, 'TPSA': 228.26, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond', 'thioester']}, {'Molecular Weight': 510.64, 'LogP': 0.03, 'Molecular Refractivity': 132.4, 'TPSA': 178.15, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2']}]
|
Cc1cccc(C)c1NC(=O)C1CCCCN1C
| 1 |
{'Molecular Weight': 246.35, 'LogP': 2.73, 'Molecular Refractivity': 74.81, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 288.44, 'LogP': 3.9, 'Molecular Refractivity': 88.67, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 192.26, 'LogP': 1.59, 'Molecular Refractivity': 58.2, 'TPSA': 55.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 276.42, 'LogP': 3.75, 'Molecular Refractivity': 86.16, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 273.25, 'LogP': -0.33, 'Molecular Refractivity': 67.53, 'TPSA': 109.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline', 'phthalimide']}, {'Molecular Weight': 365.84, 'LogP': 2.08, 'Molecular Refractivity': 92.38, 'TPSA': 92.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 351.45, 'LogP': 3.56, 'Molecular Refractivity': 102.86, 'TPSA': 61.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 290.41, 'LogP': 1.89, 'Molecular Refractivity': 84.21, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 313.35, 'LogP': 4.54, 'Molecular Refractivity': 87.04, 'TPSA': 29.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 247.34, 'LogP': 2.55, 'Molecular Refractivity': 73.75, 'TPSA': 35.58, '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'}]
|
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N\Nc1cccc(-c2cccc(C(=O)O)c2)c1O
| 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': 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': 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': 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': 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': 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': 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': 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': 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': 357.25, 'LogP': 4.09, 'Molecular Refractivity': 91.79, 'TPSA': 41.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 399.45, 'LogP': 3.97, 'Molecular Refractivity': 114.55, 'TPSA': 92.07, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
ClC=C(Cl)Cl
| 1 |
{'Molecular Weight': 131.39, 'LogP': 2.5, 'Molecular Refractivity': 25.64, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 83.8, 'LogP': 0.0, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 197.84, 'LogP': -2.19, 'Molecular Refractivity': 12.88, 'TPSA': 57.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'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': 166.0, 'LogP': -5.99, 'Molecular Refractivity': 0.0, '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': 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': 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': 213.24, 'LogP': 1.63, 'Molecular Refractivity': 58.93, 'TPSA': 21.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 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': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 143.06, 'LogP': -0.04, 'Molecular Refractivity': 21.67, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
O=P(O)(O)OCC([O-])C[O-].[Na+].[Na+]
| 1 |
{'Molecular Weight': 216.04, 'LogP': -8.81, 'Molecular Refractivity': 26.65, 'TPSA': 112.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}
|
[{'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': 141.96, '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': 119.98, 'LogP': -4.56, 'Molecular Refractivity': 12.04, 'TPSA': 80.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 143.95, 'LogP': -7.21, 'Molecular Refractivity': 8.71, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 174.26, 'LogP': -7.33, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}]
|
[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 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': 294.3, 'LogP': -1.75, 'Molecular Refractivity': 65.18, 'TPSA': 94.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Sulfonic_acid_2']}, {'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': 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']}]
|
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
| 1 |
{'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': 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': 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': 398.5, 'LogP': 1.2, 'Molecular Refractivity': 108.67, 'TPSA': 54.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 467.65, 'LogP': 4.41, 'Molecular Refractivity': 130.2, 'TPSA': 62.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 924.1, 'LogP': 6.56, 'Molecular Refractivity': 257.24, 'TPSA': 144.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 13, 'Structural Alerts': ['isolated_alkene']}]
|
[{'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': 419.95, 'LogP': 5.14, 'Molecular Refractivity': 121.2, 'TPSA': 43.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.48, 'LogP': 4.55, 'Molecular Refractivity': 114.8, 'TPSA': 40.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 393.46, 'LogP': 3.03, 'Molecular Refractivity': 110.01, 'TPSA': 44.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_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'}]
|
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC1CCCC1
| 1 |
{'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': 462.54, 'LogP': 2.2, 'Molecular Refractivity': 115.89, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 442.45, 'LogP': 1.9, 'Molecular Refractivity': 106.05, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 440.43, 'LogP': 1.67, 'Molecular Refractivity': 105.96, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 360.45, 'LogP': 1.56, 'Molecular Refractivity': 95.05, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.47, 'LogP': 1.78, 'Molecular Refractivity': 95.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'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': 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']}, {'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 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': 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']}]
|
O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)cc1)C1CC1
| 0 |
{'Molecular Weight': 410.56, 'LogP': 3.91, 'Molecular Refractivity': 115.66, 'TPSA': 49.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'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': 513.68, 'LogP': 5.95, 'Molecular Refractivity': 139.48, 'TPSA': 63.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 370.45, 'LogP': 1.25, 'Molecular Refractivity': 98.52, 'TPSA': 103.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.53, 'LogP': 1.38, 'Molecular Refractivity': 114.46, 'TPSA': 85.49, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 410.48, 'LogP': 4.39, 'Molecular Refractivity': 103.91, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 29, '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': 496.57, 'LogP': 1.66, 'Molecular Refractivity': 130.82, 'TPSA': 147.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 1, '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': 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'}]
|
COc1ccc(/C=C2/CC(CO)(COC(=O)C3CCCCC3)OC2=O)cc1
| 0 |
{'Molecular Weight': 374.43, 'LogP': 2.88, 'Molecular Refractivity': 99.03, 'TPSA': 82.06, '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': ['Michael_acceptor_1']}
|
[{'Molecular Weight': 511.52, 'LogP': 5.29, 'Molecular Refractivity': 130.17, 'TPSA': 36.92, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}, {'Molecular Weight': 610.67, 'LogP': 6.32, 'Molecular Refractivity': 164.37, 'TPSA': 143.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 382.54, 'LogP': 3.95, 'Molecular Refractivity': 106.23, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 450.92, 'LogP': 1.61, 'Molecular Refractivity': 113.27, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 234.29, 'LogP': 2.84, 'Molecular Refractivity': 67.06, 'TPSA': 38.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 701.66, 'LogP': 3.33, 'Molecular Refractivity': 178.09, 'TPSA': 135.3, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'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']}, {'Molecular Weight': 402.52, 'LogP': 2.43, 'Molecular Refractivity': 107.23, 'TPSA': 66.92, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 654.76, 'LogP': 8.2, 'Molecular Refractivity': 182.42, 'TPSA': 120.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 483.59, 'LogP': 4.5, 'Molecular Refractivity': 126.98, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride']}]
