smiles
string | label
int64 | molecular_features
string | most_similar_approved
string | most_similar_unapproved
string |
|---|---|---|---|---|
CC(C)(C)OC(=O)NCCNC(=O)c1ccc2ccc3ccc(C(=O)NCCNC(=O)OC(C)(C)C)nc3c2n1
| 0 |
{'Molecular Weight': 552.63, 'LogP': 3.29, 'Molecular Refractivity': 150.18, 'TPSA': 160.64, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_3']}
|
[{'Molecular Weight': 583.5, 'LogP': 1.17, 'Molecular Refractivity': 142.32, 'TPSA': 182.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['diketo_group', 'phosphor']}, {'Molecular Weight': 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': 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': 749.96, 'LogP': 5.25, 'Molecular Refractivity': 198.55, 'TPSA': 156.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 5, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 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': 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': 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': 457.46, 'LogP': 4.0, 'Molecular Refractivity': 121.15, 'TPSA': 83.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['dyes5A(27)']}, {'Molecular Weight': 796.63, 'LogP': 7.77, 'Molecular Refractivity': 201.13, 'TPSA': 175.86, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}]
|
O=C1CCN(C(=O)Nc2ccc(F)c(C(F)F)c2)[C@@H]2CCCC[C@H]12
| 0 |
{'Molecular Weight': 340.35, 'LogP': 4.13, 'Molecular Refractivity': 82.45, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 2, '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': 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': 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': 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': 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': 262.3, 'LogP': 0.73, 'Molecular Refractivity': 62.49, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 254.33, 'LogP': 3.18, 'Molecular Refractivity': 75.08, 'TPSA': 36.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.49, 'LogP': 4.12, 'Molecular Refractivity': 115.39, 'TPSA': 58.12, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, '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)']}, {'Molecular Weight': 280.28, 'LogP': 1.52, 'Molecular Refractivity': 68.51, 'TPSA': 59.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O
| 1 |
{'Molecular Weight': 475.59, 'LogP': -3.2, 'Molecular Refractivity': 119.63, 'TPSA': 199.73, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 11, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 592.69, 'LogP': -5.36, 'Molecular Refractivity': 144.68, 'TPSA': 269.29, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 13, 'Chiral Centers': 12, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 467.52, 'LogP': -6.3, 'Molecular Refractivity': 108.37, 'TPSA': 268.17, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 6, 'Chiral Centers': 14, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 581.58, 'LogP': -8.16, 'Molecular Refractivity': 132.92, 'TPSA': 336.43, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aldehyde', 'imine_1', 'imine_2']}, {'Molecular Weight': 585.61, 'LogP': -8.42, 'Molecular Refractivity': 131.43, 'TPSA': 331.94, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 10, 'Chiral Centers': 16, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 268.27, 'LogP': -1.18, 'Molecular Refractivity': 64.96, 'TPSA': 112.13, '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': 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']}, {'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': 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': 538.64, 'LogP': -5.98, 'Molecular Refractivity': 130.46, 'TPSA': 271.41, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 761.68, 'LogP': -4.4, 'Molecular Refractivity': 161.79, 'TPSA': 341.25, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 17, 'Chiral Centers': 16, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3']}]
|
CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
| 1 |
{'Molecular Weight': 525.64, 'LogP': -0.65, 'Molecular Refractivity': 127.01, 'TPSA': 172.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 584.68, 'LogP': 1.0, 'Molecular Refractivity': 138.67, 'TPSA': 197.4, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 554.59, 'LogP': -1.2, 'Molecular Refractivity': 129.42, 'TPSA': 215.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 395.42, 'LogP': -0.17, 'Molecular Refractivity': 94.73, 'TPSA': 158.21, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'oxime_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 479.65, 'LogP': 3.01, 'Molecular Refractivity': 127.14, 'TPSA': 94.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 520.68, 'LogP': 1.5, 'Molecular Refractivity': 142.57, 'TPSA': 177.71, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'isolated_alkene', 'Michael_acceptor_1']}, {'Molecular Weight': 501.47, 'LogP': 2.34, 'Molecular Refractivity': 119.99, 'TPSA': 134.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 282.37, 'LogP': 2.05, 'Molecular Refractivity': 79.19, 'TPSA': 70.92, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2', 'thiol_2']}]
