smiles
string | label
int64 | molecular_features
string | most_similar_approved
string | most_similar_unapproved
string |
|---|---|---|---|---|
COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
| 1 |
{'Molecular Weight': 271.4, 'LogP': 3.38, 'Molecular Refractivity': 81.37, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 299.37, 'LogP': 1.5, 'Molecular Refractivity': 82.46, 'TPSA': 41.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 301.39, 'LogP': 1.73, 'Molecular Refractivity': 82.56, 'TPSA': 41.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 357.45, 'LogP': 1.71, 'Molecular Refractivity': 95.41, 'TPSA': 73.16, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 299.37, 'LogP': 1.93, 'Molecular Refractivity': 81.56, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 308.38, 'LogP': 2.94, 'Molecular Refractivity': 87.54, 'TPSA': 40.62, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 415.49, 'LogP': 4.76, 'Molecular Refractivity': 118.11, 'TPSA': 40.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'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': 328.41, 'LogP': 2.87, 'Molecular Refractivity': 89.23, 'TPSA': 58.64, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C1CNCCN1.C1CNCCN1.C1CNCCN1.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
| 1 |
{'Molecular Weight': 642.66, 'LogP': -4.96, 'Molecular Refractivity': 151.4, 'TPSA': 336.44, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 660.68, 'LogP': -5.78, 'Molecular Refractivity': 155.01, 'TPSA': 367.94, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 134.09, 'LogP': -1.09, 'Molecular Refractivity': 25.9, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 192.12, 'LogP': -1.25, 'Molecular Refractivity': 37.09, 'TPSA': 132.13, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 636.81, 'LogP': 2.95, 'Molecular Refractivity': 173.43, 'TPSA': 253.28, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 498.43, 'LogP': -11.65, 'Molecular Refractivity': 75.67, 'TPSA': 281.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 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': 645.59, 'LogP': -2.83, 'Molecular Refractivity': 142.0, 'TPSA': 310.07, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Sulfonic_acid_2']}, {'Molecular Weight': 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']}]
|
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
| 1 |
{'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': 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': 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': 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': 488.02, 'LogP': 3.31, 'Molecular Refractivity': 132.05, 'TPSA': 106.51, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 494.6, 'LogP': 5.15, 'Molecular Refractivity': 141.89, 'TPSA': 126.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 532.67, 'LogP': 4.9, 'Molecular Refractivity': 151.6, 'TPSA': 109.34, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 595.72, 'LogP': 4.16, 'Molecular Refractivity': 160.85, 'TPSA': 145.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, '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': 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']}]
|
Cl.N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2
| 0 |
{'Molecular Weight': 533.12, 'LogP': 1.64, 'Molecular Refractivity': 136.21, 'TPSA': 144.99, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 831.98, 'LogP': -1.84, 'Molecular Refractivity': 212.22, 'TPSA': 323.89, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 5, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}, {'Molecular Weight': 685.7, 'LogP': -8.88, 'Molecular Refractivity': 163.9, 'TPSA': 392.86, 'Hydrogen Bond_Donors': 15, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 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': 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': 597.76, 'LogP': 2.88, 'Molecular Refractivity': 155.58, 'TPSA': 196.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3']}, {'Molecular Weight': 539.13, 'LogP': 0.49, 'Molecular Refractivity': 146.99, 'TPSA': 201.24, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 19, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 668.7, 'LogP': -1.11, 'Molecular Refractivity': 168.22, 'TPSA': 249.86, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 16, 'Chiral Centers': 5, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond', 'Three-membered_heterocycle']}, {'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': 432.41, 'LogP': 0.98, 'Molecular Refractivity': 104.3, 'TPSA': 135.96, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor', 'triple_bond']}]
|
Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3c(F)cccc3F)ccc2CCC(=O)O)c1
| 0 |
{'Molecular Weight': 509.59, 'LogP': 6.7, 'Molecular Refractivity': 138.67, 'TPSA': 75.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 491.63, 'LogP': 5.75, 'Molecular Refractivity': 141.3, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 475.58, 'LogP': 5.31, 'Molecular Refractivity': 134.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 465.64, 'LogP': 7.1, 'Molecular Refractivity': 143.53, 'TPSA': 41.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, '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'}, {'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': 658.8, 'LogP': 7.63, 'Molecular Refractivity': 193.49, 'TPSA': 103.37, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CC1(C)C[C@]1(C(=O)N1CCS(=O)(=O)CC1)c1ccccc1F
| 0 |
{'Molecular Weight': 325.4, 'LogP': 1.75, 'Molecular Refractivity': 81.71, 'TPSA': 54.45, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, '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': 766.92, 'LogP': 3.3, 'Molecular Refractivity': 196.81, 'TPSA': 195.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 434.47, 'LogP': 2.35, 'Molecular Refractivity': 116.78, 'TPSA': 86.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 324.4, 'LogP': 2.12, 'Molecular Refractivity': 81.59, 'TPSA': 107.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.82, 'LogP': 2.96, 'Molecular Refractivity': 89.68, 'TPSA': 68.46, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 313.46, 'LogP': 2.84, 'Molecular Refractivity': 82.06, 'TPSA': 63.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 316.39, 'LogP': 2.28, 'Molecular Refractivity': 81.62, 'TPSA': 89.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.2, 'LogP': 3.13, 'Molecular Refractivity': 83.84, 'TPSA': 54.71, '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': ['anil_di_alk_A(478)']}]
|
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+]
| 1 |
{'Molecular Weight': 336.21, 'LogP': -10.73, 'Molecular Refractivity': 58.17, 'TPSA': 161.34, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 140.07, 'LogP': -4.39, 'Molecular Refractivity': 21.88, 'TPSA': 77.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.35, 'LogP': -2.68, 'Molecular Refractivity': 87.5, 'TPSA': 196.22, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.43, 'LogP': -11.65, 'Molecular Refractivity': 75.67, 'TPSA': 281.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 258.07, 'LogP': -14.24, 'Molecular Refractivity': 29.2, 'TPSA': 140.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 306.39, 'LogP': -14.24, 'Molecular Refractivity': 29.2, 'TPSA': 140.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 143.06, 'LogP': -0.04, 'Molecular Refractivity': 21.67, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O
| 1 |
{'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': 354.49, 'LogP': 3.04, 'Molecular Refractivity': 98.14, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 5, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 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': 352.47, 'LogP': 3.25, 'Molecular Refractivity': 97.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 12, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 354.49, 'LogP': 3.48, 'Molecular Refractivity': 97.24, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 13, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 394.55, 'LogP': 3.98, 'Molecular Refractivity': 110.69, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 12, 'Chiral Centers': 4, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene', 'Michael_acceptor_1']}]
|
[{'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': 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': 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': 501.75, 'LogP': 7.29, 'Molecular Refractivity': 146.59, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 21, 'Chiral Centers': 4, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'four_member_lactones']}, {'Molecular Weight': 342.43, 'LogP': 2.51, 'Molecular Refractivity': 89.45, 'TPSA': 71.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}]
|
CCOC(=O)c1nc(NCc2cccc(OC)c2)c2ccccc2n1
| 0 |
{'Molecular Weight': 337.38, 'LogP': 3.43, 'Molecular Refractivity': 95.82, 'TPSA': 73.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 383.41, 'LogP': 1.78, 'Molecular Refractivity': 103.88, 'TPSA': 106.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 297.79, 'LogP': 4.25, 'Molecular Refractivity': 87.92, 'TPSA': 37.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, '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': 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']}, {'Molecular Weight': 381.5, 'LogP': 4.25, 'Molecular Refractivity': 108.67, 'TPSA': 66.32, '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': 424.49, 'LogP': 4.82, 'Molecular Refractivity': 118.82, 'TPSA': 84.71, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C([O-])[O-].[Al+3].[Al+3].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
| 1 |
{'Molecular Weight': 531.91, 'LogP': -8.32, 'Molecular Refractivity': 82.4, 'TPSA': 543.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 1115.32, 'LogP': -14.69, 'Molecular Refractivity': 170.88, 'TPSA': 1122.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 39, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'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': 300.59, 'LogP': -7.11, 'Molecular Refractivity': 36.16, 'TPSA': 63.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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'}]
|
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
| 1 |
{'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': 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': 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': 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': 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': 447.89, 'LogP': 4.28, 'Molecular Refractivity': 116.9, 'TPSA': 88.76, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 403.87, 'LogP': 2.62, 'Molecular Refractivity': 106.86, 'TPSA': 97.79, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 360.41, 'LogP': 1.1, 'Molecular Refractivity': 92.84, 'TPSA': 76.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 452.44, 'LogP': 1.58, 'Molecular Refractivity': 109.4, 'TPSA': 98.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
COCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
| 0 |
{'Molecular Weight': 401.88, 'LogP': 4.25, 'Molecular Refractivity': 107.93, 'TPSA': 66.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 592.76, 'LogP': 6.54, 'Molecular Refractivity': 162.7, 'TPSA': 114.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 383.41, 'LogP': 1.78, 'Molecular Refractivity': 103.88, 'TPSA': 106.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 513.0, 'LogP': 6.1, 'Molecular Refractivity': 144.68, 'TPSA': 90.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 397.5, 'LogP': 4.29, 'Molecular Refractivity': 112.21, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 285.34, 'LogP': 3.04, 'Molecular Refractivity': 81.14, 'TPSA': 47.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 434.45, 'LogP': 3.68, 'Molecular Refractivity': 117.24, 'TPSA': 79.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 509.01, 'LogP': 6.88, 'Molecular Refractivity': 134.25, 'TPSA': 74.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
| 1 |
{'Molecular Weight': 560.49, 'LogP': 5.35, 'Molecular Refractivity': 153.07, 'TPSA': 95.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}
|
[{'Molecular Weight': 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': 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': 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': 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': 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': 446.51, 'LogP': 3.54, 'Molecular Refractivity': 124.03, 'TPSA': 119.48, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 457.02, 'LogP': 5.26, 'Molecular Refractivity': 132.56, 'TPSA': 65.68, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['mannich_A(296)', 'hydroquinone', 'N_oxide', 'quaternary_nitrogen_1']}, {'Molecular Weight': 374.46, 'LogP': 3.89, 'Molecular Refractivity': 101.72, 'TPSA': 35.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 494.6, 'LogP': 5.15, 'Molecular Refractivity': 141.89, 'TPSA': 126.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 545.62, 'LogP': 6.33, 'Molecular Refractivity': 154.55, 'TPSA': 96.98, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
| 1 |
{'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': 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': 334.4, 'LogP': 0.86, 'Molecular Refractivity': 85.8, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.5, 'LogP': 2.01, 'Molecular Refractivity': 116.92, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride', 'phenol_ester']}]
|
[{'Molecular Weight': 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': 504.39, 'LogP': 4.32, 'Molecular Refractivity': 126.74, 'TPSA': 72.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 307.41, 'LogP': -4.03, 'Molecular Refractivity': 63.27, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 423.47, 'LogP': 2.78, 'Molecular Refractivity': 115.31, 'TPSA': 119.3, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
CCOC(=O)C1=C(C)C2C3C(=O)N(c4ccccc4C)C(=O)C3C1(C)C1C(=O)N(c3ccccc3C)C(=O)C21
| 0 |
{'Molecular Weight': 526.59, 'LogP': 3.74, 'Molecular Refractivity': 142.23, 'TPSA': 101.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['phthalimide']}
|
[{'Molecular Weight': 464.44, 'LogP': 3.99, 'Molecular Refractivity': 112.59, 'TPSA': 76.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 368.82, 'LogP': 3.28, 'Molecular Refractivity': 98.64, 'TPSA': 49.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 615.4, 'LogP': 3.94, 'Molecular Refractivity': 148.76, 'TPSA': 107.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 456.32, 'LogP': 4.25, 'Molecular Refractivity': 111.71, 'TPSA': 90.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 258.23, 'LogP': 0.09, 'Molecular Refractivity': 63.11, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phthalimide']}]
|