|
O=C(O)CSCC(=O)NC1CCSC1=O
| 1 |
{'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': 273.25, 'LogP': -0.33, 'Molecular Refractivity': 67.53, 'TPSA': 109.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline', 'phthalimide']}, {'Molecular Weight': 341.43, 'LogP': 0.56, 'Molecular Refractivity': 86.97, 'TPSA': 101.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, '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': 192.26, 'LogP': 1.59, 'Molecular Refractivity': 58.2, 'TPSA': 55.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 166.25, 'LogP': 1.28, 'Molecular Refractivity': 49.5, 'TPSA': 38.91, 'Hydrogen Bond_Donors': 1, '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': 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': 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': 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': 441.49, 'LogP': -0.12, 'Molecular Refractivity': 101.15, 'TPSA': 142.03, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 265.31, 'LogP': 1.17, 'Molecular Refractivity': 66.58, 'TPSA': 77.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)O)c4)cc3C)cc2)cc1
| 1 |
{'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': 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': 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': 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': 556.77, 'LogP': 7.05, 'Molecular Refractivity': 159.53, 'TPSA': 88.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 18, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 555.74, 'LogP': 7.69, 'Molecular Refractivity': 156.57, 'TPSA': 112.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 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']}]
|
NC(=O)C1CN(c2nc(C3CC3)nc3sc4c(c23)CCCC4)CCO1
| 0 |
{'Molecular Weight': 358.47, 'LogP': 2.14, 'Molecular Refractivity': 97.18, 'TPSA': 81.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, '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': 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': 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': 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': 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': 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': 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': 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': 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': 288.4, 'LogP': 1.93, 'Molecular Refractivity': 78.47, 'TPSA': 59.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
| 1 |
{'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': 392.52, 'LogP': 3.77, 'Molecular Refractivity': 111.04, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 284.36, 'LogP': 2.95, 'Molecular Refractivity': 81.31, 'TPSA': 45.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.58, 'LogP': 4.72, 'Molecular Refractivity': 129.78, 'TPSA': 48.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 362.47, 'LogP': 3.86, 'Molecular Refractivity': 104.57, 'TPSA': 32.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
[{'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': 341.41, 'LogP': 1.96, 'Molecular Refractivity': 91.7, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 388.31, 'LogP': 5.15, 'Molecular Refractivity': 97.15, 'TPSA': 53.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 224.6, 'LogP': 2.14, 'Molecular Refractivity': 54.45, 'TPSA': 67.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'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'}]
|
COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)C[P+](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.[Br-]
| 0 |
{'Molecular Weight': 652.48, 'LogP': 2.18, 'Molecular Refractivity': 162.76, 'TPSA': 97.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond', 'phosphor']}
|
[{'Molecular Weight': 443.54, 'LogP': 4.25, 'Molecular Refractivity': 129.0, 'TPSA': 69.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 250.29, 'LogP': 2.29, 'Molecular Refractivity': 69.48, 'TPSA': 44.76, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 327.12, 'LogP': 3.86, 'Molecular Refractivity': 79.18, 'TPSA': 92.47, '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': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 473.59, 'LogP': 6.08, 'Molecular Refractivity': 136.25, 'TPSA': 70.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 380.87, 'LogP': 5.87, 'Molecular Refractivity': 110.75, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}]
|
[{'Molecular Weight': 1048.12, 'LogP': 13.56, 'Molecular Refractivity': 307.78, 'TPSA': 35.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 12, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'Molecular Weight': 424.29, 'LogP': 0.65, 'Molecular Refractivity': 98.11, 'TPSA': 39.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1', 'quaternary_nitrogen_1']}, {'Molecular Weight': 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': 396.29, 'LogP': 0.55, 'Molecular Refractivity': 95.82, 'TPSA': 37.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 283.33, 'LogP': 2.17, 'Molecular Refractivity': 81.24, 'TPSA': 59.28, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['N_oxide', 'quaternary_nitrogen_1']}]
|
Cc1cccc(N2CC(CO)OC2=O)c1
| 1 |
{'Molecular Weight': 207.23, 'LogP': 1.31, 'Molecular Refractivity': 55.88, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 189.21, 'LogP': 1.16, 'Molecular Refractivity': 51.58, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 336.43, 'LogP': 2.37, 'Molecular Refractivity': 94.62, 'TPSA': 87.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.5, 'LogP': 2.89, 'Molecular Refractivity': 107.64, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 27, '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': 239.31, 'LogP': 1.31, 'Molecular Refractivity': 66.75, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 346.38, 'LogP': 0.99, 'Molecular Refractivity': 90.44, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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'}, {'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': 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': 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'}]
|
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
| 1 |
{'Molecular Weight': 440.51, 'LogP': 4.22, 'Molecular Refractivity': 126.74, 'TPSA': 99.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}
|
[{'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': 510.37, 'LogP': 5.67, 'Molecular Refractivity': 133.4, 'TPSA': 88.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 469.95, 'LogP': 5.16, 'Molecular Refractivity': 128.84, 'TPSA': 79.38, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 471.56, 'LogP': 4.22, 'Molecular Refractivity': 134.34, 'TPSA': 102.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}]
|
[{'Molecular Weight': 367.41, 'LogP': 1.81, 'Molecular Refractivity': 101.15, 'TPSA': 106.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 448.5, 'LogP': 2.97, 'Molecular Refractivity': 121.76, 'TPSA': 88.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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']}]
|
CN(C)Cc1ccc(CC2CCN(Cc3cccnc3)CC2)cc1
| 0 |
{'Molecular Weight': 323.48, 'LogP': 3.6, 'Molecular Refractivity': 99.78, 'TPSA': 19.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 336.48, 'LogP': 4.14, 'Molecular Refractivity': 103.83, 'TPSA': 23.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 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': 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': 320.39, 'LogP': 2.37, 'Molecular Refractivity': 85.59, 'TPSA': 60.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 295.39, 'LogP': 2.23, 'Molecular Refractivity': 86.11, 'TPSA': 36.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.43, 'LogP': 4.45, 'Molecular Refractivity': 106.76, 'TPSA': 46.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 729.89, 'LogP': 7.05, 'Molecular Refractivity': 200.73, 'TPSA': 89.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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'}]