|
COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1O
| 0 |
{'Molecular Weight': 409.23, 'LogP': 3.18, 'Molecular Refractivity': 101.28, 'TPSA': 88.1, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_five_het_D(46)', 'Michael_acceptor_1', 'Michael_acceptor_4']}
|
[{'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': 305.29, 'LogP': 1.78, 'Molecular Refractivity': 77.94, 'TPSA': 127.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'conjugated_nitrile_group', 'Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 319.41, 'LogP': 2.92, 'Molecular Refractivity': 87.71, 'TPSA': 57.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['ene_rhod_A(235)', 'Michael_acceptor_1', 'Thiocarbonyl_group']}, {'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}]
|
[{'Molecular Weight': 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': 420.52, 'LogP': 4.8, 'Molecular Refractivity': 118.57, 'TPSA': 81.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_rhod_A(235)', 'conjugated_nitrile_group', 'Michael_acceptor_1', 'Thiocarbonyl_group']}, {'Molecular Weight': 368.41, 'LogP': 2.74, 'Molecular Refractivity': 99.07, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'thioester']}, {'Molecular Weight': 371.44, 'LogP': 2.64, 'Molecular Refractivity': 99.71, 'TPSA': 71.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['ene_rhod_A(235)', 'Michael_acceptor_1', 'Thiocarbonyl_group']}]
|
[Ca+2].[OH-].[OH-]
| 1 |
{'Molecular Weight': 74.09, 'LogP': -0.73, 'Molecular Refractivity': 9.63, 'TPSA': 60.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 58.32, 'LogP': -0.73, 'Molecular Refractivity': 9.63, 'TPSA': 60.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 81.39, 'LogP': -0.12, 'Molecular Refractivity': 0.69, 'TPSA': 28.5, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 120.92, 'LogP': -5.99, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 158.53, 'LogP': -6.37, 'Molecular Refractivity': 5.75, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 136.3, 'LogP': -5.99, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}]
|
[{'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': 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': 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': 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': 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']}]
|
CC(C)(C)OC(=O)N1CC(c2ncc(Br)cn2)C1
| 0 |
{'Molecular Weight': 314.18, 'LogP': 2.57, 'Molecular Refractivity': 70.28, 'TPSA': 55.32, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 359.47, 'LogP': 1.55, 'Molecular Refractivity': 99.65, 'TPSA': 69.64, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'phthalimide']}, {'Molecular Weight': 385.51, 'LogP': 2.09, 'Molecular Refractivity': 106.77, 'TPSA': 69.64, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'phthalimide']}, {'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': 317.22, 'LogP': 2.45, 'Molecular Refractivity': 68.2, 'TPSA': 92.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydantoin', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 298.35, 'LogP': 1.53, 'Molecular Refractivity': 82.09, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 396.47, 'LogP': 1.45, 'Molecular Refractivity': 99.63, 'TPSA': 108.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 193.25, 'LogP': 2.22, 'Molecular Refractivity': 56.02, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 323.39, 'LogP': 2.39, 'Molecular Refractivity': 83.67, 'TPSA': 84.67, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 343.4, 'LogP': 0.77, 'Molecular Refractivity': 82.9, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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']}]
|
Cc1cc(C)c(O)c(/N=N/c2cccc3c2C(c2ccccc2Cl)=NC(C)C(=O)N3)c1
| 0 |
{'Molecular Weight': 432.91, 'LogP': 6.26, 'Molecular Refractivity': 123.38, 'TPSA': 86.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}
|
[{'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 592.76, 'LogP': 6.54, 'Molecular Refractivity': 162.7, 'TPSA': 114.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 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': 382.53, 'LogP': 5.31, 'Molecular Refractivity': 123.62, 'TPSA': 12.05, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 4, 'Structural Alerts': ['pyrrole_A(118)', 'het_pyridiniums_A(39)', 'dyes5A(27)', 'quaternary_nitrogen_1']}]
|
[{'Molecular Weight': 440.75, 'LogP': 4.21, 'Molecular Refractivity': 106.33, 'TPSA': 71.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 521.0, 'LogP': 4.75, 'Molecular Refractivity': 139.21, 'TPSA': 118.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, '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'}, {'Molecular Weight': 409.51, 'LogP': 4.71, 'Molecular Refractivity': 115.65, 'TPSA': 77.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 457.46, 'LogP': 6.88, 'Molecular Refractivity': 128.26, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline', 'Michael_acceptor_1']}]