[{'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': 426.52, 'LogP': 2.0, 'Molecular Refractivity': 116.37, 'TPSA': 90.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 367.38, 'LogP': 2.24, 'Molecular Refractivity': 96.47, 'TPSA': 78.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydantoin']}, {'Molecular Weight': 360.42, 'LogP': 4.94, 'Molecular Refractivity': 104.41, 'TPSA': 78.3, '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': ['azo_A(324)', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3', 'stilbene']}, {'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']}]
|
CC(=O)NCC(=O)N1CCc2c(CNc3ncccn3)cncc2C1
| 0 |
{'Molecular Weight': 340.39, 'LogP': 0.5, 'Molecular Refractivity': 91.4, 'TPSA': 100.11, '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': 615.4, 'LogP': 3.94, 'Molecular Refractivity': 148.76, 'TPSA': 107.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 285.35, 'LogP': 1.94, 'Molecular Refractivity': 81.91, 'TPSA': 73.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 693.54, 'LogP': 3.93, 'Molecular Refractivity': 168.75, 'TPSA': 130.19, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'iodine']}, {'Molecular Weight': 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': 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': 300.41, 'LogP': 1.95, 'Molecular Refractivity': 84.38, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 369.49, 'LogP': 1.9, 'Molecular Refractivity': 93.6, 'TPSA': 83.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 361.45, 'LogP': 3.36, 'Molecular Refractivity': 106.08, 'TPSA': 63.17, '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': 302.4, 'LogP': 2.74, 'Molecular Refractivity': 81.29, 'TPSA': 67.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F
| 1 |
{'Molecular Weight': 296.2, 'LogP': -0.8, 'Molecular Refractivity': 57.94, 'TPSA': 104.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 246.19, 'LogP': -1.68, 'Molecular Refractivity': 52.9, 'TPSA': 104.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 242.23, 'LogP': -1.51, 'Molecular Refractivity': 57.68, 'TPSA': 104.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 228.21, 'LogP': -2.14, 'Molecular Refractivity': 52.32, 'TPSA': 123.49, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 359.35, 'LogP': 0.76, 'Molecular Refractivity': 84.55, 'TPSA': 122.91, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 247.25, 'LogP': -0.46, 'Molecular Refractivity': 56.32, 'TPSA': 90.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.25, 'LogP': -1.81, 'Molecular Refractivity': 67.27, 'TPSA': 113.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 309.14, 'LogP': -0.12, 'Molecular Refractivity': 62.48, 'TPSA': 84.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 655.08, 'LogP': 4.74, 'Molecular Refractivity': 135.42, 'TPSA': 135.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide', 'phosphor']}]
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
| 1 |
{'Molecular Weight': 267.25, 'LogP': -1.98, 'Molecular Refractivity': 62.74, 'TPSA': 139.54, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 267.25, 'LogP': -1.98, 'Molecular Refractivity': 62.74, 'TPSA': 139.54, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 303.68, 'LogP': -0.35, 'Molecular Refractivity': 66.64, 'TPSA': 119.31, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 268.23, 'LogP': -2.27, 'Molecular Refractivity': 61.16, 'TPSA': 133.49, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 285.69, 'LogP': -0.3, 'Molecular Refractivity': 66.37, 'TPSA': 119.31, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.21, 'LogP': -1.72, 'Molecular Refractivity': 73.61, 'TPSA': 186.07, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phosphor']}]
|
[{'Molecular Weight': 422.45, 'LogP': -2.67, 'Molecular Refractivity': 92.53, 'TPSA': 208.93, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 269.16, 'LogP': -1.02, 'Molecular Refractivity': 61.0, 'TPSA': 136.38, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor', 'triple_bond']}, {'Molecular Weight': 436.43, 'LogP': -0.62, 'Molecular Refractivity': 112.15, 'TPSA': 165.48, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'triple_bond']}, {'Molecular Weight': 308.34, 'LogP': -1.1, 'Molecular Refractivity': 78.95, 'TPSA': 122.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 291.3, 'LogP': -2.5, 'Molecular Refractivity': 67.54, 'TPSA': 128.48, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}]
|
COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C
| 1 |
{'Molecular Weight': 303.36, 'LogP': 1.87, 'Molecular Refractivity': 80.34, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 432.6, 'LogP': 4.19, 'Molecular Refractivity': 122.45, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 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': 384.52, 'LogP': 4.43, 'Molecular Refractivity': 105.97, 'TPSA': 52.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}, {'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': 403.53, 'LogP': 4.06, 'Molecular Refractivity': 118.52, 'TPSA': 46.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['dyes5A(27)']}]
|
[{'Molecular Weight': 342.43, 'LogP': 2.51, 'Molecular Refractivity': 89.45, 'TPSA': 71.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 400.48, 'LogP': 3.03, 'Molecular Refractivity': 102.71, 'TPSA': 77.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 336.37, 'LogP': 2.64, 'Molecular Refractivity': 83.21, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Sulfonic_acid_1']}, {'Molecular Weight': 327.33, 'LogP': -0.09, 'Molecular Refractivity': 77.96, 'TPSA': 99.21, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['>_2_ester_groups', 'beta-keto/anhydride', 'isolated_alkene']}]
|
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O.CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12.CCC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
| 1 |
{'Molecular Weight': 2330.89, 'LogP': 9.89, 'Molecular Refractivity': 629.43, 'TPSA': 472.84, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 19, 'Chiral Centers': 28, 'Heavy Atoms': 170, 'Formal Charge': 0, 'Total Rings': 29, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 2715.32, 'LogP': 7.9, 'Molecular Refractivity': 699.32, 'TPSA': 690.32, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 32, 'Rotatable Bonds': 19, 'Chiral Centers': 28, 'Heavy Atoms': 190, 'Formal Charge': 0, 'Total Rings': 29, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 1713.1, 'LogP': 4.59, 'Molecular Refractivity': 451.62, 'TPSA': 407.62, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 25, 'Rotatable Bonds': 17, 'Chiral Centers': 14, 'Heavy Atoms': 121, 'Formal Charge': 0, 'Total Rings': 12, 'Structural Alerts': ['anil_di_alk_E(186)']}, {'Molecular Weight': 1793.12, 'LogP': 4.5, 'Molecular Refractivity': 445.25, 'TPSA': 560.98, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 28, 'Rotatable Bonds': 19, 'Chiral Centers': 22, 'Heavy Atoms': 125, 'Formal Charge': 0, 'Total Rings': 15, 'Structural Alerts': 'None'}, {'Molecular Weight': 847.02, 'LogP': 4.62, 'Molecular Refractivity': 226.76, 'TPSA': 205.55, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 4, 'Chiral Centers': 9, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['quinone_A(370)']}, {'Molecular Weight': 753.94, 'LogP': 2.73, 'Molecular Refractivity': 208.06, 'TPSA': 164.82, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 2033.42, 'LogP': 13.26, 'Molecular Refractivity': 519.37, 'TPSA': 330.63, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 22, 'Rotatable Bonds': 58, 'Chiral Centers': 3, 'Heavy Atoms': 133, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 1121.35, 'LogP': 4.7, 'Molecular Refractivity': 288.74, 'TPSA': 283.34, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 19, 'Chiral Centers': 18, 'Heavy Atoms': 79, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1905.2, 'LogP': -4.33, 'Molecular Refractivity': 490.89, 'TPSA': 732.63, 'Hydrogen Bond_Donors': 28, 'Hydrogen_Bond Acceptors': 26, 'Rotatable Bonds': 27, 'Chiral Centers': 15, 'Heavy Atoms': 134, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'thiol_2']}, {'Molecular Weight': 945.26, 'LogP': 6.84, 'Molecular Refractivity': 265.19, 'TPSA': 150.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 66, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['Sulfonic_acid_2']}]
|
Cc1cc(C=O)ccc1N1CCOCC1
| 0 |
{'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']}
|
[{'Molecular Weight': 325.37, 'LogP': 0.6, 'Molecular Refractivity': 92.63, 'TPSA': 123.13, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['quinone_A(370)', 'anthranil_one_A(38)']}, {'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': 172.18, 'LogP': 2.01, 'Molecular Refractivity': 48.86, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)']}, {'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': 406.87, 'LogP': 3.11, 'Molecular Refractivity': 106.45, 'TPSA': 99.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}]
|
[{'Molecular Weight': 227.27, 'LogP': 1.71, 'Molecular Refractivity': 66.01, 'TPSA': 52.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, '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': 312.34, 'LogP': 3.81, 'Molecular Refractivity': 81.51, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 450.36, 'LogP': 6.2, 'Molecular Refractivity': 117.39, 'TPSA': 38.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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'}]
|
CC1=C[C@H]2OC3[C@H](OC4CCCCO4)[C@@H](OC(=O)CCl)[C@@](C)(C34CO4)[C@@]2(COC(=O)CCl)CC1
| 0 |
{'Molecular Weight': 519.42, 'LogP': 3.11, 'Molecular Refractivity': 121.62, 'TPSA': 92.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide', 'isolated_alkene', 'Three-membered_heterocycle']}
|
[{'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 530.66, 'LogP': 3.01, 'Molecular Refractivity': 138.11, 'TPSA': 129.59, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 12, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 663.41, 'LogP': 6.42, 'Molecular Refractivity': 181.06, 'TPSA': 108.33, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 22, 'Chiral Centers': 9, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'alkyl_halide']}, {'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': 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': 502.61, 'LogP': 3.83, 'Molecular Refractivity': 138.51, 'TPSA': 104.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 329.78, 'LogP': 0.34, 'Molecular Refractivity': 76.21, 'TPSA': 88.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'four_member_lactones', 'Three-membered_heterocycle']}, {'Molecular Weight': 530.53, 'LogP': -0.94, 'Molecular Refractivity': 128.13, 'TPSA': 178.25, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 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']}]
|
C=C(C#N)C(=O)OCCCC
| 1 |
{'Molecular Weight': 153.18, 'LogP': 1.41, 'Molecular Refractivity': 40.62, 'TPSA': 50.09, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'conjugated_nitrile_group', 'Michael_acceptor_1']}
|
[{'Molecular Weight': 254.35, 'LogP': 1.52, 'Molecular Refractivity': 70.2, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'isolated_alkene', 'Thiocarbonyl_group']}, {'Molecular Weight': 161.22, 'LogP': 0.18, 'Molecular Refractivity': 43.03, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'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': 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': 358.46, 'LogP': 1.43, 'Molecular Refractivity': 92.54, 'TPSA': 129.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}]
|
[{'Molecular Weight': 344.45, 'LogP': 5.42, 'Molecular Refractivity': 98.54, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain']}, {'Molecular Weight': 236.23, 'LogP': 1.56, 'Molecular Refractivity': 64.14, 'TPSA': 117.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['conjugated_nitrile_group', 'polyene']}, {'Molecular Weight': 369.81, 'LogP': 3.45, 'Molecular Refractivity': 96.86, 'TPSA': 98.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['2-halo_pyridine']}, {'Molecular Weight': 273.76, 'LogP': 2.62, 'Molecular Refractivity': 69.04, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 195.22, 'LogP': 1.8, 'Molecular Refractivity': 52.69, 'TPSA': 47.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2
| 1 |
{'Molecular Weight': 373.45, 'LogP': 3.89, 'Molecular Refractivity': 96.61, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 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': 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': 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': 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': 470.53, 'LogP': 4.0, 'Molecular Refractivity': 123.6, 'TPSA': 127.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2', 'phenol_ester']}, {'Molecular Weight': 328.41, 'LogP': 2.87, 'Molecular Refractivity': 89.23, 'TPSA': 58.64, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.87, 'LogP': 3.47, 'Molecular Refractivity': 105.57, 'TPSA': 71.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)']}, {'Molecular Weight': 437.5, 'LogP': 3.68, 'Molecular Refractivity': 116.58, 'TPSA': 104.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['mannich_A(296)']}, {'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'}]
|
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
| 1 |
{'Molecular Weight': 306.28, 'LogP': 0.74, 'Molecular Refractivity': 70.3, 'TPSA': 81.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 349.32, 'LogP': 2.18, 'Molecular Refractivity': 80.68, 'TPSA': 76.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 430.38, 'LogP': 2.88, 'Molecular Refractivity': 93.87, 'TPSA': 107.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 227.74, 'LogP': 2.76, 'Molecular Refractivity': 64.17, 'TPSA': 32.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 293.37, 'LogP': 2.93, 'Molecular Refractivity': 82.84, 'TPSA': 78.29, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 445.42, 'LogP': 6.05, 'Molecular Refractivity': 118.64, 'TPSA': 36.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 375.26, 'LogP': 4.83, 'Molecular Refractivity': 96.59, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 444.96, 'LogP': 5.2, 'Molecular Refractivity': 126.88, 'TPSA': 44.12, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
COc1cc(C(=O)NCC(c2ccccc2)N(C)C)ccc1OCC(=O)N1CCOCC1
| 0 |
{'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': 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': 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': 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': 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': 382.46, 'LogP': 1.83, 'Molecular Refractivity': 106.93, 'TPSA': 83.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 337.81, 'LogP': 3.46, 'Molecular Refractivity': 86.92, 'TPSA': 69.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 340.45, 'LogP': 3.09, 'Molecular Refractivity': 94.73, 'TPSA': 70.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 436.94, 'LogP': 2.93, 'Molecular Refractivity': 117.7, 'TPSA': 63.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 368.36, 'LogP': 2.49, 'Molecular Refractivity': 96.9, 'TPSA': 67.87, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}]