|
C#CCN(C)Cc1ccccc1
| 1 |
{'Molecular Weight': 159.23, 'LogP': 1.75, 'Molecular Refractivity': 51.61, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}
|
[{'Molecular Weight': 149.24, 'LogP': 1.84, 'Molecular Refractivity': 48.67, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 287.41, 'LogP': 4.99, 'Molecular Refractivity': 95.76, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 314.41, 'LogP': 1.46, 'Molecular Refractivity': 84.4, 'TPSA': 83.58, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 376.14, 'LogP': 4.56, 'Molecular Refractivity': 84.59, 'TPSA': 29.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}]
|
[{'Molecular Weight': 252.16, 'LogP': 2.56, 'Molecular Refractivity': 64.18, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 457.46, 'LogP': 4.0, 'Molecular Refractivity': 121.15, 'TPSA': 83.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['dyes5A(27)']}, {'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': 448.5, 'LogP': 2.97, 'Molecular Refractivity': 121.76, 'TPSA': 88.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.95, 'LogP': 4.33, 'Molecular Refractivity': 116.24, 'TPSA': 68.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
c1ccc(CSc2nnc(C34CC5CC(CC(C5)C3)C4)s2)cc1
| 0 |
{'Molecular Weight': 342.53, 'LogP': 5.3, 'Molecular Refractivity': 95.76, 'TPSA': 25.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 179.31, 'LogP': 2.55, 'Molecular Refractivity': 54.25, 'TPSA': 26.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, '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': 303.41, 'LogP': 1.17, 'Molecular Refractivity': 80.71, 'TPSA': 76.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, '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': 403.44, 'LogP': 2.89, 'Molecular Refractivity': 100.72, 'TPSA': 125.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 401.96, 'LogP': 6.15, 'Molecular Refractivity': 108.18, 'TPSA': 39.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 278.42, 'LogP': 2.95, 'Molecular Refractivity': 78.15, 'TPSA': 41.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 308.43, 'LogP': 4.21, 'Molecular Refractivity': 89.96, 'TPSA': 34.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'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': 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']}]
|
CN1CCOCC1C(=O)OC(C1CC1)C(F)(F)F
| 0 |
{'Molecular Weight': 267.25, 'LogP': 1.2, 'Molecular Refractivity': 55.9, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'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': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 532.57, 'LogP': 4.46, 'Molecular Refractivity': 142.32, 'TPSA': 65.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'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': 610.67, 'LogP': 6.32, 'Molecular Refractivity': 164.37, 'TPSA': 143.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}]
|
[{'Molecular Weight': 345.24, 'LogP': 3.19, 'Molecular Refractivity': 68.04, 'TPSA': 58.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 441.53, 'LogP': 1.97, 'Molecular Refractivity': 121.09, 'TPSA': 80.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 274.32, 'LogP': 1.65, 'Molecular Refractivity': 71.98, 'TPSA': 64.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 423.46, 'LogP': 4.33, 'Molecular Refractivity': 110.69, 'TPSA': 55.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 481.02, 'LogP': 3.65, 'Molecular Refractivity': 125.66, 'TPSA': 100.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1
| 1 |
{'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': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'catechol']}
|
[{'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': 328.41, 'LogP': 2.14, 'Molecular Refractivity': 93.81, 'TPSA': 95.58, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 266.34, 'LogP': 0.45, 'Molecular Refractivity': 73.98, 'TPSA': 84.58, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 248.33, 'LogP': 1.91, 'Molecular Refractivity': 72.94, 'TPSA': 57.28, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.43, 'LogP': 2.37, 'Molecular Refractivity': 94.62, 'TPSA': 87.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 275.78, 'LogP': 1.85, 'Molecular Refractivity': 74.88, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.87, 'LogP': 3.21, 'Molecular Refractivity': 98.64, 'TPSA': 61.72, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 313.35, 'LogP': 4.54, 'Molecular Refractivity': 87.04, 'TPSA': 29.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 241.31, 'LogP': 2.11, 'Molecular Refractivity': 66.58, 'TPSA': 44.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 417.53, 'LogP': 2.8, 'Molecular Refractivity': 112.14, 'TPSA': 78.95, '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'}]
|
O=C(c1cccc(Cl)c1)C(c1ccccc1)c1ccccn1
| 0 |
{'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': 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': 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': 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': 274.8, 'LogP': 3.82, 'Molecular Refractivity': 80.7, 'TPSA': 16.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 260.31, 'LogP': 3.17, 'Molecular Refractivity': 70.24, 'TPSA': 54.37, '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': 346.14, 'LogP': 3.49, 'Molecular Refractivity': 76.22, 'TPSA': 73.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 530.54, 'LogP': 6.32, 'Molecular Refractivity': 162.98, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'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': 205.26, 'LogP': 1.64, 'Molecular Refractivity': 59.6, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde']}]
|
CCCCc1cc(=O)oc2c(C)c(OCC(=O)N3CCC(C(=O)O)(c4ccccc4)CC3)ccc12
| 0 |
{'Molecular Weight': 477.56, 'LogP': 4.47, 'Molecular Refractivity': 132.9, 'TPSA': 97.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cumarine']}
|
[{'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': 468.37, 'LogP': 2.11, 'Molecular Refractivity': 115.88, 'TPSA': 173.71, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, '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': 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': 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': 466.58, 'LogP': 5.71, 'Molecular Refractivity': 140.57, 'TPSA': 50.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 654.76, 'LogP': 8.2, 'Molecular Refractivity': 182.42, 'TPSA': 120.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 514.49, 'LogP': 4.59, 'Molecular Refractivity': 138.18, 'TPSA': 114.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'cumarine']}, {'Molecular Weight': 429.48, 'LogP': 4.81, 'Molecular Refractivity': 122.91, 'TPSA': 93.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['cumarine']}]
|
O=S(=O)(O)c1cc(O)ccc1O
| 1 |
{'Molecular Weight': 190.18, 'LogP': 0.34, 'Molecular Refractivity': 39.59, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['hydroquinone', 'Sulfonic_acid_2']}
|
[{'Molecular Weight': 142.2, 'LogP': -0.2, 'Molecular Refractivity': 30.27, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'thiol_2']}, {'Molecular Weight': 114.15, 'LogP': -0.32, 'Molecular Refractivity': 20.77, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 206.03, 'LogP': -0.99, 'Molecular Refractivity': 34.71, 'TPSA': 135.29, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 97.99, 'LogP': -0.93, 'Molecular Refractivity': 14.26, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 78.1, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}]
|
[{'Molecular Weight': 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': 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': 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': 227.24, 'LogP': 0.67, 'Molecular Refractivity': 54.71, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