|
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1
| 1 |
{'Molecular Weight': 487.4, 'LogP': 3.88, 'Molecular Refractivity': 117.26, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide']}
|
[{'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': 434.5, 'LogP': 2.27, 'Molecular Refractivity': 108.53, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 454.97, 'LogP': 3.89, 'Molecular Refractivity': 112.33, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 434.5, 'LogP': 2.42, 'Molecular Refractivity': 108.6, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 436.52, 'LogP': 2.5, 'Molecular Refractivity': 108.62, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, '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': 478.67, 'LogP': 7.18, 'Molecular Refractivity': 137.56, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 476.52, 'LogP': 0.65, 'Molecular Refractivity': 115.66, 'TPSA': 139.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 11, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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']}]
|
O.O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.[Ca+2]
| 1 |
{'Molecular Weight': 610.53, 'LogP': -13.04, 'Molecular Refractivity': 114.24, 'TPSA': 393.21, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 13, 'Chiral Centers': 13, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 414.6, 'LogP': -10.04, 'Molecular Refractivity': 77.99, 'TPSA': 282.56, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.63, 'LogP': -11.69, 'Molecular Refractivity': 85.22, 'TPSA': 345.56, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 234.25, 'LogP': -7.82, 'Molecular Refractivity': 36.12, 'TPSA': 141.28, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.22, 'LogP': -14.08, 'Molecular Refractivity': 36.48, 'TPSA': 246.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 182.17, 'LogP': -3.59, 'Molecular Refractivity': 38.2, 'TPSA': 121.38, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, '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': 509.99, 'LogP': -2.85, 'Molecular Refractivity': 99.94, 'TPSA': 253.37, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['heavy_metal', 'phosphor']}, {'Molecular Weight': 582.6, 'LogP': -0.14, 'Molecular Refractivity': 141.75, 'TPSA': 196.99, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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'}]
|
C[C@@H](CC(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)N1CCOCC1
| 1 |
{'Molecular Weight': 392.54, 'LogP': 3.71, 'Molecular Refractivity': 115.95, 'TPSA': 32.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 477.05, 'LogP': 5.09, 'Molecular Refractivity': 138.0, 'TPSA': 43.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.54, 'LogP': 5.0, 'Molecular Refractivity': 125.32, 'TPSA': 64.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 426.56, 'LogP': 3.96, 'Molecular Refractivity': 126.75, 'TPSA': 55.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 525.63, 'LogP': 5.66, 'Molecular Refractivity': 149.56, 'TPSA': 93.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 377.43, 'LogP': 2.45, 'Molecular Refractivity': 104.37, 'TPSA': 46.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 508.03, 'LogP': 6.73, 'Molecular Refractivity': 135.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 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': 574.1, 'LogP': 4.79, 'Molecular Refractivity': 146.01, 'TPSA': 105.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21
| 1 |
{'Molecular Weight': 232.24, 'LogP': 1.42, 'Molecular Refractivity': 63.37, 'TPSA': 72.19, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 303.32, 'LogP': -0.08, 'Molecular Refractivity': 81.51, 'TPSA': 100.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 320.32, 'LogP': 0.66, 'Molecular Refractivity': 83.68, 'TPSA': 87.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 319.34, 'LogP': 1.27, 'Molecular Refractivity': 85.88, 'TPSA': 74.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 333.36, 'LogP': 1.61, 'Molecular Refractivity': 90.51, 'TPSA': 65.78, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 270.29, 'LogP': 1.93, 'Molecular Refractivity': 75.55, 'TPSA': 69.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 373.41, 'LogP': 3.87, 'Molecular Refractivity': 105.86, 'TPSA': 76.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 210.28, 'LogP': 0.68, 'Molecular Refractivity': 60.3, 'TPSA': 45.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 277.33, 'LogP': 3.22, 'Molecular Refractivity': 83.18, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)']}, {'Molecular Weight': 531.38, 'LogP': 1.8, 'Molecular Refractivity': 111.09, 'TPSA': 148.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CCOC(=O)C1CCCN(C(=O)c2ccc3c(c2)sc2nc(-c4ccc(CC)cc4)cn23)C1