|
CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1
| 1 |
{'Molecular Weight': 287.36, 'LogP': 2.35, 'Molecular Refractivity': 82.34, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'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': 239.31, 'LogP': 1.91, 'Molecular Refractivity': 67.08, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 17, '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': 211.26, 'LogP': 1.13, 'Molecular Refractivity': 57.87, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 263.38, 'LogP': 2.73, 'Molecular Refractivity': 77.44, 'TPSA': 43.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'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': 196.16, 'LogP': 0.74, 'Molecular Refractivity': 46.95, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 496.38, 'LogP': -0.62, 'Molecular Refractivity': 109.04, 'TPSA': 232.9, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 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': 463.5, 'LogP': 4.77, 'Molecular Refractivity': 131.2, 'TPSA': 115.23, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1
| 1 |
{'Molecular Weight': 423.47, 'LogP': 0.48, 'Molecular Refractivity': 101.28, 'TPSA': 125.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 405.43, 'LogP': -0.01, 'Molecular Refractivity': 99.69, 'TPSA': 139.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.45, 'LogP': 0.59, 'Molecular Refractivity': 94.34, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 347.4, 'LogP': 0.44, 'Molecular Refractivity': 88.73, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.46, 'LogP': -0.54, 'Molecular Refractivity': 101.63, 'TPSA': 156.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 453.46, 'LogP': -0.54, 'Molecular Refractivity': 106.53, 'TPSA': 184.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 307.41, 'LogP': -4.03, 'Molecular Refractivity': 63.27, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 648.94, 'LogP': -2.66, 'Molecular Refractivity': 135.12, 'TPSA': 151.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'quaternary_nitrogen_1']}, {'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': 350.42, 'LogP': 2.52, 'Molecular Refractivity': 98.22, 'TPSA': 89.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 26, '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']}]
|
COC(=O)CNc1ccccc1N1CCC(O)CC1
| 0 |
{'Molecular Weight': 264.32, 'LogP': 1.23, 'Molecular Refractivity': 74.4, 'TPSA': 61.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 242.23, 'LogP': 0.09, 'Molecular Refractivity': 55.51, 'TPSA': 82.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 382.89, 'LogP': 4.89, 'Molecular Refractivity': 106.95, 'TPSA': 42.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 27, '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': 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': 452.49, 'LogP': 2.37, 'Molecular Refractivity': 108.88, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 352.5, 'LogP': 1.79, 'Molecular Refractivity': 95.77, 'TPSA': 56.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.65, 'LogP': 4.43, 'Molecular Refractivity': 132.57, 'TPSA': 77.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 482.61, 'LogP': 3.39, 'Molecular Refractivity': 131.7, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 373.42, 'LogP': 3.31, 'Molecular Refractivity': 100.03, 'TPSA': 59.0, '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': ['mannich_A(296)']}, {'Molecular Weight': 267.29, 'LogP': 3.35, 'Molecular Refractivity': 74.07, 'TPSA': 77.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
| 1 |
{'Molecular Weight': 455.41, 'LogP': 7.3, 'Molecular Refractivity': 123.23, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 387.72, 'LogP': 5.86, 'Molecular Refractivity': 95.55, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 411.79, 'LogP': 6.64, 'Molecular Refractivity': 108.11, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 437.78, 'LogP': 7.02, 'Molecular Refractivity': 113.05, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 397.76, 'LogP': 6.52, 'Molecular Refractivity': 104.18, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 320.05, 'LogP': 5.93, 'Molecular Refractivity': 80.24, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide']}]
|
[{'Molecular Weight': 375.26, 'LogP': 4.83, 'Molecular Refractivity': 96.59, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 361.36, 'LogP': 4.77, 'Molecular Refractivity': 96.9, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.38, 'LogP': 4.82, 'Molecular Refractivity': 94.64, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 457.47, 'LogP': 5.77, 'Molecular Refractivity': 122.14, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 457.02, 'LogP': 5.73, 'Molecular Refractivity': 139.4, 'TPSA': 31.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
| 1 |
{'Molecular Weight': 340.44, 'LogP': 3.95, 'Molecular Refractivity': 97.89, 'TPSA': 35.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}
|
[{'Molecular Weight': 368.5, 'LogP': 4.73, 'Molecular Refractivity': 107.08, 'TPSA': 35.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 318.53, 'LogP': 4.72, 'Molecular Refractivity': 98.28, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 1, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 298.46, 'LogP': 4.49, 'Molecular Refractivity': 91.73, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het_thio_666_A(13)']}, {'Molecular Weight': 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': 294.44, 'LogP': 4.12, 'Molecular Refractivity': 95.02, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 365.43, 'LogP': 3.33, 'Molecular Refractivity': 101.99, 'TPSA': 55.84, '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': ['keto_keto_gamma(5)']}, {'Molecular Weight': 566.48, 'LogP': 1.19, 'Molecular Refractivity': 125.31, 'TPSA': 64.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine', 'quaternary_nitrogen_2']}, {'Molecular Weight': 486.34, 'LogP': -1.29, 'Molecular Refractivity': 99.68, 'TPSA': 7.76, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'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': 538.77, 'LogP': 7.51, 'Molecular Refractivity': 150.39, 'TPSA': 74.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 27, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor', 'quaternary_nitrogen_2']}]
|
CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1
| 1 |
{'Molecular Weight': 508.65, 'LogP': 0.91, 'Molecular Refractivity': 132.59, 'TPSA': 177.71, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 1311.47, 'LogP': -2.09, 'Molecular Refractivity': 345.42, 'TPSA': 487.92, 'Hydrogen Bond_Donors': 18, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 95, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 638.82, 'LogP': 3.45, 'Molecular Refractivity': 183.64, 'TPSA': 120.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 389.39, 'LogP': 0.97, 'Molecular Refractivity': 100.39, 'TPSA': 123.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 470.53, 'LogP': 4.0, 'Molecular Refractivity': 123.6, 'TPSA': 127.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2', 'phenol_ester']}, {'Molecular Weight': 514.55, 'LogP': 4.38, 'Molecular Refractivity': 134.51, 'TPSA': 93.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 592.75, 'LogP': 0.1, 'Molecular Refractivity': 164.92, 'TPSA': 181.4, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 14, 'Chiral Centers': 3, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group', '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': 435.53, 'LogP': 3.15, 'Molecular Refractivity': 120.34, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}]
|
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
| 1 |
{'Molecular Weight': 328.15, 'LogP': 3.27, 'Molecular Refractivity': 79.01, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide', 'phenol_ester']}
|
[{'Molecular Weight': 378.9, 'LogP': 5.65, 'Molecular Refractivity': 113.16, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}, {'Molecular Weight': 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': 455.41, 'LogP': 7.3, 'Molecular Refractivity': 123.23, 'TPSA': 27.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 405.97, 'LogP': 6.56, 'Molecular Refractivity': 124.38, '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': ['stilbene']}, {'Molecular Weight': 261.37, 'LogP': 3.92, 'Molecular Refractivity': 83.76, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 326.8, 'LogP': 2.55, 'Molecular Refractivity': 81.45, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}, {'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': 393.44, 'LogP': 4.17, 'Molecular Refractivity': 106.61, 'TPSA': 81.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 525.63, 'LogP': 5.66, 'Molecular Refractivity': 149.56, 'TPSA': 93.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1
| 1 |
{'Molecular Weight': 530.66, 'LogP': 6.05, 'Molecular Refractivity': 149.94, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 17, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups']}
|
[{'Molecular Weight': 428.61, 'LogP': 5.9, 'Molecular Refractivity': 118.08, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 20, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['>_2_ester_groups', 'Aliphatic_long_chain']}, {'Molecular Weight': 254.29, 'LogP': 3.4, 'Molecular Refractivity': 73.08, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 432.6, 'LogP': 4.19, 'Molecular Refractivity': 122.45, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 290.4, 'LogP': 4.47, 'Molecular Refractivity': 86.29, 'TPSA': 35.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 416.34, 'LogP': 6.08, 'Molecular Refractivity': 101.14, 'TPSA': 26.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'iodine']}]
|
[{'Molecular Weight': 501.75, 'LogP': 7.29, 'Molecular Refractivity': 146.59, 'TPSA': 78.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 21, 'Chiral Centers': 4, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'four_member_lactones']}, {'Molecular Weight': 449.62, 'LogP': 6.1, 'Molecular Refractivity': 130.58, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 268.7, 'LogP': 2.74, 'Molecular Refractivity': 66.89, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 400.43, 'LogP': 3.79, 'Molecular Refractivity': 106.02, 'TPSA': 110.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
| 1 |
{'Molecular Weight': 352.43, 'LogP': 5.26, 'Molecular Refractivity': 92.19, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 407.51, 'LogP': 4.95, 'Molecular Refractivity': 107.57, 'TPSA': 9.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 331.87, 'LogP': 4.88, 'Molecular Refractivity': 94.39, 'TPSA': 12.47, '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': ['stilbene']}, {'Molecular Weight': 373.95, 'LogP': 4.58, 'Molecular Refractivity': 107.58, 'TPSA': 9.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 368.5, 'LogP': 4.59, 'Molecular Refractivity': 106.15, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 484.52, 'LogP': 7.42, 'Molecular Refractivity': 128.86, 'TPSA': 47.73, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 241.29, 'LogP': 2.81, 'Molecular Refractivity': 69.49, 'TPSA': 8.81, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 282.26, 'LogP': 3.88, 'Molecular Refractivity': 69.93, 'TPSA': 45.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.5, 'LogP': 4.0, 'Molecular Refractivity': 118.13, 'TPSA': 59.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
Cc1c(N(CCC(F)(F)F)S(C)(=O)=O)sc2ccccc12
| 0 |
{'Molecular Weight': 337.39, 'LogP': 3.93, 'Molecular Refractivity': 79.42, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 386.48, 'LogP': 4.64, 'Molecular Refractivity': 113.21, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 378.32, 'LogP': 4.45, 'Molecular Refractivity': 82.35, 'TPSA': 45.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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': 568.54, 'LogP': 6.01, 'Molecular Refractivity': 151.5, 'TPSA': 68.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 499.04, 'LogP': 4.79, 'Molecular Refractivity': 136.28, 'TPSA': 95.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.95, 'LogP': 4.33, 'Molecular Refractivity': 116.24, 'TPSA': 68.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.45, 'LogP': 3.68, 'Molecular Refractivity': 117.24, 'TPSA': 79.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 740.71, 'LogP': 8.13, 'Molecular Refractivity': 202.3, 'TPSA': 115.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
COc1ccc(-c2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)cnc2N)cn1
| 0 |
{'Molecular Weight': 433.51, 'LogP': 2.46, 'Molecular Refractivity': 123.46, 'TPSA': 102.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 414.47, 'LogP': 2.98, 'Molecular Refractivity': 118.17, 'TPSA': 103.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)', 'cyanamide']}, {'Molecular Weight': 560.65, 'LogP': 5.03, 'Molecular Refractivity': 156.83, 'TPSA': 85.52, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.85, 'LogP': 4.18, 'Molecular Refractivity': 95.76, 'TPSA': 59.92, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 572.75, 'LogP': 4.73, 'Molecular Refractivity': 167.28, 'TPSA': 86.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 408.4, 'LogP': 4.24, 'Molecular Refractivity': 97.57, 'TPSA': 69.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 400.48, 'LogP': 4.08, 'Molecular Refractivity': 116.81, 'TPSA': 68.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 533.65, 'LogP': 4.94, 'Molecular Refractivity': 153.67, 'TPSA': 94.65, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'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': 484.55, 'LogP': 5.56, 'Molecular Refractivity': 138.31, 'TPSA': 42.12, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
COc1ccccc1-c1ccccc1C[S+]([O-])CC(N)=O
| 0 |
{'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': 356.42, 'LogP': 4.37, 'Molecular Refractivity': 97.89, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'stilbene']}, {'Molecular Weight': 273.36, 'LogP': 2.01, 'Molecular Refractivity': 76.93, 'TPSA': 66.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 273.36, 'LogP': 2.01, 'Molecular Refractivity': 76.93, 'TPSA': 66.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 345.42, 'LogP': 2.9, 'Molecular Refractivity': 93.02, 'TPSA': 83.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 345.42, 'LogP': 2.9, 'Molecular Refractivity': 93.02, 'TPSA': 83.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}]
|
[{'Molecular Weight': 203.24, 'LogP': 2.06, 'Molecular Refractivity': 59.61, 'TPSA': 63.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 460.56, 'LogP': 4.9, 'Molecular Refractivity': 127.39, 'TPSA': 87.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'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': 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']}, {'Molecular Weight': 559.73, 'LogP': 5.19, 'Molecular Refractivity': 156.27, 'TPSA': 75.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