O=C(c1cccc(NS(=O)(=O)c2ccccc2)c1)N1CCCCC1
| 0 |
{'Molecular Weight': 344.44, 'LogP': 3.11, 'Molecular Refractivity': 93.45, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 403.44, 'LogP': 2.89, 'Molecular Refractivity': 100.72, 'TPSA': 125.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.47, 'LogP': 4.51, 'Molecular Refractivity': 113.99, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 249.3, 'LogP': 1.46, 'Molecular Refractivity': 65.9, 'TPSA': 85.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 276.32, 'LogP': 1.39, 'Molecular Refractivity': 71.95, 'TPSA': 89.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}]
|
[{'Molecular Weight': 448.57, 'LogP': 2.99, 'Molecular Refractivity': 115.74, 'TPSA': 92.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 530.02, 'LogP': 1.63, 'Molecular Refractivity': 125.0, 'TPSA': 122.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, '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': 380.85, 'LogP': 2.61, 'Molecular Refractivity': 95.43, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, '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'}]
|
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2
| 1 |
{'Molecular Weight': 411.57, 'LogP': 3.49, 'Molecular Refractivity': 118.6, 'TPSA': 47.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 425.6, 'LogP': 3.88, 'Molecular Refractivity': 123.22, 'TPSA': 47.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.5, 'LogP': 4.01, 'Molecular Refractivity': 105.03, 'TPSA': 50.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 340.49, 'LogP': 4.83, 'Molecular Refractivity': 101.78, 'TPSA': 23.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 303.38, 'LogP': 2.1, 'Molecular Refractivity': 84.34, 'TPSA': 75.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 451.6, 'LogP': 4.37, 'Molecular Refractivity': 128.49, 'TPSA': 62.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 335.36, 'LogP': 3.16, 'Molecular Refractivity': 93.0, 'TPSA': 65.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 437.58, 'LogP': 4.05, 'Molecular Refractivity': 120.8, 'TPSA': 96.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group']}]
|
Cc1cc2cc(-c3nnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)ccc2cn1
| 0 |
{'Molecular Weight': 443.5, 'LogP': 5.06, 'Molecular Refractivity': 117.0, 'TPSA': 76.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 31, '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': 562.57, 'LogP': 5.7, 'Molecular Refractivity': 144.54, 'TPSA': 108.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.57, 'LogP': 2.61, 'Molecular Refractivity': 138.69, 'TPSA': 106.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 602.68, 'LogP': 7.33, 'Molecular Refractivity': 152.29, 'TPSA': 105.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 515.54, 'LogP': 6.99, 'Molecular Refractivity': 140.29, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 478.47, 'LogP': 3.84, 'Molecular Refractivity': 118.82, 'TPSA': 84.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 556.98, 'LogP': 4.17, 'Molecular Refractivity': 128.58, 'TPSA': 132.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, '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']}]
|
NC(=O)[C@@H]1CCCN1Cc1nc(-c2ccc(C(F)(F)F)cc2)no1
| 0 |
{'Molecular Weight': 340.31, 'LogP': 2.21, 'Molecular Refractivity': 77.36, 'TPSA': 85.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 270.21, 'LogP': 3.25, 'Molecular Refractivity': 60.64, 'TPSA': 55.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 284.25, 'LogP': 3.24, 'Molecular Refractivity': 72.09, 'TPSA': 76.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.39, 'LogP': -1.81, 'Molecular Refractivity': 89.32, 'TPSA': 150.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 405.36, 'LogP': 0.96, 'Molecular Refractivity': 95.27, 'TPSA': 100.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 1227.4, 'LogP': -6.98, 'Molecular Refractivity': 307.55, 'TPSA': 512.85, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 25, 'Chiral Centers': 8, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}]
|
[{'Molecular Weight': 276.3, 'LogP': 3.2, 'Molecular Refractivity': 78.63, 'TPSA': 67.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 570.41, 'LogP': 3.6, 'Molecular Refractivity': 137.04, 'TPSA': 93.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 419.55, 'LogP': 3.38, 'Molecular Refractivity': 110.52, 'TPSA': 83.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 371.42, 'LogP': 1.47, 'Molecular Refractivity': 96.45, 'TPSA': 93.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, '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']}]
|
Clc1ccc(-c2nccnc2C2CN(c3ncc4ccccc4n3)C2)cc1
| 0 |
{'Molecular Weight': 373.85, 'LogP': 4.34, 'Molecular Refractivity': 106.97, 'TPSA': 54.8, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, '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': 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': 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': 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': 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': 293.8, 'LogP': 4.66, 'Molecular Refractivity': 77.96, 'TPSA': 37.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.4, 'LogP': 2.78, 'Molecular Refractivity': 98.09, 'TPSA': 79.3, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.53, 'LogP': 1.33, 'Molecular Refractivity': 103.28, 'TPSA': 82.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 295.41, 'LogP': 4.35, 'Molecular Refractivity': 88.92, 'TPSA': 29.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
| 1 |
{'Molecular Weight': 479.53, 'LogP': 3.68, 'Molecular Refractivity': 130.12, 'TPSA': 111.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['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': 360.37, 'LogP': 2.57, 'Molecular Refractivity': 93.02, 'TPSA': 107.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 346.34, 'LogP': 2.18, 'Molecular Refractivity': 88.41, 'TPSA': 107.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 384.26, 'LogP': 3.96, 'Molecular Refractivity': 96.39, 'TPSA': 64.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 408.88, 'LogP': 2.27, 'Molecular Refractivity': 105.58, 'TPSA': 99.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 366.37, 'LogP': 3.12, 'Molecular Refractivity': 98.03, 'TPSA': 100.75, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 483.59, 'LogP': 4.5, 'Molecular Refractivity': 126.98, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride']}, {'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': 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'}]
|
CCC(CC)c1nnc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)s1
| 0 |
{'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': 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': 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': 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': 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': 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': 378.4, 'LogP': 3.61, 'Molecular Refractivity': 101.1, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phthalimide']}, {'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': 302.36, 'LogP': 1.84, 'Molecular Refractivity': 80.18, 'TPSA': 75.19, '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': 'None'}, {'Molecular Weight': 288.4, 'LogP': 1.93, 'Molecular Refractivity': 78.47, 'TPSA': 59.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.47, 'LogP': 2.14, 'Molecular Refractivity': 97.18, 'TPSA': 81.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CN(C)CC[C@@H](c1ccc(Br)cc1)c1ccccn1
| 1 |