| 0 |
{'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': 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': 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': 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': 427.55, 'LogP': 5.29, 'Molecular Refractivity': 129.35, 'TPSA': 52.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 528.44, 'LogP': 6.33, 'Molecular Refractivity': 148.44, 'TPSA': 53.74, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 413.47, 'LogP': 2.5, 'Molecular Refractivity': 111.4, 'TPSA': 100.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 480.61, 'LogP': 5.26, 'Molecular Refractivity': 132.81, 'TPSA': 73.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
| 1 |
{'Molecular Weight': 487.51, 'LogP': 3.66, 'Molecular Refractivity': 126.25, 'TPSA': 83.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 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': 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': 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': 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'}, {'Molecular Weight': 465.51, 'LogP': 1.85, 'Molecular Refractivity': 126.69, 'TPSA': 111.23, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'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': 526.63, 'LogP': 6.56, 'Molecular Refractivity': 150.15, 'TPSA': 41.49, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 405.47, 'LogP': 5.07, 'Molecular Refractivity': 115.55, 'TPSA': 58.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
C=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@H](OC)C1
| 0 |
{'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': 418.57, 'LogP': 4.59, 'Molecular Refractivity': 115.45, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.55, 'LogP': 4.2, 'Molecular Refractivity': 110.84, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 296.41, 'LogP': 4.03, 'Molecular Refractivity': 86.15, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.48, 'LogP': 1.8, 'Molecular Refractivity': 99.6, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.53, 'LogP': 2.44, 'Molecular Refractivity': 111.44, 'TPSA': 124.29, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'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': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 433.59, 'LogP': 3.64, 'Molecular Refractivity': 118.17, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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': 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']}]
|
N=C(N)NS(=O)(=O)c1ccc(N)cc1
| 1 |
{'Molecular Weight': 214.25, 'LogP': -0.56, 'Molecular Refractivity': 53.09, 'TPSA': 122.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 214.25, 'LogP': 0.09, 'Molecular Refractivity': 51.86, 'TPSA': 89.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 172.21, 'LogP': -0.08, 'Molecular Refractivity': 42.23, 'TPSA': 86.18, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 380.66, 'LogP': 0.82, 'Molecular Refractivity': 76.05, 'TPSA': 118.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 267.31, 'LogP': 1.67, 'Molecular Refractivity': 67.64, 'TPSA': 98.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 250.28, 'LogP': 0.86, 'Molecular Refractivity': 63.69, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}]
|
[{'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': 263.32, 'LogP': 1.14, 'Molecular Refractivity': 69.12, 'TPSA': 85.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 223.64, 'LogP': 0.87, 'Molecular Refractivity': 47.34, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'catechol', 'Sulfonic_acid_2']}, {'Molecular Weight': 465.98, 'LogP': 3.75, 'Molecular Refractivity': 122.63, 'TPSA': 114.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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']}]
|
C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)c(F)c1
| 0 |
{'Molecular Weight': 372.47, 'LogP': 4.08, 'Molecular Refractivity': 102.06, 'TPSA': 61.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}
|
[{'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': 305.42, 'LogP': 3.79, 'Molecular Refractivity': 88.95, 'TPSA': 58.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}, {'Molecular Weight': 416.47, 'LogP': 3.09, 'Molecular Refractivity': 106.73, 'TPSA': 88.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)']}, {'Molecular Weight': 324.38, 'LogP': 2.52, 'Molecular Refractivity': 88.75, 'TPSA': 62.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.57, 'LogP': 1.84, 'Molecular Refractivity': 135.33, 'TPSA': 144.9, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'het-C-het_not_in_ring']}]
|