|
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
| 1 |
{'Molecular Weight': 244.21, 'LogP': -3.17, 'Molecular Refractivity': 53.71, 'TPSA': 143.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 243.22, 'LogP': -2.56, 'Molecular Refractivity': 55.92, 'TPSA': 130.83, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 244.21, 'LogP': -3.01, 'Molecular Refractivity': 51.55, 'TPSA': 143.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 228.21, 'LogP': -2.14, 'Molecular Refractivity': 52.32, 'TPSA': 123.49, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 263.2, 'LogP': -1.29, 'Molecular Refractivity': 54.86, 'TPSA': 110.6, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.25, 'LogP': -1.98, 'Molecular Refractivity': 62.74, 'TPSA': 139.54, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 282.25, 'LogP': -1.81, 'Molecular Refractivity': 67.27, 'TPSA': 113.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 476.27, 'LogP': -1.79, 'Molecular Refractivity': 98.94, 'TPSA': 143.89, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 291.3, 'LogP': -2.5, 'Molecular Refractivity': 67.54, 'TPSA': 128.48, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 420.47, 'LogP': -1.25, 'Molecular Refractivity': 95.71, 'TPSA': 188.7, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.47, 'LogP': -1.45, 'Molecular Refractivity': 110.39, 'TPSA': 185.87, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['triple_bond']}]
|
C[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
| 1 |
{'Molecular Weight': 325.41, 'LogP': 1.53, 'Molecular Refractivity': 94.58, 'TPSA': 68.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 338.46, 'LogP': 2.84, 'Molecular Refractivity': 101.64, 'TPSA': 51.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.47, 'LogP': 1.94, 'Molecular Refractivity': 103.82, 'TPSA': 57.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['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': 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': 654.61, 'LogP': 3.19, 'Molecular Refractivity': 164.16, 'TPSA': 118.21, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 470.57, 'LogP': 4.28, 'Molecular Refractivity': 136.01, 'TPSA': 77.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 587.47, 'LogP': 5.92, 'Molecular Refractivity': 141.73, 'TPSA': 81.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 482.61, 'LogP': 3.39, 'Molecular Refractivity': 131.7, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 381.43, 'LogP': 1.6, 'Molecular Refractivity': 96.65, 'TPSA': 71.11, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
CN(CCCl)CCCl
| 1 |
{'Molecular Weight': 156.06, 'LogP': 1.4, 'Molecular Refractivity': 38.94, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['alkyl_halide']}
|
[{'Molecular Weight': 149.19, 'LogP': -1.73, 'Molecular Refractivity': 37.7, 'TPSA': 63.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 304.22, 'LogP': 3.38, 'Molecular Refractivity': 80.67, 'TPSA': 40.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['anil_di_alk_E(186)', 'alkyl_halide']}, {'Molecular Weight': 252.1, 'LogP': 1.17, 'Molecular Refractivity': 59.01, 'TPSA': 69.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 146.24, 'LogP': -1.92, 'Molecular Refractivity': 43.85, 'TPSA': 76.1, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 305.2, 'LogP': 1.93, 'Molecular Refractivity': 79.41, 'TPSA': 66.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['anil_di_alk_E(186)', 'alkyl_halide']}]
|
[{'Molecular Weight': 514.46, 'LogP': 9.03, 'Molecular Refractivity': 136.93, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_3']}, {'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': 164.21, 'LogP': 2.08, 'Molecular Refractivity': 49.72, 'TPSA': 44.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 383.45, 'LogP': 5.94, 'Molecular Refractivity': 112.2, 'TPSA': 99.74, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 17, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#C[Si](C)(C)C)cn3)c(F)c2)C(=O)O1
| 0 |
{'Molecular Weight': 414.51, 'LogP': 2.7, 'Molecular Refractivity': 110.04, 'TPSA': 76.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['heavy_metal', 'triple_bond']}
|
[{'Molecular Weight': 337.35, 'LogP': 1.12, 'Molecular Refractivity': 85.73, 'TPSA': 71.11, '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': ['anil_di_alk_A(478)']}, {'Molecular Weight': 370.34, 'LogP': 1.4, 'Molecular Refractivity': 92.12, 'TPSA': 106.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.47, 'LogP': 4.43, 'Molecular Refractivity': 100.98, 'TPSA': 39.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 452.49, 'LogP': 2.37, 'Molecular Refractivity': 108.88, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 437.5, 'LogP': 3.68, 'Molecular Refractivity': 116.58, 'TPSA': 104.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['mannich_A(296)']}, {'Molecular Weight': 343.4, 'LogP': 0.77, 'Molecular Refractivity': 82.9, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 209.31, 'LogP': 0.71, 'Molecular Refractivity': 61.08, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 15, 'Formal Charge': 1, 'Total Rings': 1, 'Structural Alerts': ['quaternary_nitrogen_2', 'triple_bond']}, {'Molecular Weight': 449.49, 'LogP': 2.5, 'Molecular Refractivity': 120.13, 'TPSA': 94.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
| 1 |
{'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': 821.14, 'LogP': -1.63, 'Molecular Refractivity': 146.56, 'TPSA': 199.89, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 807.11, 'LogP': -2.02, 'Molecular Refractivity': 141.97, 'TPSA': 199.89, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 1, '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': 1626.24, 'LogP': -3.89, 'Molecular Refractivity': 286.35, 'TPSA': 399.78, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 24, 'Chiral Centers': 0, 'Heavy Atoms': 67, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['beta-keto/anhydride', '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': 645.71, 'LogP': 3.82, 'Molecular Refractivity': 184.89, 'TPSA': 131.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2', 'Polycyclic_aromatic_hydrocarbon_3', 'triple_bond']}, {'Molecular Weight': 456.39, 'LogP': 3.06, 'Molecular Refractivity': 100.75, 'TPSA': 69.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'halogenated_ring_1', 'halogenated_ring_2', 'triple_bond']}, {'Molecular Weight': 432.41, 'LogP': 0.98, 'Molecular Refractivity': 104.3, 'TPSA': 135.96, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor', 'triple_bond']}, {'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': 364.35, 'LogP': -1.23, 'Molecular Refractivity': 89.97, 'TPSA': 134.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
| 1 |
{'Molecular Weight': 862.06, 'LogP': 2.68, 'Molecular Refractivity': 216.0, 'TPSA': 226.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 12, 'Chiral Centers': 18, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups']}
|
[{'Molecular Weight': 790.0, 'LogP': 2.75, 'Molecular Refractivity': 200.42, 'TPSA': 199.98, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 18, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 733.94, 'LogP': 1.79, 'Molecular Refractivity': 186.26, 'TPSA': 193.91, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 7, 'Chiral Centers': 18, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 843.06, 'LogP': 2.33, 'Molecular Refractivity': 216.89, 'TPSA': 195.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 11, 'Chiral Centers': 19, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 1085.16, 'LogP': -0.25, 'Molecular Refractivity': 258.58, 'TPSA': 358.2, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 15, 'Chiral Centers': 25, 'Heavy Atoms': 76, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 804.03, 'LogP': 4.64, 'Molecular Refractivity': 212.59, 'TPSA': 178.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 14, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}]
|
[{'Molecular Weight': 1121.35, 'LogP': 4.7, 'Molecular Refractivity': 288.74, 'TPSA': 283.34, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 19, 'Chiral Centers': 18, 'Heavy Atoms': 79, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 925.42, 'LogP': 8.29, 'Molecular Refractivity': 231.2, 'TPSA': 179.31, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 14, 'Chiral Centers': 18, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide', 'isolated_alkene']}, {'Molecular Weight': 846.07, 'LogP': 2.76, 'Molecular Refractivity': 216.87, 'TPSA': 201.37, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 15, 'Chiral Centers': 17, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'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': 1015.29, 'LogP': 7.16, 'Molecular Refractivity': 268.01, 'TPSA': 235.97, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group', 'hydroxamic_acid', 'isolated_alkene', 'Oxygen-nitrogen_single_bond']}]
|
CC(=O)[C@@H]1CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
| 0 |
{'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': 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': 570.77, 'LogP': 6.83, 'Molecular Refractivity': 153.81, 'TPSA': 117.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 9, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.72, 'LogP': 6.73, 'Molecular Refractivity': 147.96, 'TPSA': 87.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 530.66, 'LogP': 3.01, 'Molecular Refractivity': 138.11, 'TPSA': 129.59, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 12, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 472.58, 'LogP': 3.34, 'Molecular Refractivity': 123.31, 'TPSA': 106.97, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 620.96, 'LogP': 7.1, 'Molecular Refractivity': 183.94, 'TPSA': 84.75, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 9, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 472.71, 'LogP': 5.89, 'Molecular Refractivity': 135.07, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 480.69, 'LogP': 6.79, 'Molecular Refractivity': 136.59, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aldehyde', 'isolated_alkene', 'Michael_acceptor_4']}, {'Molecular Weight': 454.7, 'LogP': 6.84, 'Molecular Refractivity': 133.66, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'Michael_acceptor_1']}]
|
CC(C)N(CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)CC2C1)C(C)C
| 0 |
{'Molecular Weight': 476.64, 'LogP': 6.16, 'Molecular Refractivity': 137.68, 'TPSA': 59.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 475.58, 'LogP': 5.31, 'Molecular Refractivity': 134.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 592.76, 'LogP': 6.54, 'Molecular Refractivity': 162.7, 'TPSA': 114.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 493.59, 'LogP': 4.02, 'Molecular Refractivity': 139.32, 'TPSA': 110.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 692.17, 'LogP': 5.92, 'Molecular Refractivity': 180.27, 'TPSA': 143.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 606.59, 'LogP': 8.13, 'Molecular Refractivity': 171.08, 'TPSA': 70.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 591.59, 'LogP': 4.29, 'Molecular Refractivity': 143.46, 'TPSA': 189.32, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 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'}]
|
CCOC(=O)C1(Cc2cccc(OC)c2)CCCN(C(=O)c2cc(CC(C)C)[nH]n2)C1
| 0 |
{'Molecular Weight': 427.55, 'LogP': 3.65, 'Molecular Refractivity': 118.03, 'TPSA': 84.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, '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': 485.51, 'LogP': 5.82, 'Molecular Refractivity': 127.71, 'TPSA': 63.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 570.65, 'LogP': 3.48, 'Molecular Refractivity': 150.73, 'TPSA': 141.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 411.55, 'LogP': 4.02, 'Molecular Refractivity': 116.22, 'TPSA': 64.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 418.58, 'LogP': 3.98, 'Molecular Refractivity': 118.52, 'TPSA': 51.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 461.59, 'LogP': 5.19, 'Molecular Refractivity': 130.65, 'TPSA': 63.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.5, 'LogP': 5.59, 'Molecular Refractivity': 106.99, 'TPSA': 42.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 483.66, 'LogP': 3.74, 'Molecular Refractivity': 134.87, 'TPSA': 93.25, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
| 1 |
{'Molecular Weight': 372.46, 'LogP': 2.01, 'Molecular Refractivity': 98.6, 'TPSA': 91.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 376.47, 'LogP': 2.78, 'Molecular Refractivity': 98.48, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 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': 376.47, 'LogP': 2.64, 'Molecular Refractivity': 98.41, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.49, 'LogP': 2.13, 'Molecular Refractivity': 104.6, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 472.71, 'LogP': 5.89, 'Molecular Refractivity': 135.07, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 480.69, 'LogP': 6.79, 'Molecular Refractivity': 136.59, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aldehyde', 'isolated_alkene', 'Michael_acceptor_4']}]
|
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NCc2ccccc2F)CC1
| 0 |
{'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': 339.4, 'LogP': 0.39, 'Molecular Refractivity': 95.62, 'TPSA': 97.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, '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': 253.74, 'LogP': 2.21, 'Molecular Refractivity': 71.94, 'TPSA': 83.79, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 318.34, 'LogP': 3.2, 'Molecular Refractivity': 78.71, 'TPSA': 56.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 432.5, 'LogP': 3.41, 'Molecular Refractivity': 123.73, 'TPSA': 70.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 435.53, 'LogP': 3.15, 'Molecular Refractivity': 120.34, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 320.35, 'LogP': 3.55, 'Molecular Refractivity': 80.52, 'TPSA': 68.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 510.73, 'LogP': 0.83, 'Molecular Refractivity': 138.92, 'TPSA': 174.07, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 18, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 471.01, 'LogP': 3.46, 'Molecular Refractivity': 129.99, 'TPSA': 125.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 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']}]
|
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
| 1 |