{'Molecular Weight': 319.25, 'LogP': 3.93, 'Molecular Refractivity': 83.39, 'TPSA': 16.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 319.25, 'LogP': 3.93, 'Molecular Refractivity': 83.39, 'TPSA': 16.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 274.8, 'LogP': 3.82, 'Molecular Refractivity': 80.7, 'TPSA': 16.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 274.8, 'LogP': 3.82, 'Molecular Refractivity': 80.7, 'TPSA': 16.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 334.26, 'LogP': 4.12, 'Molecular Refractivity': 86.93, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 233.31, 'LogP': 2.09, 'Molecular Refractivity': 66.84, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 159.23, 'LogP': 1.78, 'Molecular Refractivity': 51.59, 'TPSA': 26.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}, {'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': 617.9, 'LogP': 9.71, 'Molecular Refractivity': 190.01, 'TPSA': 31.35, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 46, 'Formal Charge': 1, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene', 'quaternary_nitrogen_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'}, {'Molecular Weight': 237.3, 'LogP': 3.45, 'Molecular Refractivity': 72.47, 'TPSA': 29.96, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}]
|
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O
| 1 |
{'Molecular Weight': 462.54, 'LogP': 2.2, 'Molecular Refractivity': 115.89, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 442.45, 'LogP': 1.9, 'Molecular Refractivity': 106.05, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 440.43, 'LogP': 1.67, 'Molecular Refractivity': 105.96, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'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': 362.47, 'LogP': 1.78, 'Molecular Refractivity': 95.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.48, 'LogP': 3.89, 'Molecular Refractivity': 98.44, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 26, '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']}, {'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': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 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': 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']}]
|
Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1
| 0 |
{'Molecular Weight': 628.55, 'LogP': 6.88, 'Molecular Refractivity': 169.93, 'TPSA': 71.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 482.82, 'LogP': 5.69, 'Molecular Refractivity': 113.2, 'TPSA': 92.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, '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': 562.57, 'LogP': 5.7, 'Molecular Refractivity': 144.54, 'TPSA': 108.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, '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': 534.43, 'LogP': 4.95, 'Molecular Refractivity': 114.45, 'TPSA': 83.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 515.54, 'LogP': 6.99, 'Molecular Refractivity': 140.29, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 508.03, 'LogP': 6.73, 'Molecular Refractivity': 135.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 478.47, 'LogP': 3.84, 'Molecular Refractivity': 118.82, 'TPSA': 84.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C1=N/C2=N/c3ccc(OCCN4CCCC4)c(c3)COC/C=C/COCc3cccc(c3)C(=C1)N2
| 1 |
{'Molecular Weight': 472.59, 'LogP': 4.47, 'Molecular Refractivity': 139.2, 'TPSA': 67.68, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}
|
[{'Molecular Weight': 256.09, 'LogP': 1.93, 'Molecular Refractivity': 62.11, 'TPSA': 44.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 586.69, 'LogP': 4.09, 'Molecular Refractivity': 159.95, 'TPSA': 114.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 383.52, 'LogP': 2.86, 'Molecular Refractivity': 109.12, 'TPSA': 48.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 666.91, 'LogP': 5.48, 'Molecular Refractivity': 198.42, 'TPSA': 46.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 10, 'Heavy Atoms': 50, 'Formal Charge': 2, 'Total Rings': 11, 'Structural Alerts': ['isolated_alkene', 'quaternary_nitrogen_2']}, {'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': 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': 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': 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': 329.23, 'LogP': 6.04, 'Molecular Refractivity': 94.55, 'TPSA': 9.23, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['polyene']}, {'Molecular Weight': 266.3, 'LogP': 2.15, 'Molecular Refractivity': 77.41, 'TPSA': 59.28, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
| 1 |
{'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': 289.74, 'LogP': 0.88, 'Molecular Refractivity': 67.99, 'TPSA': 101.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.89, 'LogP': 1.66, 'Molecular Refractivity': 88.56, 'TPSA': 109.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, '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': 365.84, 'LogP': 2.08, 'Molecular Refractivity': 92.38, 'TPSA': 92.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 422.4, 'LogP': 1.31, 'Molecular Refractivity': 95.45, 'TPSA': 166.94, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['ene_five_het_E(44)', 'Michael_acceptor_1', 'Sulfonic_acid_2']}]
|
[{'Molecular Weight': 341.43, 'LogP': 1.42, 'Molecular Refractivity': 86.73, 'TPSA': 70.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, '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': 287.32, 'LogP': 2.4, 'Molecular Refractivity': 77.43, 'TPSA': 75.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['anil_alk_ene(51)', 'isolated_alkene']}, {'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': 425.27, 'LogP': 5.26, 'Molecular Refractivity': 113.87, 'TPSA': 60.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['ene_five_het_D(46)', 'acyclic_C=C-O', 'Michael_acceptor_1', 'Michael_acceptor_4']}]
|
CC(=O)OCC[C@H]1OC[C@@]1(OC(C)=O)[C@@H]1/C(C)=C(/OC(C)=O)C(=O)C2=C(C)[C@@H](OC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]1OC(=O)c1ccccc1)C2(C)C
| 0 |
{'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': 835.94, 'LogP': 4.57, 'Molecular Refractivity': 213.18, 'TPSA': 202.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 11, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 807.89, 'LogP': 3.26, 'Molecular Refractivity': 203.6, 'TPSA': 224.45, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 8, 'Chiral Centers': 11, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 1058.05, 'LogP': 6.23, 'Molecular Refractivity': 265.1, 'TPSA': 266.66, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 13, 'Chiral Centers': 14, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 853.92, 'LogP': 3.74, 'Molecular Refractivity': 217.69, 'TPSA': 221.29, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 11, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 813.98, 'LogP': 3.62, 'Molecular Refractivity': 202.26, 'TPSA': 184.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 9, 'Chiral Centers': 18, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups', 'Three-membered_heterocycle']}]
|
[{'Molecular Weight': 864.8, 'LogP': 1.19, 'Molecular Refractivity': 199.12, 'TPSA': 289.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 15, 'Chiral Centers': 11, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['quinone_A(370)', 'ene_one_D(1)', '>_2_ester_groups', 'hydroquinone', 'isolated_alkene']}, {'Molecular Weight': 569.7, 'LogP': 4.62, 'Molecular Refractivity': 149.45, 'TPSA': 128.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 562.7, 'LogP': 4.45, 'Molecular Refractivity': 146.56, 'TPSA': 125.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}]
|
CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1
| 1 |
{'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': 393.47, 'LogP': 4.51, 'Molecular Refractivity': 113.99, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Polycyclic_aromatic_hydrocarbon_2']}, {'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': 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': 307.4, 'LogP': 3.25, 'Molecular Refractivity': 92.5, 'TPSA': 37.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.53, 'LogP': 4.16, 'Molecular Refractivity': 121.39, 'TPSA': 112.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 395.46, 'LogP': 1.93, 'Molecular Refractivity': 107.94, 'TPSA': 85.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 412.47, 'LogP': 3.21, 'Molecular Refractivity': 108.5, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'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': 447.6, 'LogP': 3.88, 'Molecular Refractivity': 122.46, 'TPSA': 71.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.52, 'LogP': 2.43, 'Molecular Refractivity': 107.23, 'TPSA': 66.92, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