[{'Molecular Weight': 305.4, 'LogP': 2.11, 'Molecular Refractivity': 80.32, 'TPSA': 66.06, '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': 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': 254.33, 'LogP': 3.18, 'Molecular Refractivity': 75.08, 'TPSA': 36.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 347.44, 'LogP': 2.8, 'Molecular Refractivity': 92.06, 'TPSA': 63.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 344.43, 'LogP': 3.5, 'Molecular Refractivity': 97.52, 'TPSA': 54.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1
| 1 |
{'Molecular Weight': 279.34, 'LogP': 1.81, 'Molecular Refractivity': 77.89, 'TPSA': 87.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 239.31, 'LogP': 1.31, 'Molecular Refractivity': 66.75, 'TPSA': 72.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 303.19, 'LogP': 3.22, 'Molecular Refractivity': 70.6, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 331.47, 'LogP': 1.32, 'Molecular Refractivity': 87.81, 'TPSA': 83.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 166.25, 'LogP': 1.28, 'Molecular Refractivity': 49.5, 'TPSA': 38.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 307.43, 'LogP': 2.39, 'Molecular Refractivity': 88.33, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'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': 653.83, 'LogP': 5.39, 'Molecular Refractivity': 177.31, 'TPSA': 141.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 225.36, 'LogP': 3.1, 'Molecular Refractivity': 65.55, 'TPSA': 32.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 275.78, 'LogP': 1.85, 'Molecular Refractivity': 74.88, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 266.3, 'LogP': 2.66, 'Molecular Refractivity': 69.33, 'TPSA': 64.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
O=S(=O)([O-])[O-].[K+].[K+]
| 1 |
{'Molecular Weight': 174.26, 'LogP': -7.33, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}
|
[{'Molecular Weight': 161.45, 'LogP': -1.34, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 120.37, 'LogP': -1.72, 'Molecular Refractivity': 16.23, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'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': 233.39, 'LogP': -1.72, 'Molecular Refractivity': 16.23, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 136.06, 'LogP': -2.57, 'Molecular Refractivity': 15.58, 'TPSA': 83.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}]
|
[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 319.17, 'LogP': -7.83, 'Molecular Refractivity': 70.65, 'TPSA': 126.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 294.3, 'LogP': -1.75, 'Molecular Refractivity': 65.18, 'TPSA': 94.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 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': 471.5, 'LogP': 0.95, 'Molecular Refractivity': 124.44, 'TPSA': 93.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
| 1 |
{'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': 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': 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': 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': 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': 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': 521.65, 'LogP': 3.85, 'Molecular Refractivity': 144.27, 'TPSA': 128.35, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 436.47, 'LogP': 3.35, 'Molecular Refractivity': 121.06, 'TPSA': 123.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'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': 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': 524.67, 'LogP': 5.35, 'Molecular Refractivity': 153.05, 'TPSA': 77.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
| 1 |
{'Molecular Weight': 410.42, 'LogP': 3.74, 'Molecular Refractivity': 106.01, 'TPSA': 77.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'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': 582.97, 'LogP': 4.32, 'Molecular Refractivity': 141.45, 'TPSA': 119.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 574.99, 'LogP': 4.99, 'Molecular Refractivity': 142.93, 'TPSA': 131.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 426.86, 'LogP': 4.07, 'Molecular Refractivity': 113.52, 'TPSA': 115.57, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 492.59, 'LogP': 5.63, 'Molecular Refractivity': 134.08, 'TPSA': 77.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 567.0, 'LogP': 4.36, 'Molecular Refractivity': 132.66, 'TPSA': 119.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, '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': 521.51, 'LogP': 4.21, 'Molecular Refractivity': 134.42, 'TPSA': 98.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 456.55, 'LogP': 4.3, 'Molecular Refractivity': 131.16, 'TPSA': 79.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C(c1cccc2cc[nH]c12)N(CC1CC1)C1CC1
| 0 |