{'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': 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': 314.37, 'LogP': 2.26, 'Molecular Refractivity': 85.23, 'TPSA': 90.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline']}, {'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': 388.51, 'LogP': 6.19, 'Molecular Refractivity': 121.28, 'TPSA': 79.37, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 432.5, 'LogP': 3.41, 'Molecular Refractivity': 123.73, 'TPSA': 70.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 420.56, 'LogP': 5.1, 'Molecular Refractivity': 124.67, 'TPSA': 62.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 1, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'het_pyridiniums_A(39)', 'Polycyclic_aromatic_hydrocarbon_2', 'quaternary_nitrogen_1']}, {'Molecular Weight': 472.49, 'LogP': 3.34, 'Molecular Refractivity': 110.63, 'TPSA': 107.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, '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': 329.79, 'LogP': 5.36, 'Molecular Refractivity': 98.45, 'TPSA': 30.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 475.55, 'LogP': 5.81, 'Molecular Refractivity': 143.15, 'TPSA': 91.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
| 1 |
{'Molecular Weight': 418.51, 'LogP': 3.49, 'Molecular Refractivity': 108.08, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 434.5, 'LogP': 2.47, 'Molecular Refractivity': 109.49, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.5, 'LogP': 2.47, 'Molecular Refractivity': 109.49, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.47, 'LogP': 2.92, 'Molecular Refractivity': 98.53, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.5, 'LogP': 2.32, 'Molecular Refractivity': 109.42, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 9, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 478.51, 'LogP': 1.76, 'Molecular Refractivity': 115.88, 'TPSA': 127.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 34, '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': 432.51, 'LogP': 3.02, 'Molecular Refractivity': 112.61, 'TPSA': 99.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 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': 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']}]
|
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
| 1 |
{'Molecular Weight': 520.39, 'LogP': 5.3, 'Molecular Refractivity': 127.01, 'TPSA': 96.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'phosphor']}
|
[{'Molecular Weight': 376.5, 'LogP': 5.12, 'Molecular Refractivity': 108.47, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 350.44, 'LogP': 3.29, 'Molecular Refractivity': 88.24, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 606.78, 'LogP': 8.68, 'Molecular Refractivity': 152.65, 'TPSA': 63.52, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 14, 'Chiral Centers': 6, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'charged_oxygen_or_sulfur_atoms', 'Perfluorinated_chain']}, {'Molecular Weight': 272.39, 'LogP': 3.61, 'Molecular Refractivity': 78.73, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 290.38, 'LogP': 3.56, 'Molecular Refractivity': 79.01, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 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': 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': 262.32, 'LogP': 3.49, 'Molecular Refractivity': 72.11, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 620.96, 'LogP': 7.1, 'Molecular Refractivity': 183.94, 'TPSA': 84.75, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 9, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]
|
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
| 1 |
{'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': 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': 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': 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': 366.43, 'LogP': 4.99, 'Molecular Refractivity': 110.32, 'TPSA': 97.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['conjugated_nitrile_group']}, {'Molecular Weight': 584.11, 'LogP': 5.09, 'Molecular Refractivity': 166.44, 'TPSA': 85.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}]
|
[{'Molecular Weight': 487.01, 'LogP': 5.51, 'Molecular Refractivity': 141.17, 'TPSA': 83.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 532.67, 'LogP': 4.9, 'Molecular Refractivity': 151.6, 'TPSA': 109.34, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 533.65, 'LogP': 4.94, 'Molecular Refractivity': 153.67, 'TPSA': 94.65, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'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': 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=C([O-])c1ccccc1O.[Na+]
| 1 |
{'Molecular Weight': 160.1, 'LogP': -3.24, 'Molecular Refractivity': 32.44, 'TPSA': 60.36, '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': 158.13, 'LogP': -3.02, 'Molecular Refractivity': 35.15, 'TPSA': 40.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, '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': 140.07, 'LogP': -4.39, 'Molecular Refractivity': 21.88, 'TPSA': 77.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 9, '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': 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': 486.34, 'LogP': -1.29, 'Molecular Refractivity': 99.68, 'TPSA': 7.76, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_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']}, {'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']}]
|
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
| 1 |
{'Molecular Weight': 342.3, 'LogP': -5.4, 'Molecular Refractivity': 68.64, 'TPSA': 189.53, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 5, 'Chiral Centers': 9, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 342.3, 'LogP': -5.4, 'Molecular Refractivity': 68.64, 'TPSA': 189.53, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 5, 'Chiral Centers': 9, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 180.16, 'LogP': -3.22, 'Molecular Refractivity': 36.01, 'TPSA': 110.38, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 180.16, 'LogP': -3.22, 'Molecular Refractivity': 35.99, 'TPSA': 110.38, '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': 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': 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': 291.3, 'LogP': -2.5, 'Molecular Refractivity': 67.54, 'TPSA': 128.48, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 476.27, 'LogP': -1.79, 'Molecular Refractivity': 98.94, 'TPSA': 143.89, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'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': 262.27, 'LogP': -4.85, 'Molecular Refractivity': 61.7, 'TPSA': 204.72, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 329.78, 'LogP': 0.34, 'Molecular Refractivity': 76.21, 'TPSA': 88.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'four_member_lactones', 'Three-membered_heterocycle']}]
|
CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)C1CCC(=O)CC21
| 1 |
{'Molecular Weight': 372.55, 'LogP': 6.26, 'Molecular Refractivity': 109.69, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 314.47, 'LogP': 5.74, 'Molecular Refractivity': 95.26, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 314.47, 'LogP': 5.85, 'Molecular Refractivity': 97.04, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 194.27, 'LogP': 3.22, 'Molecular Refractivity': 57.62, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 472.75, 'LogP': 9.06, 'Molecular Refractivity': 144.03, 'TPSA': 35.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 456.71, 'LogP': 7.96, 'Molecular Refractivity': 133.82, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 10, 'Chiral Centers': 6, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 396.57, 'LogP': 6.57, 'Molecular Refractivity': 116.71, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 366.41, 'LogP': 1.74, 'Molecular Refractivity': 93.35, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}, {'Molecular Weight': 464.6, 'LogP': 3.47, 'Molecular Refractivity': 123.14, 'TPSA': 102.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 454.7, 'LogP': 6.84, 'Molecular Refractivity': 133.66, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'Michael_acceptor_1']}]
|
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12
| 1 |
{'Molecular Weight': 542.58, 'LogP': -0.92, 'Molecular Refractivity': 121.18, 'TPSA': 204.91, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}
|
[{'Molecular Weight': 520.48, 'LogP': -1.13, 'Molecular Refractivity': 117.14, 'TPSA': 206.3, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride', 'het-C-het_not_in_ring']}, {'Molecular Weight': 462.51, 'LogP': -0.23, 'Molecular Refractivity': 110.61, 'TPSA': 150.54, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 575.63, 'LogP': -1.4, 'Molecular Refractivity': 127.98, 'TPSA': 219.93, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['beta-keto/anhydride', 'het-C-het_not_in_ring', 'Michael_acceptor_1', 'Michael_acceptor_4']}, {'Molecular Weight': 471.55, 'LogP': -0.73, 'Molecular Refractivity': 108.1, 'TPSA': 163.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring']}, {'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': 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': 423.47, 'LogP': 2.78, 'Molecular Refractivity': 115.31, 'TPSA': 119.3, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'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': 512.74, 'LogP': 2.62, 'Molecular Refractivity': 137.22, 'TPSA': 107.61, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}, {'Molecular Weight': 552.45, 'LogP': 5.7, 'Molecular Refractivity': 117.37, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}]
|
CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
| 1 |
{'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': 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': 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': 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': 723.65, 'LogP': 2.46, 'Molecular Refractivity': 165.16, 'TPSA': 215.22, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 6, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}, {'Molecular Weight': 730.05, 'LogP': 8.62, 'Molecular Refractivity': 207.65, 'TPSA': 125.38, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 12, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 831.91, 'LogP': 3.39, 'Molecular Refractivity': 211.36, 'TPSA': 221.29, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 10, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene', 'Michael_acceptor_1']}, {'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': 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': 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': 636.74, 'LogP': 2.94, 'Molecular Refractivity': 155.78, 'TPSA': 168.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 11, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups']}]
|
Cl.Cl.N=C(N)CCCCCCCCCCCCCCCCC(=N)N
| 0 |
{'Molecular Weight': 383.45, 'LogP': 5.94, 'Molecular Refractivity': 112.2, 'TPSA': 99.74, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 17, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', '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': 343.55, 'LogP': 5.05, 'Molecular Refractivity': 103.23, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 146.24, 'LogP': -1.92, 'Molecular Refractivity': 43.85, 'TPSA': 76.1, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 238.38, 'LogP': 3.13, 'Molecular Refractivity': 73.27, 'TPSA': 74.26, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 539.13, 'LogP': 0.49, 'Molecular Refractivity': 146.99, 'TPSA': 201.24, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 19, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', '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': 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': 656.35, 'LogP': 4.88, 'Molecular Refractivity': 174.19, 'TPSA': 98.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 26, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}]
|
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
| 1 |
{'Molecular Weight': 362.28, 'LogP': 1.55, 'Molecular Refractivity': 87.04, 'TPSA': 116.17, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydantoin', 'phosphor']}
|
[{'Molecular Weight': 437.45, 'LogP': 2.63, 'Molecular Refractivity': 102.42, 'TPSA': 140.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 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': 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': 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': 300.75, 'LogP': 2.47, 'Molecular Refractivity': 82.95, 'TPSA': 52.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'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': 283.65, 'LogP': 3.08, 'Molecular Refractivity': 70.43, 'TPSA': 70.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 450.34, 'LogP': 3.34, 'Molecular Refractivity': 103.13, 'TPSA': 80.31, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['thioester', 'triple_bond']}, {'Molecular Weight': 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': 248.24, 'LogP': 1.0, 'Molecular Refractivity': 62.92, 'TPSA': 109.58, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CC(C)(C)[C@H](NC(=O)Nc1ccncc1)C(=O)N(CC(=O)NO)CC1CCCC1
| 0 |
{'Molecular Weight': 405.5, 'LogP': 2.14, 'Molecular Refractivity': 108.1, 'TPSA': 123.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 429.52, 'LogP': 0.81, 'Molecular Refractivity': 115.42, 'TPSA': 148.61, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 361.03, 'LogP': 1.27, 'Molecular Refractivity': 90.37, 'TPSA': 98.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 499.53, 'LogP': 1.1, 'Molecular Refractivity': 116.98, 'TPSA': 131.4, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 405.45, 'LogP': 0.88, 'Molecular Refractivity': 104.08, 'TPSA': 116.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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']}, {'Molecular Weight': 528.61, 'LogP': 3.81, 'Molecular Refractivity': 148.93, 'TPSA': 126.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 597.76, 'LogP': 2.88, 'Molecular Refractivity': 155.58, 'TPSA': 196.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3']}, {'Molecular Weight': 584.71, 'LogP': 1.9, 'Molecular Refractivity': 149.6, 'TPSA': 162.41, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
Cc1ccc(CSc2ccc(S(N)(=O)=O)s2)cc1
| 0 |
{'Molecular Weight': 299.44, 'LogP': 3.0, 'Molecular Refractivity': 76.43, 'TPSA': 60.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 488.61, 'LogP': 2.07, 'Molecular Refractivity': 129.82, 'TPSA': 112.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 382.89, 'LogP': 1.18, 'Molecular Refractivity': 86.23, 'TPSA': 106.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 435.49, 'LogP': 6.53, 'Molecular Refractivity': 109.96, 'TPSA': 50.19, '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': ['Michael_acceptor_1']}, {'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': 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': 428.56, 'LogP': 1.91, 'Molecular Refractivity': 104.76, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
| 1 |