O=C([O-])[O-].[Ca+2]
| 1 |
{'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': 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': 100.11, 'LogP': -4.11, 'Molecular Refractivity': 8.02, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 169.87, 'LogP': -0.24, 'Molecular Refractivity': 10.36, 'TPSA': 66.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 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': 200.17, 'LogP': -2.01, 'Molecular Refractivity': 46.51, 'TPSA': 53.27, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}]
|
COC(=O)c1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1NC(=O)c1cnc(C)cn1
| 0 |
{'Molecular Weight': 609.68, 'LogP': 4.69, 'Molecular Refractivity': 169.13, 'TPSA': 131.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 627.75, 'LogP': 5.81, 'Molecular Refractivity': 177.1, 'TPSA': 151.53, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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': 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': 530.46, 'LogP': 5.19, 'Molecular Refractivity': 143.36, 'TPSA': 82.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 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': 571.68, 'LogP': 5.49, 'Molecular Refractivity': 161.96, 'TPSA': 106.95, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, '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': 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': 515.54, 'LogP': 6.99, 'Molecular Refractivity': 140.29, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CCOCCC1(Oc2ccc(Oc3ccc(C(=O)NCc4ccc(F)cc4)cc3)cc2)C(=O)NC(=O)NC1=O
| 0 |
{'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']}
|
[{'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': 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': 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': 549.55, 'LogP': 3.53, 'Molecular Refractivity': 138.47, 'TPSA': 104.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 379.46, 'LogP': 5.1, 'Molecular Refractivity': 108.85, 'TPSA': 63.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 505.61, 'LogP': 6.05, 'Molecular Refractivity': 147.95, 'TPSA': 66.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_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': 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']}]
|
Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
| 1 |
{'Molecular Weight': 530.18, 'LogP': -17.37, 'Molecular Refractivity': 86.84, 'TPSA': 333.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}
|
[{'Molecular Weight': 141.96, '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': 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': 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': 502.31, 'LogP': -10.55, 'Molecular Refractivity': 53.53, 'TPSA': 288.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 216.04, 'LogP': -8.81, 'Molecular Refractivity': 26.65, 'TPSA': 112.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}]
|
[{'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': 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': 294.3, 'LogP': -1.75, 'Molecular Refractivity': 65.18, 'TPSA': 94.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 470.49, 'LogP': 2.06, 'Molecular Refractivity': 130.55, 'TPSA': 130.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'N_oxide', 'Polycyclic_aromatic_hydrocarbon_2', 'quaternary_nitrogen_1']}, {'Molecular Weight': 506.5, 'LogP': 2.16, 'Molecular Refractivity': 130.85, 'TPSA': 130.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}]
|
C=C(CCCCCCCCCCCCCCCc1nnn[nH]1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@H](N)C(=O)O)C(N)=O)C(=O)O)C(=O)O
| 1 |
{'Molecular Weight': 1308.59, 'LogP': -0.18, 'Molecular Refractivity': 325.63, 'TPSA': 493.16, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 60, 'Chiral Centers': 4, 'Heavy Atoms': 89, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 1237.52, 'LogP': 5.76, 'Molecular Refractivity': 317.68, 'TPSA': 376.1, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 52, 'Chiral Centers': 9, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'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': 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': 560.69, 'LogP': 0.92, 'Molecular Refractivity': 141.27, 'TPSA': 205.84, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 23, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 886.0, 'LogP': 0.93, 'Molecular Refractivity': 224.06, 'TPSA': 306.2, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 30, 'Chiral Centers': 6, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond', 'phosphor']}, {'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': 1437.62, 'LogP': -2.67, 'Molecular Refractivity': 364.05, 'TPSA': 418.08, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 26, 'Chiral Centers': 6, 'Heavy Atoms': 100, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'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': 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']}]
|
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)CC[C@@H]2O
| 0 |
{'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': 306.45, 'LogP': 3.54, 'Molecular Refractivity': 84.08, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 302.46, 'LogP': 4.27, 'Molecular Refractivity': 87.33, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.48, 'LogP': 3.89, 'Molecular Refractivity': 98.44, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 440.43, 'LogP': 1.67, 'Molecular Refractivity': 105.96, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'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': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 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': 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': 541.64, 'LogP': 1.59, 'Molecular Refractivity': 134.59, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 0, 'Chiral Centers': 13, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 8, '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']}]
|
CSCC[C@H](NC(=O)CCCCCCNC(=O)[C@@H](N)CS)C(=O)O
| 0 |
{'Molecular Weight': 379.55, 'LogP': 0.63, 'Molecular Refractivity': 100.49, 'TPSA': 121.52, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'thiol_2']}
|
[{'Molecular Weight': 442.4, 'LogP': 0.19, 'Molecular Refractivity': 101.76, 'TPSA': 195.02, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['2-halo_pyridine', 'Aliphatic_long_chain']}, {'Molecular Weight': 196.11, 'LogP': -0.04, 'Molecular Refractivity': 36.65, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 1019.26, 'LogP': -0.81, 'Molecular Refractivity': 272.05, 'TPSA': 332.22, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 17, 'Chiral Centers': 10, 'Heavy Atoms': 71, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'Molecular Weight': 1237.52, 'LogP': 5.76, 'Molecular Refractivity': 317.68, 'TPSA': 376.1, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 52, 'Chiral Centers': 9, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'Molecular Weight': 146.15, 'LogP': -1.34, 'Molecular Refractivity': 34.04, 'TPSA': 106.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 550.62, 'LogP': -3.9, 'Molecular Refractivity': 130.73, 'TPSA': 278.92, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', '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': 355.36, 'LogP': -1.04, 'Molecular Refractivity': 87.5, 'TPSA': 214.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'imine_1', 'imine_2', 'nitro_group', 'N-nitroso', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_3']}, {'Molecular Weight': 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']}]
|
Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
| 0 |
{'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'}
|
[{'Molecular Weight': 248.31, 'LogP': 1.96, 'Molecular Refractivity': 67.81, 'TPSA': 65.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 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': 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': 331.35, 'LogP': 1.8, 'Molecular Refractivity': 84.06, 'TPSA': 101.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 331.36, 'LogP': 0.95, 'Molecular Refractivity': 86.48, 'TPSA': 133.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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']}]