{'Molecular Weight': 457.49, 'LogP': 6.93, 'Molecular Refractivity': 118.6, 'TPSA': 62.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 329.37, 'LogP': 3.33, 'Molecular Refractivity': 88.18, 'TPSA': 39.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 291.44, 'LogP': 3.47, 'Molecular Refractivity': 86.91, 'TPSA': 41.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 403.53, 'LogP': 4.06, 'Molecular Refractivity': 118.52, 'TPSA': 46.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['dyes5A(27)']}, {'Molecular Weight': 452.49, 'LogP': 2.37, 'Molecular Refractivity': 108.88, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 674.97, 'LogP': 6.62, 'Molecular Refractivity': 194.38, 'TPSA': 70.08, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 48, 'Formal Charge': 1, 'Total Rings': 7, 'Structural Alerts': ['quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 449.62, 'LogP': 6.1, 'Molecular Refractivity': 130.58, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.59, 'LogP': 5.51, 'Molecular Refractivity': 128.98, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 587.47, 'LogP': 5.92, 'Molecular Refractivity': 141.73, 'TPSA': 81.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 552.45, 'LogP': 5.7, 'Molecular Refractivity': 117.37, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 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']}]
|
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl
| 1 |
{'Molecular Weight': 242.67, 'LogP': 0.29, 'Molecular Refractivity': 60.06, 'TPSA': 92.81, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1']}
|
[{'Molecular Weight': 130.08, 'LogP': -0.8, 'Molecular Refractivity': 27.64, 'TPSA': 65.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 230.1, 'LogP': 2.36, 'Molecular Refractivity': 60.39, 'TPSA': 36.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 236.28, 'LogP': -1.42, 'Molecular Refractivity': 48.7, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 139.15, 'LogP': 0.4, 'Molecular Refractivity': 38.08, 'TPSA': 42.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 370.28, 'LogP': -0.42, 'Molecular Refractivity': 93.97, 'TPSA': 183.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 265.7, 'LogP': 2.08, 'Molecular Refractivity': 71.89, 'TPSA': 77.75, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 238.25, 'LogP': 1.27, 'Molecular Refractivity': 67.96, 'TPSA': 69.61, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_one_isatin(189)', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 225.25, 'LogP': -0.4, 'Molecular Refractivity': 59.54, 'TPSA': 83.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 369.4, 'LogP': 1.89, 'Molecular Refractivity': 99.87, 'TPSA': 116.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)']}]
|
CCOC(=O)C1C(C(=O)OCc2ccccc2)N1C(=O)[C@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
| 0 |
{'Molecular Weight': 559.66, 'LogP': 2.8, 'Molecular Refractivity': 144.64, 'TPSA': 131.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups', 'Three-membered_heterocycle']}
|
[{'Molecular Weight': 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': 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': 405.45, 'LogP': 0.88, 'Molecular Refractivity': 104.08, 'TPSA': 116.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 1209.42, 'LogP': -1.23, 'Molecular Refractivity': 319.35, 'TPSA': 429.04, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 87, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1323.53, 'LogP': -0.79, 'Molecular Refractivity': 351.37, 'TPSA': 446.86, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 34, 'Chiral Centers': 9, 'Heavy Atoms': 96, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
[{'Molecular Weight': 543.67, 'LogP': 3.85, 'Molecular Refractivity': 145.83, 'TPSA': 151.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 588.71, 'LogP': 2.38, 'Molecular Refractivity': 161.21, 'TPSA': 134.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 540.62, 'LogP': 1.46, 'Molecular Refractivity': 143.12, 'TPSA': 151.93, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 1431.71, 'LogP': 5.57, 'Molecular Refractivity': 374.44, 'TPSA': 449.6, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 50, 'Chiral Centers': 7, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Sulfonic_acid_2']}, {'Molecular Weight': 509.65, 'LogP': 2.84, 'Molecular Refractivity': 141.32, 'TPSA': 110.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CCCN(c3ccncc3)C2)CC1
| 0 |
{'Molecular Weight': 471.45, 'LogP': 5.64, 'Molecular Refractivity': 109.7, 'TPSA': 36.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 581.65, 'LogP': 8.05, 'Molecular Refractivity': 154.77, 'TPSA': 61.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 485.51, 'LogP': 5.82, 'Molecular Refractivity': 127.71, 'TPSA': 63.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.34, 'LogP': 3.2, 'Molecular Refractivity': 78.71, 'TPSA': 56.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 418.39, 'LogP': 4.49, 'Molecular Refractivity': 100.65, 'TPSA': 51.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 540.59, 'LogP': 4.86, 'Molecular Refractivity': 139.73, 'TPSA': 59.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 410.41, 'LogP': 5.49, 'Molecular Refractivity': 100.83, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 641.57, 'LogP': 7.13, 'Molecular Refractivity': 143.95, 'TPSA': 118.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 358.39, 'LogP': 3.9, 'Molecular Refractivity': 86.12, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
| 1 |
{'Molecular Weight': 366.43, 'LogP': 4.99, 'Molecular Refractivity': 110.32, 'TPSA': 97.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['conjugated_nitrile_group']}
|
[{'Molecular Weight': 435.29, 'LogP': 4.72, 'Molecular Refractivity': 109.29, 'TPSA': 120.64, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 557.05, 'LogP': 5.93, 'Molecular Refractivity': 157.25, 'TPSA': 112.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 393.44, 'LogP': 3.41, 'Molecular Refractivity': 111.94, 'TPSA': 74.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'triple_bond']}]
|
[{'Molecular Weight': 333.39, 'LogP': 4.15, 'Molecular Refractivity': 99.54, 'TPSA': 56.27, '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': ['triple_bond']}, {'Molecular Weight': 470.53, 'LogP': 4.0, 'Molecular Refractivity': 123.6, 'TPSA': 127.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2', 'phenol_ester']}, {'Molecular Weight': 345.4, 'LogP': 2.17, 'Molecular Refractivity': 92.35, 'TPSA': 102.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 355.42, 'LogP': 2.39, 'Molecular Refractivity': 98.3, 'TPSA': 88.47, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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'}]
|
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
| 1 |
{'Molecular Weight': 812.02, 'LogP': 4.93, 'Molecular Refractivity': 214.25, 'TPSA': 171.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 11, 'Chiral Centers': 13, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'beta-keto/anhydride']}
|
[{'Molecular Weight': 862.06, 'LogP': 2.68, 'Molecular Refractivity': 216.0, 'TPSA': 226.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 12, 'Chiral Centers': 18, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['>_2_ester_groups']}, {'Molecular Weight': 733.94, 'LogP': 1.79, 'Molecular Refractivity': 186.26, 'TPSA': 193.91, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 7, 'Chiral Centers': 18, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 790.0, 'LogP': 2.75, 'Molecular Refractivity': 200.42, 'TPSA': 199.98, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 18, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 810.47, 'LogP': 5.72, 'Molecular Refractivity': 211.7, 'TPSA': 158.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 6, 'Chiral Centers': 14, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'diketo_group', 'isolated_alkene']}, {'Molecular Weight': 804.03, 'LogP': 4.64, 'Molecular Refractivity': 212.59, 'TPSA': 178.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 14, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}]
|
[{'Molecular Weight': 1121.35, 'LogP': 4.7, 'Molecular Refractivity': 288.74, 'TPSA': 283.34, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 19, 'Chiral Centers': 18, 'Heavy Atoms': 79, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 925.42, 'LogP': 8.29, 'Molecular Refractivity': 231.2, 'TPSA': 179.31, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 14, 'Chiral Centers': 18, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide', 'isolated_alkene']}, {'Molecular Weight': 846.07, 'LogP': 2.76, 'Molecular Refractivity': 216.87, 'TPSA': 201.37, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 15, 'Chiral Centers': 17, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 1015.29, 'LogP': 7.16, 'Molecular Refractivity': 268.01, 'TPSA': 235.97, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group', 'hydroxamic_acid', 'isolated_alkene', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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']}]
|
Oc1ccccc1
| 1 |
{'Molecular Weight': 94.11, 'LogP': 1.39, 'Molecular Refractivity': 28.11, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 17.03, 'LogP': 0.16, 'Molecular Refractivity': 5.02, 'TPSA': 35.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 52.46, 'LogP': 0.13, 'Molecular Refractivity': 8.07, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 138.17, 'LogP': 1.06, 'Molecular Refractivity': 39.02, 'TPSA': 29.46, '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': 60.1, 'LogP': 0.39, 'Molecular Refractivity': 17.35, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 108.14, 'LogP': 1.18, 'Molecular Refractivity': 32.36, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 168.19, 'LogP': 1.68, 'Molecular Refractivity': 45.5, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 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']}, {'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': 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': 213.24, 'LogP': 1.63, 'Molecular Refractivity': 58.93, 'TPSA': 21.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}]
|
CC(C)[C@H](NC(=O)c1cc2ccccc2n1C)C(=O)Nc1nccs1
| 0 |
{'Molecular Weight': 356.45, 'LogP': 3.03, 'Molecular Refractivity': 99.75, 'TPSA': 76.02, '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': 361.03, 'LogP': 1.27, 'Molecular Refractivity': 90.37, 'TPSA': 98.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 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': 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': 294.36, 'LogP': 2.41, 'Molecular Refractivity': 84.69, 'TPSA': 53.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, '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': 368.46, 'LogP': 2.3, 'Molecular Refractivity': 100.74, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 423.56, 'LogP': 3.17, 'Molecular Refractivity': 109.52, 'TPSA': 98.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 467.57, 'LogP': 1.45, 'Molecular Refractivity': 114.9, 'TPSA': 115.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.47, 'LogP': 4.0, 'Molecular Refractivity': 107.59, 'TPSA': 88.52, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 383.86, 'LogP': 4.98, 'Molecular Refractivity': 105.63, 'TPSA': 82.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
COc1ccc(CCNC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1OC
| 0 |
{'Molecular Weight': 460.55, 'LogP': 2.14, 'Molecular Refractivity': 121.1, 'TPSA': 102.01, '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': 441.58, 'LogP': 1.98, 'Molecular Refractivity': 116.51, 'TPSA': 104.81, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 464.44, 'LogP': 3.99, 'Molecular Refractivity': 112.59, 'TPSA': 76.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 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': 231.26, 'LogP': 1.42, 'Molecular Refractivity': 61.99, 'TPSA': 67.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 294.36, 'LogP': 2.41, 'Molecular Refractivity': 84.69, 'TPSA': 53.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 495.65, 'LogP': 3.12, 'Molecular Refractivity': 136.6, 'TPSA': 78.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.55, 'LogP': 1.96, 'Molecular Refractivity': 121.68, 'TPSA': 82.52, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 477.56, 'LogP': 3.0, 'Molecular Refractivity': 123.84, 'TPSA': 96.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 389.8, 'LogP': 2.35, 'Molecular Refractivity': 97.83, 'TPSA': 100.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 473.6, 'LogP': 2.61, 'Molecular Refractivity': 126.58, 'TPSA': 104.81, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCCCCC/C=N/OCCCCCCn1cncc1C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
| 0 |
{'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': 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': 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': 1304.55, 'LogP': -4.39, 'Molecular Refractivity': 335.25, 'TPSA': 516.22, 'Hydrogen Bond_Donors': 18, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 30, 'Chiral Centers': 12, 'Heavy Atoms': 92, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'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': 685.7, 'LogP': -8.88, 'Molecular Refractivity': 163.9, 'TPSA': 392.86, 'Hydrogen Bond_Donors': 15, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}]
|
[{'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': 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': 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': 985.19, 'LogP': -5.56, 'Molecular Refractivity': 242.6, 'TPSA': 418.21, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 17, 'Chiral Centers': 9, 'Heavy Atoms': 66, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['disulphide']}, {'Molecular Weight': 1585.84, 'LogP': -9.06, 'Molecular Refractivity': 385.44, 'TPSA': 637.56, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 26, 'Rotatable Bonds': 15, 'Chiral Centers': 15, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['disulphide']}]
|
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(CC5CCCCC5)C4)c(=O)c3n2)c1
| 0 |
{'Molecular Weight': 526.69, 'LogP': 5.25, 'Molecular Refractivity': 153.38, 'TPSA': 78.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 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': 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': 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': 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': 421.52, 'LogP': 5.12, 'Molecular Refractivity': 117.69, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.47, 'LogP': 5.26, 'Molecular Refractivity': 139.23, 'TPSA': 73.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 446.9, 'LogP': 4.62, 'Molecular Refractivity': 123.4, 'TPSA': 86.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.5, 'LogP': 3.98, 'Molecular Refractivity': 129.99, 'TPSA': 79.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
CCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
| 1 |
{'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': 371.43, 'LogP': 1.1, 'Molecular Refractivity': 94.35, 'TPSA': 120.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 326.4, 'LogP': 2.01, 'Molecular Refractivity': 90.53, 'TPSA': 104.03, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 285.35, 'LogP': 1.94, 'Molecular Refractivity': 81.91, 'TPSA': 73.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 383.52, 'LogP': 0.09, 'Molecular Refractivity': 87.36, 'TPSA': 118.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 456.57, 'LogP': 2.72, 'Molecular Refractivity': 127.88, 'TPSA': 110.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 447.42, 'LogP': 2.78, 'Molecular Refractivity': 110.38, 'TPSA': 97.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 482.61, 'LogP': 3.39, 'Molecular Refractivity': 131.7, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 322.37, 'LogP': 1.41, 'Molecular Refractivity': 79.34, 'TPSA': 75.19, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, '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'}]
|
Cc1cc(=O)oc2cc(Oc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)ccc12
| 0 |
{'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']}
|
[{'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': 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': 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': 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': 308.38, 'LogP': 3.83, 'Molecular Refractivity': 91.64, 'TPSA': 54.19, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 446.9, 'LogP': 4.64, 'Molecular Refractivity': 125.92, 'TPSA': 122.03, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 281.27, 'LogP': 2.14, 'Molecular Refractivity': 77.21, 'TPSA': 85.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 322.82, 'LogP': 4.27, 'Molecular Refractivity': 87.12, 'TPSA': 66.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 378.66, 'LogP': 3.82, 'Molecular Refractivity': 94.84, 'TPSA': 89.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 1 |
{'Molecular Weight': 414.48, 'LogP': 2.48, 'Molecular Refractivity': 110.1, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 378.45, 'LogP': 1.48, 'Molecular Refractivity': 96.81, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 380.42, 'LogP': 0.95, 'Molecular Refractivity': 94.53, 'TPSA': 105.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 389.48, 'LogP': 1.41, 'Molecular Refractivity': 100.76, 'TPSA': 89.95, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 350.4, 'LogP': 0.7, 'Molecular Refractivity': 87.6, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 334.4, 'LogP': 0.86, 'Molecular Refractivity': 85.8, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 642.69, 'LogP': 2.87, 'Molecular Refractivity': 164.15, 'TPSA': 147.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 406.24, 'LogP': 3.05, 'Molecular Refractivity': 91.99, 'TPSA': 109.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.51, 'LogP': 4.31, 'Molecular Refractivity': 112.71, 'TPSA': 63.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 360.41, 'LogP': 1.1, 'Molecular Refractivity': 92.84, 'TPSA': 76.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
| 1 |
{'Molecular Weight': 588.28, 'LogP': 3.57, 'Molecular Refractivity': 126.73, 'TPSA': 128.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 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': 496.63, 'LogP': 3.9, 'Molecular Refractivity': 138.43, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 638.83, 'LogP': 5.91, 'Molecular Refractivity': 148.14, 'TPSA': 79.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 395.57, 'LogP': 2.14, 'Molecular Refractivity': 108.04, 'TPSA': 72.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, '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': 608.66, 'LogP': 3.52, 'Molecular Refractivity': 162.42, 'TPSA': 173.19, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 514.36, 'LogP': 4.3, 'Molecular Refractivity': 126.98, 'TPSA': 105.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 447.31, 'LogP': 4.67, 'Molecular Refractivity': 105.7, 'TPSA': 75.71, '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': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 464.37, 'LogP': 5.21, 'Molecular Refractivity': 121.12, 'TPSA': 74.07, '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'}]
|
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
| 1 |
{'Molecular Weight': 405.43, 'LogP': -0.01, 'Molecular Refractivity': 99.69, 'TPSA': 139.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 347.4, 'LogP': 0.44, 'Molecular Refractivity': 88.73, 'TPSA': 112.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 396.45, 'LogP': 0.59, 'Molecular Refractivity': 94.34, 'TPSA': 113.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 423.47, 'LogP': 0.48, 'Molecular Refractivity': 101.28, 'TPSA': 125.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 363.4, 'LogP': 0.15, 'Molecular Refractivity': 90.39, 'TPSA': 132.96, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 389.43, 'LogP': 0.71, 'Molecular Refractivity': 99.53, 'TPSA': 132.96, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 309.36, 'LogP': 0.73, 'Molecular Refractivity': 77.6, 'TPSA': 98.07, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 307.41, 'LogP': -4.03, 'Molecular Refractivity': 63.27, 'TPSA': 80.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 337.34, 'LogP': 1.66, 'Molecular Refractivity': 94.01, 'TPSA': 135.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 648.94, 'LogP': -2.66, 'Molecular Refractivity': 135.12, 'TPSA': 151.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'quaternary_nitrogen_1']}]
|
O=C(O)c1cccc(NC(=O)c2nc(-n3cnnc3)ccc2Br)c1
| 0 |
{'Molecular Weight': 388.18, 'LogP': 2.38, 'Molecular Refractivity': 88.21, 'TPSA': 110.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 445.55, 'LogP': 2.08, 'Molecular Refractivity': 114.97, 'TPSA': 130.15, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, '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': 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': 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': 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': 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': 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': 403.42, 'LogP': 1.45, 'Molecular Refractivity': 102.47, 'TPSA': 144.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
| 1 |
{'Molecular Weight': 287.41, 'LogP': 4.7, 'Molecular Refractivity': 94.57, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['stilbene']}
|
[{'Molecular Weight': 309.43, 'LogP': 4.01, 'Molecular Refractivity': 91.55, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 275.4, 'LogP': 4.55, 'Molecular Refractivity': 92.06, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 236.27, 'LogP': 3.39, 'Molecular Refractivity': 73.53, 'TPSA': 46.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}, {'Molecular Weight': 331.87, 'LogP': 4.88, 'Molecular Refractivity': 94.39, 'TPSA': 12.47, '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': ['stilbene']}, {'Molecular Weight': 278.42, 'LogP': 4.36, 'Molecular Refractivity': 89.98, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['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': 427.98, 'LogP': 5.83, 'Molecular Refractivity': 129.96, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.51, 'LogP': 5.18, 'Molecular Refractivity': 121.89, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 344.45, 'LogP': 5.42, 'Molecular Refractivity': 98.54, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain']}, {'Molecular Weight': 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[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N
| 1 |
{'Molecular Weight': 311.43, 'LogP': 3.84, 'Molecular Refractivity': 87.32, 'TPSA': 61.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 370.49, 'LogP': 4.19, 'Molecular Refractivity': 101.79, 'TPSA': 60.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'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': 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': 340.51, 'LogP': 5.28, 'Molecular Refractivity': 100.02, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 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': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 316.44, 'LogP': 3.3, 'Molecular Refractivity': 87.65, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 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']}]
|
CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
| 1 |
{'Molecular Weight': 408.88, 'LogP': 1.84, 'Molecular Refractivity': 104.59, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 424.95, 'LogP': 3.17, 'Molecular Refractivity': 111.02, 'TPSA': 79.15, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, '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': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 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': 417.89, 'LogP': 1.94, 'Molecular Refractivity': 109.9, 'TPSA': 95.08, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 398.46, 'LogP': 1.31, 'Molecular Refractivity': 104.11, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 504.49, 'LogP': 1.05, 'Molecular Refractivity': 124.96, 'TPSA': 161.21, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 364.35, 'LogP': -1.23, 'Molecular Refractivity': 89.97, 'TPSA': 134.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, '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'}]
|
CCCCCOc1ccc(/C=c2\sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1OC
| 0 |
{'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': 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': 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': 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': 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': 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': 365.85, 'LogP': 4.06, 'Molecular Refractivity': 94.2, 'TPSA': 86.21, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond', 'thiol_2']}, {'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': 326.81, 'LogP': 4.48, 'Molecular Refractivity': 89.28, 'TPSA': 43.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 349.42, 'LogP': 2.72, 'Molecular Refractivity': 101.11, 'TPSA': 63.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.49, 'LogP': 4.82, 'Molecular Refractivity': 118.82, 'TPSA': 84.71, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1
| 1 |
{'Molecular Weight': 441.4, 'LogP': -0.04, 'Molecular Refractivity': 111.89, 'TPSA': 213.28, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 427.42, 'LogP': 0.67, 'Molecular Refractivity': 110.74, 'TPSA': 191.26, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 458.5, 'LogP': 1.98, 'Molecular Refractivity': 119.29, 'TPSA': 152.69, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 32, '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': 454.45, 'LogP': 0.27, 'Molecular Refractivity': 118.26, 'TPSA': 210.54, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 264.28, 'LogP': 1.02, 'Molecular Refractivity': 70.93, 'TPSA': 124.86, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 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': 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']}]
|
Cc1cc(C(=O)Nc2nnc([C@H]3CC(=O)N(c4ccccc4)C3)o2)c(C)o1
| 0 |
{'Molecular Weight': 366.38, 'LogP': 3.05, 'Molecular Refractivity': 96.59, 'TPSA': 101.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 446.56, 'LogP': 2.72, 'Molecular Refractivity': 128.15, 'TPSA': 91.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 231.26, 'LogP': 1.42, 'Molecular Refractivity': 61.99, 'TPSA': 67.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 336.35, 'LogP': 3.31, 'Molecular Refractivity': 95.92, 'TPSA': 88.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 508.6, 'LogP': 7.16, 'Molecular Refractivity': 147.99, 'TPSA': 72.11, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['ene_rhod_C(13)', 'imine_1', 'Michael_acceptor_1']}, {'Molecular Weight': 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': 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': 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'}]
|
CC(C)c1cc(N)n(C(C)C)n1
| 0 |
{'Molecular Weight': 167.26, 'LogP': 2.17, 'Molecular Refractivity': 51.11, 'TPSA': 43.84, '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': 'None'}
|
[{'Molecular Weight': 339.48, 'LogP': 3.36, 'Molecular Refractivity': 102.25, 'TPSA': 59.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 256.1, 'LogP': 2.01, 'Molecular Refractivity': 64.11, 'TPSA': 90.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 230.31, 'LogP': 3.3, 'Molecular Refractivity': 68.45, 'TPSA': 34.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 558.15, 'LogP': 6.36, 'Molecular Refractivity': 154.16, 'TPSA': 105.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 156.27, 'LogP': 2.44, 'Molecular Refractivity': 47.35, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 307.38, 'LogP': 1.43, 'Molecular Refractivity': 83.76, 'TPSA': 106.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 311.36, 'LogP': 3.98, 'Molecular Refractivity': 79.95, 'TPSA': 68.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 378.66, 'LogP': 3.82, 'Molecular Refractivity': 94.84, 'TPSA': 89.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 414.6, 'LogP': 4.39, 'Molecular Refractivity': 119.35, 'TPSA': 66.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 366.53, 'LogP': 6.14, 'Molecular Refractivity': 111.42, 'TPSA': 41.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
| 1 |
{'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': 255.36, 'LogP': 3.35, 'Molecular Refractivity': 79.23, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 303.83, 'LogP': 4.18, 'Molecular Refractivity': 88.85, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, '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': 269.39, 'LogP': 3.66, 'Molecular Refractivity': 83.97, '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': 469.67, 'LogP': 7.22, 'Molecular Refractivity': 143.98, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 376.38, 'LogP': 4.82, 'Molecular Refractivity': 94.64, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.43, 'LogP': 4.26, 'Molecular Refractivity': 93.59, 'TPSA': 39.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 447.31, 'LogP': 4.67, 'Molecular Refractivity': 105.7, 'TPSA': 75.71, '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': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 328.89, 'LogP': 4.17, 'Molecular Refractivity': 97.81, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 253.14, 'LogP': 3.4, 'Molecular Refractivity': 64.0, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}]
|
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1
| 1 |