|
CC[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](OCc4cc(-c5ccccc5)no4)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
| 0 |
{'Molecular Weight': 569.7, 'LogP': 4.62, 'Molecular Refractivity': 149.45, 'TPSA': 128.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 530.67, 'LogP': 4.3, 'Molecular Refractivity': 146.68, 'TPSA': 101.65, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 835.94, 'LogP': 4.57, 'Molecular Refractivity': 213.18, 'TPSA': 202.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 11, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 853.92, 'LogP': 3.74, 'Molecular Refractivity': 217.69, 'TPSA': 221.29, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 11, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 807.89, 'LogP': 3.26, 'Molecular Refractivity': 203.6, 'TPSA': 224.45, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 8, 'Chiral Centers': 11, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 602.91, 'LogP': 3.63, 'Molecular Refractivity': 168.01, 'TPSA': 59.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 43, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['quaternary_nitrogen_2']}]
|
[{'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': 746.04, 'LogP': 9.58, 'Molecular Refractivity': 209.25, 'TPSA': 108.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups']}, {'Molecular Weight': 548.81, 'LogP': 7.76, 'Molecular Refractivity': 157.08, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'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': 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'}]
|
CNCCc1ccccn1
| 1 |
{'Molecular Weight': 136.2, 'LogP': 0.84, 'Molecular Refractivity': 41.87, 'TPSA': 24.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 136.2, 'LogP': 0.69, 'Molecular Refractivity': 42.34, 'TPSA': 38.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 111.15, 'LogP': -0.09, 'Molecular Refractivity': 31.35, 'TPSA': 54.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 149.24, 'LogP': 1.84, 'Molecular Refractivity': 48.67, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 75.07, 'LogP': -0.49, 'Molecular Refractivity': 15.6, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 137.14, 'LogP': -0.31, 'Molecular Refractivity': 35.89, 'TPSA': 68.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['acyl_hydrazine', 'hydrazine', 'Oxygen-nitrogen_single_bond']}]
|
[{'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': 266.57, 'LogP': 1.95, 'Molecular Refractivity': 60.18, 'TPSA': 32.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 153.14, 'LogP': -0.15, 'Molecular Refractivity': 37.78, 'TPSA': 78.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 253.78, 'LogP': 1.33, 'Molecular Refractivity': 72.45, 'TPSA': 27.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 140.57, 'LogP': 2.15, 'Molecular Refractivity': 36.84, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}]
|
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
| 1 |
{'Molecular Weight': 176.12, 'LogP': -1.41, 'Molecular Refractivity': 35.26, 'TPSA': 107.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 198.11, 'LogP': -5.6, 'Molecular Refractivity': 32.63, 'TPSA': 110.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 178.14, 'LogP': -3.01, 'Molecular Refractivity': 34.99, 'TPSA': 107.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 182.15, 'LogP': -2.24, 'Molecular Refractivity': 34.88, 'TPSA': 90.15, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 150.13, 'LogP': -2.58, 'Molecular Refractivity': 29.98, 'TPSA': 90.15, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 3, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 179.17, 'LogP': -3.25, 'Molecular Refractivity': 37.95, 'TPSA': 116.17, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'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': 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': 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': 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']}]
|
C=CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(Cl)c1
| 0 |
{'Molecular Weight': 355.87, 'LogP': 2.78, 'Molecular Refractivity': 97.93, 'TPSA': 82.62, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}
|
[{'Molecular Weight': 379.5, 'LogP': 2.89, 'Molecular Refractivity': 107.64, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 1, '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': 266.34, 'LogP': 1.38, 'Molecular Refractivity': 75.39, 'TPSA': 70.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.43, 'LogP': 2.37, 'Molecular Refractivity': 94.62, 'TPSA': 87.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, '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': 399.45, 'LogP': 3.97, 'Molecular Refractivity': 114.55, 'TPSA': 92.07, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 544.44, 'LogP': 5.18, 'Molecular Refractivity': 142.4, 'TPSA': 106.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 749.35, 'LogP': 8.78, 'Molecular Refractivity': 210.32, 'TPSA': 95.34, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 757.94, 'LogP': 5.66, 'Molecular Refractivity': 218.96, 'TPSA': 144.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 533.69, 'LogP': 1.76, 'Molecular Refractivity': 141.93, 'TPSA': 108.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CC(=O)N[C@H]1CCC(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)NC[C@H](C(N)=O)NC(=O)[C@@H]3CCCN3C2=O)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC1=O
| 0 |
{'Molecular Weight': 1375.0, 'LogP': -1.52, 'Molecular Refractivity': 360.82, 'TPSA': 460.79, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 14, 'Chiral Centers': 10, 'Heavy Atoms': 98, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 1117.33, 'LogP': -2.76, 'Molecular Refractivity': 293.65, 'TPSA': 444.16, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 18, 'Chiral Centers': 8, 'Heavy Atoms': 78, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}, {'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': 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': 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': 1096.35, 'LogP': 0.82, 'Molecular Refractivity': 296.49, 'TPSA': 355.08, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 17, 'Chiral Centers': 9, 'Heavy Atoms': 77, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}]
|
[{'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': 1515.82, 'LogP': -0.19, 'Molecular Refractivity': 404.03, 'TPSA': 489.08, 'Hydrogen Bond_Donors': 19, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 21, 'Chiral Centers': 13, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'Molecular Weight': 1041.22, 'LogP': 1.79, 'Molecular Refractivity': 281.21, 'TPSA': 311.57, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 14, 'Chiral Centers': 7, 'Heavy Atoms': 76, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 1505.74, 'LogP': -4.66, 'Molecular Refractivity': 389.48, 'TPSA': 641.51, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 46, 'Chiral Centers': 12, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
C=C[C@](C)(CC/C=C(\CO)CC/C=C(\C)C[C@@H](O)/C=C(\C)C(=O)O)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
| 0 |
{'Molecular Weight': 514.61, 'LogP': 0.95, 'Molecular Refractivity': 132.86, 'TPSA': 177.14, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 15, 'Chiral Centers': 7, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene', 'Michael_acceptor_1']}
|
[{'Molecular Weight': 500.63, 'LogP': 2.59, 'Molecular Refractivity': 128.65, 'TPSA': 146.05, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 16, 'Chiral Centers': 8, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'Three-membered_heterocycle']}, {'Molecular Weight': 412.61, 'LogP': 5.09, 'Molecular Refractivity': 121.76, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 368.51, 'LogP': 3.43, 'Molecular Refractivity': 102.76, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 360.49, 'LogP': 3.54, 'Molecular Refractivity': 102.28, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene', 'triple_bond']}, {'Molecular Weight': 415.57, 'LogP': 3.15, 'Molecular Refractivity': 119.81, 'TPSA': 89.79, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]