{'Molecular Weight': 469.67, 'LogP': 7.22, 'Molecular Refractivity': 143.98, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 501.67, 'LogP': 5.51, 'Molecular Refractivity': 146.34, 'TPSA': 81.0, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 255.36, 'LogP': 3.35, 'Molecular Refractivity': 79.23, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.04, 'LogP': 6.54, 'Molecular Refractivity': 131.73, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.49, 'LogP': 3.99, 'Molecular Refractivity': 106.52, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 266.39, 'LogP': 3.02, 'Molecular Refractivity': 83.8, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 295.38, 'LogP': 4.1, 'Molecular Refractivity': 88.12, 'TPSA': 41.82, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 328.89, 'LogP': 4.17, 'Molecular Refractivity': 97.81, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 360.45, 'LogP': 5.75, 'Molecular Refractivity': 110.85, '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': 'None'}, {'Molecular Weight': 376.38, 'LogP': 4.82, 'Molecular Refractivity': 94.64, 'TPSA': 36.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.64, 'LogP': 7.1, 'Molecular Refractivity': 143.53, 'TPSA': 41.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC12CC3CC(CC(C3)C1)C2
| 0 |
{'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': 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': 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': 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': 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': 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': 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': 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': 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': 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': 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']}]
|
O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
| 1 |
{'Molecular Weight': 339.39, 'LogP': -0.24, 'Molecular Refractivity': 88.27, 'TPSA': 103.29, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 198.22, 'LogP': 0.43, 'Molecular Refractivity': 51.58, 'TPSA': 58.92, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.48, 'LogP': 3.74, 'Molecular Refractivity': 118.67, 'TPSA': 75.74, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 211.26, 'LogP': 1.13, 'Molecular Refractivity': 57.87, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 182.22, 'LogP': 0.73, 'Molecular Refractivity': 49.77, 'TPSA': 49.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 213.28, 'LogP': 0.55, 'Molecular Refractivity': 56.56, 'TPSA': 80.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2']}]
|
[{'Molecular Weight': 558.55, 'LogP': 1.03, 'Molecular Refractivity': 137.34, 'TPSA': 192.47, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor']}, {'Molecular Weight': 326.8, 'LogP': 2.55, 'Molecular Refractivity': 81.45, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 489.44, 'LogP': 3.96, 'Molecular Refractivity': 122.72, 'TPSA': 69.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 447.58, 'LogP': 3.08, 'Molecular Refractivity': 132.87, 'TPSA': 79.2, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_E(186)', 'Aliphatic_long_chain']}, {'Molecular Weight': 452.43, 'LogP': 5.29, 'Molecular Refractivity': 116.66, 'TPSA': 71.45, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['mannich_A(296)']}]
|
Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3nsc(N)n3)[C@H]2SC1
| 1 |
{'Molecular Weight': 666.7, 'LogP': -3.9, 'Molecular Refractivity': 156.81, 'TPSA': 302.21, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_1']}
|
[{'Molecular Weight': 480.57, 'LogP': -1.28, 'Molecular Refractivity': 117.15, 'TPSA': 150.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_2']}, {'Molecular Weight': 546.59, 'LogP': -1.3, 'Molecular Refractivity': 129.56, 'TPSA': 191.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_1']}, {'Molecular Weight': 455.47, 'LogP': -0.62, 'Molecular Refractivity': 106.39, 'TPSA': 173.51, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 752.23, 'LogP': -0.18, 'Molecular Refractivity': 179.0, 'TPSA': 256.9, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_2']}, {'Molecular Weight': 383.41, 'LogP': -0.56, 'Molecular Refractivity': 90.81, 'TPSA': 147.21, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 645.59, 'LogP': -2.83, 'Molecular Refractivity': 142.0, 'TPSA': 310.07, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Sulfonic_acid_2']}, {'Molecular Weight': 520.68, 'LogP': 1.5, 'Molecular Refractivity': 142.57, 'TPSA': 177.71, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 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': 648.94, 'LogP': -2.66, 'Molecular Refractivity': 135.12, 'TPSA': 151.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'quaternary_nitrogen_1']}, {'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']}]
|
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
| 1 |
{'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': 433.5, 'LogP': 2.52, 'Molecular Refractivity': 113.43, 'TPSA': 94.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'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': 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': 420.63, 'LogP': 5.11, 'Molecular Refractivity': 117.81, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 11, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 288.39, 'LogP': 2.58, 'Molecular Refractivity': 80.12, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'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': 426.55, 'LogP': 5.02, 'Molecular Refractivity': 119.85, 'TPSA': 68.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 358.43, 'LogP': 3.66, 'Molecular Refractivity': 99.82, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['keto_keto_gamma(5)', 'isolated_alkene']}, {'Molecular Weight': 614.75, 'LogP': 3.43, 'Molecular Refractivity': 149.33, 'TPSA': 176.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 10, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2']}, {'Molecular Weight': 234.25, 'LogP': 2.12, 'Molecular Refractivity': 63.46, 'TPSA': 55.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}]
|
CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 1 |
{'Molecular Weight': 532.47, 'LogP': 4.46, 'Molecular Refractivity': 139.85, 'TPSA': 64.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)']}
|
[{'Molecular Weight': 531.44, 'LogP': 4.21, 'Molecular Refractivity': 137.6, 'TPSA': 69.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)']}, {'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': 700.79, 'LogP': 4.57, 'Molecular Refractivity': 187.31, 'TPSA': 115.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 12, 'Chiral Centers': 4, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['anil_di_alk_A(478)', 'anil_di_alk_C(246)']}, {'Molecular Weight': 534.49, 'LogP': 4.97, 'Molecular Refractivity': 128.84, 'TPSA': 101.12, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 495.47, 'LogP': 2.31, 'Molecular Refractivity': 125.25, 'TPSA': 126.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_A(478)', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 587.47, 'LogP': 5.92, 'Molecular Refractivity': 141.73, 'TPSA': 81.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 522.09, 'LogP': 5.11, 'Molecular Refractivity': 150.48, 'TPSA': 54.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_E(186)']}, {'Molecular Weight': 510.08, 'LogP': 4.68, 'Molecular Refractivity': 133.77, 'TPSA': 61.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
| 1 |
{'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': 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': 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': 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': 322.15, 'LogP': -0.12, 'Molecular Refractivity': 67.93, 'TPSA': 152.59, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 229.38, 'LogP': 1.47, 'Molecular Refractivity': 38.29, 'TPSA': 66.76, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['alkyl_halide', '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': 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': 283.65, 'LogP': 3.08, 'Molecular Refractivity': 70.43, 'TPSA': 70.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor']}]
|
O=C(CCCCCCNC(=O)c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO
| 0 |
{'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': 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': 385.98, 'LogP': 5.64, 'Molecular Refractivity': 115.71, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 318.34, 'LogP': 3.2, 'Molecular Refractivity': 78.71, 'TPSA': 56.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 459.62, 'LogP': 6.05, 'Molecular Refractivity': 133.45, 'TPSA': 73.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 605.07, 'LogP': 8.47, 'Molecular Refractivity': 168.0, 'TPSA': 107.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 531.49, 'LogP': 4.64, 'Molecular Refractivity': 143.35, 'TPSA': 191.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 412.53, 'LogP': 5.22, 'Molecular Refractivity': 122.25, 'TPSA': 32.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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']}]
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C
| 0 |
{'Molecular Weight': 445.56, 'LogP': 2.78, 'Molecular Refractivity': 121.68, 'TPSA': 88.18, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 570.65, 'LogP': 3.48, 'Molecular Refractivity': 150.73, 'TPSA': 141.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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': 537.62, 'LogP': 5.17, 'Molecular Refractivity': 145.19, 'TPSA': 128.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 614.74, 'LogP': 5.38, 'Molecular Refractivity': 174.87, 'TPSA': 105.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 443.56, 'LogP': 3.85, 'Molecular Refractivity': 132.74, 'TPSA': 69.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 541.13, 'LogP': 6.57, 'Molecular Refractivity': 150.94, 'TPSA': 59.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 545.61, 'LogP': 4.9, 'Molecular Refractivity': 139.44, 'TPSA': 105.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
N#Cc1cc(C23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F
| 0 |
{'Molecular Weight': 339.37, 'LogP': 1.49, 'Molecular Refractivity': 81.76, 'TPSA': 91.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 389.39, 'LogP': 0.97, 'Molecular Refractivity': 100.39, 'TPSA': 123.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 472.54, 'LogP': -0.01, 'Molecular Refractivity': 118.17, 'TPSA': 193.29, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 14, 'Chiral Centers': 5, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 286.34, 'LogP': 1.09, 'Molecular Refractivity': 79.75, 'TPSA': 101.88, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 312.41, 'LogP': 1.29, 'Molecular Refractivity': 84.16, 'TPSA': 90.65, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 674.97, 'LogP': 6.62, 'Molecular Refractivity': 194.38, 'TPSA': 70.08, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 48, 'Formal Charge': 1, 'Total Rings': 7, 'Structural Alerts': ['quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 552.45, 'LogP': 5.7, 'Molecular Refractivity': 117.37, 'TPSA': 78.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 346.39, 'LogP': 1.77, 'Molecular Refractivity': 90.37, 'TPSA': 98.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 429.57, 'LogP': 2.37, 'Molecular Refractivity': 120.63, 'TPSA': 120.37, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aniline', 'Thiocarbonyl_group']}, {'Molecular Weight': 393.35, 'LogP': 0.67, 'Molecular Refractivity': 96.1, 'TPSA': 123.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 435.95, 'LogP': 4.33, 'Molecular Refractivity': 116.24, 'TPSA': 68.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COC(=O)CCC(=O)CN
| 1 |
{'Molecular Weight': 145.16, 'LogP': -0.53, 'Molecular Refractivity': 35.31, 'TPSA': 69.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 215.29, 'LogP': 1.42, 'Molecular Refractivity': 58.4, 'TPSA': 69.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 76.05, 'LogP': -0.96, 'Molecular Refractivity': 14.51, 'TPSA': 75.35, 'Hydrogen Bond_Donors': 3, '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': 195.21, 'LogP': -3.36, 'Molecular Refractivity': 45.04, 'TPSA': 113.18, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 75.07, 'LogP': -0.97, 'Molecular Refractivity': 16.69, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.49, 'LogP': 2.13, 'Molecular Refractivity': 104.6, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 182.22, 'LogP': -0.25, 'Molecular Refractivity': 40.82, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 268.7, 'LogP': 2.74, 'Molecular Refractivity': 66.89, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 282.29, 'LogP': 1.38, 'Molecular Refractivity': 70.61, 'TPSA': 104.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
| 1 |
{'Molecular Weight': 361.4, 'LogP': 4.11, 'Molecular Refractivity': 100.68, 'TPSA': 65.49, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phenol_ester']}
|
[{'Molecular Weight': 437.45, 'LogP': 2.63, 'Molecular Refractivity': 102.42, 'TPSA': 140.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 354.47, 'LogP': 3.09, 'Molecular Refractivity': 101.46, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 340.44, 'LogP': 2.7, 'Molecular Refractivity': 96.84, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 461.56, 'LogP': 5.16, 'Molecular Refractivity': 131.43, 'TPSA': 84.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phenol_ester']}, {'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': 396.35, 'LogP': 3.24, 'Molecular Refractivity': 101.85, 'TPSA': 109.11, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 440.45, 'LogP': 2.83, 'Molecular Refractivity': 117.38, 'TPSA': 95.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 478.54, 'LogP': 5.72, 'Molecular Refractivity': 132.05, 'TPSA': 91.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.41, 'LogP': 3.91, 'Molecular Refractivity': 116.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)']}, {'Molecular Weight': 349.48, 'LogP': 2.66, 'Molecular Refractivity': 94.96, 'TPSA': 66.64, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
O=C(NC1CC1)c1ccc(-n2ncc3ccccc32)s1
| 0 |
{'Molecular Weight': 283.36, 'LogP': 2.98, 'Molecular Refractivity': 79.44, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 306.37, 'LogP': 3.47, 'Molecular Refractivity': 86.33, 'TPSA': 83.18, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 240.31, 'LogP': 2.82, 'Molecular Refractivity': 74.28, 'TPSA': 56.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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': 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': 424.49, 'LogP': 4.82, 'Molecular Refractivity': 118.82, 'TPSA': 84.71, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.93, 'LogP': 5.08, 'Molecular Refractivity': 97.12, 'TPSA': 59.06, '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': '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']}, {'Molecular Weight': 372.46, 'LogP': 4.08, 'Molecular Refractivity': 109.98, 'TPSA': 85.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.