|
[{'Molecular Weight': 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': 512.6, 'LogP': 3.35, 'Molecular Refractivity': 135.35, 'TPSA': 127.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 222.28, 'LogP': 0.45, 'Molecular Refractivity': 63.29, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}, {'Molecular Weight': 148.2, 'LogP': -0.11, 'Molecular Refractivity': 38.6, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 236.35, 'LogP': 2.67, 'Molecular Refractivity': 69.52, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 2, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}]
|
CCOC(=O)C1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1
| 0 |
{'Molecular Weight': 405.47, 'LogP': 5.07, 'Molecular Refractivity': 115.55, 'TPSA': 58.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, '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': 323.37, 'LogP': 2.98, 'Molecular Refractivity': 92.49, 'TPSA': 56.92, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, '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': 534.57, 'LogP': 4.49, 'Molecular Refractivity': 138.92, 'TPSA': 119.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, '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': 435.93, 'LogP': 5.5, 'Molecular Refractivity': 122.91, 'TPSA': 65.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 420.45, 'LogP': 5.53, 'Molecular Refractivity': 124.63, 'TPSA': 63.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 353.4, 'LogP': 2.42, 'Molecular Refractivity': 95.01, 'TPSA': 81.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 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': 383.42, 'LogP': 6.12, 'Molecular Refractivity': 111.39, 'TPSA': 31.35, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CCC(C)NC(=O)c1c(NC(=O)c2ccc(OC)cc2)nc2ccc(C)cn12
| 0 |
{'Molecular Weight': 380.45, 'LogP': 3.43, 'Molecular Refractivity': 108.1, 'TPSA': 84.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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': 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': 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': 376.55, 'LogP': 4.98, 'Molecular Refractivity': 105.2, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.31, 'LogP': 1.17, 'Molecular Refractivity': 66.58, 'TPSA': 77.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, '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': 378.4, 'LogP': 3.61, 'Molecular Refractivity': 101.1, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phthalimide']}, {'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']}]
|
C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1
| 1 |
{'Molecular Weight': 355.37, 'LogP': 2.55, 'Molecular Refractivity': 93.85, 'TPSA': 80.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 0, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 256.09, 'LogP': 1.93, 'Molecular Refractivity': 62.11, 'TPSA': 44.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.57, 'LogP': 2.61, 'Molecular Refractivity': 138.69, 'TPSA': 106.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 572.56, 'LogP': 5.71, 'Molecular Refractivity': 145.74, 'TPSA': 77.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 217.28, 'LogP': 0.48, 'Molecular Refractivity': 62.7, 'TPSA': 36.67, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, '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': 706.93, 'LogP': 6.57, 'Molecular Refractivity': 201.77, 'TPSA': 99.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': 'None'}, {'Molecular Weight': 407.52, 'LogP': 2.72, 'Molecular Refractivity': 114.8, 'TPSA': 82.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 565.62, 'LogP': 4.88, 'Molecular Refractivity': 152.55, 'TPSA': 87.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}]
|
O=C(NCCc1ccccc1)c1ccccc1
| 0 |
{'Molecular Weight': 225.29, 'LogP': 2.66, 'Molecular Refractivity': 68.92, 'TPSA': 29.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, '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': 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': 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': 281.23, 'LogP': 4.15, 'Molecular Refractivity': 68.13, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, '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': 253.34, 'LogP': 3.24, 'Molecular Refractivity': 77.79, 'TPSA': 29.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 287.32, 'LogP': 3.97, 'Molecular Refractivity': 87.99, 'TPSA': 57.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 257.31, 'LogP': 3.42, 'Molecular Refractivity': 71.7, 'TPSA': 42.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 350.81, 'LogP': 4.07, 'Molecular Refractivity': 96.87, 'TPSA': 52.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 400.48, 'LogP': 3.74, 'Molecular Refractivity': 116.23, 'TPSA': 69.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
Cc1nnc(N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c2nn(-c3ccc(Cl)cc3)c(C)c12
| 0 |
{'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': 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': 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': 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': 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': 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': 505.55, 'LogP': 3.42, 'Molecular Refractivity': 141.26, 'TPSA': 123.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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'}]
|
CN(C)c1nc(N(C)C)nc(N(C)C)n1
| 1 |
{'Molecular Weight': 210.28, 'LogP': 0.07, 'Molecular Refractivity': 62.81, 'TPSA': 48.39, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'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': 504.64, 'LogP': -0.02, 'Molecular Refractivity': 140.03, 'TPSA': 145.44, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.41, 'LogP': 2.42, 'Molecular Refractivity': 92.74, 'TPSA': 109.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 585.66, 'LogP': 0.51, 'Molecular Refractivity': 154.39, 'TPSA': 205.76, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['catechol', 'Michael_acceptor_4']}]
|
[{'Molecular Weight': 352.41, 'LogP': 3.28, 'Molecular Refractivity': 100.9, 'TPSA': 52.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 251.38, 'LogP': 1.68, 'Molecular Refractivity': 77.23, 'TPSA': 44.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 292.38, 'LogP': 1.47, 'Molecular Refractivity': 82.4, 'TPSA': 57.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.57, 'LogP': 3.2, 'Molecular Refractivity': 125.36, 'TPSA': 61.8, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 299.4, 'LogP': 3.3, 'Molecular Refractivity': 87.9, 'TPSA': 62.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
| 1 |
{'Molecular Weight': 261.71, 'LogP': 4.09, 'Molecular Refractivity': 72.87, 'TPSA': 49.33, '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': 'None'}
|
[{'Molecular Weight': 241.29, 'LogP': 3.75, 'Molecular Refractivity': 72.6, 'TPSA': 49.33, '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': 'None'}, {'Molecular Weight': 296.15, 'LogP': 4.74, 'Molecular Refractivity': 77.88, 'TPSA': 49.33, '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': 'None'}, {'Molecular Weight': 296.15, 'LogP': 4.36, 'Molecular Refractivity': 77.53, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 281.23, 'LogP': 4.15, 'Molecular Refractivity': 68.13, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.19, 'LogP': 3.91, 'Molecular Refractivity': 88.49, 'TPSA': 75.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 304.35, 'LogP': 4.32, 'Molecular Refractivity': 91.2, 'TPSA': 64.35, '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': 338.79, 'LogP': 5.15, 'Molecular Refractivity': 96.1, 'TPSA': 62.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.85, 'LogP': 5.27, 'Molecular Refractivity': 96.31, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 220.06, 'LogP': 2.36, 'Molecular Refractivity': 52.21, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 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']}]
|
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