{'Molecular Weight': 254.33, 'LogP': 3.18, 'Molecular Refractivity': 75.08, 'TPSA': 36.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, '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': 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': 469.97, 'LogP': 2.97, 'Molecular Refractivity': 130.82, 'TPSA': 85.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.42, 'LogP': 2.32, 'Molecular Refractivity': 90.39, 'TPSA': 50.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 416.87, 'LogP': 4.48, 'Molecular Refractivity': 118.28, 'TPSA': 88.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 340.35, 'LogP': 4.13, 'Molecular Refractivity': 82.45, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 505.55, 'LogP': 3.42, 'Molecular Refractivity': 141.26, 'TPSA': 123.31, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 383.86, 'LogP': 4.98, 'Molecular Refractivity': 105.63, 'TPSA': 82.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
NC(CO)(CO)CO
| 1 |
{'Molecular Weight': 121.14, 'LogP': -2.34, 'Molecular Refractivity': 28.18, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 142.2, 'LogP': -0.2, 'Molecular Refractivity': 30.27, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'thiol_2']}, {'Molecular Weight': 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': 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': 307.97, 'LogP': -0.78, 'Molecular Refractivity': 51.62, 'TPSA': 80.92, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['alkyl_halide']}, {'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': 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': 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': 282.29, 'LogP': 1.38, 'Molecular Refractivity': 70.61, 'TPSA': 104.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 310.3, 'LogP': -0.42, 'Molecular Refractivity': 73.37, 'TPSA': 138.45, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 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'}]
|
N=C(N)c1cccc(-c2ncsc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
| 0 |
{'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': 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': 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': 575.69, 'LogP': 5.7, 'Molecular Refractivity': 156.91, 'TPSA': 115.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 615.49, 'LogP': 4.77, 'Molecular Refractivity': 153.27, 'TPSA': 133.99, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 669.78, 'LogP': 3.27, 'Molecular Refractivity': 170.57, 'TPSA': 177.95, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2']}]
|
[{'Molecular Weight': 442.37, 'LogP': 2.63, 'Molecular Refractivity': 103.3, 'TPSA': 145.37, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 602.68, 'LogP': 4.98, 'Molecular Refractivity': 154.24, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, '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': 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': 515.62, 'LogP': 3.56, 'Molecular Refractivity': 143.75, 'TPSA': 130.82, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Thiocarbonyl_group']}]
|
CCOc1ccccc1OC(=O)NC
| 0 |
{'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'}
|
[{'Molecular Weight': 237.3, 'LogP': 1.45, 'Molecular Refractivity': 65.72, 'TPSA': 39.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 152.15, 'LogP': 1.18, 'Molecular Refractivity': 39.45, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 180.16, 'LogP': 1.31, 'Molecular Refractivity': 44.71, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 265.35, 'LogP': 1.99, 'Molecular Refractivity': 76.77, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 293.41, 'LogP': 2.97, 'Molecular Refractivity': 84.22, 'TPSA': 30.93, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'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': 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': 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': 230.06, 'LogP': 1.56, 'Molecular Refractivity': 49.21, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 140.57, 'LogP': 2.15, 'Molecular Refractivity': 36.84, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}]
|
CCCCCCOC(=O)CCC(=O)CN
| 1 |
{'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': 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': 809.13, 'LogP': 7.42, 'Molecular Refractivity': 218.77, 'TPSA': 206.35, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 36, 'Chiral Centers': 0, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['>_2_ester_groups', 'Aliphatic_long_chain']}, {'Molecular Weight': 901.23, 'LogP': 5.75, 'Molecular Refractivity': 238.94, 'TPSA': 267.04, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 0, 'Heavy Atoms': 62, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['>_2_ester_groups', 'Aliphatic_long_chain']}, {'Molecular Weight': 390.52, 'LogP': 3.58, 'Molecular Refractivity': 107.46, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 476.59, 'LogP': 3.64, 'Molecular Refractivity': 123.34, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 282.29, 'LogP': 1.38, 'Molecular Refractivity': 70.61, 'TPSA': 104.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 385.42, 'LogP': 1.3, 'Molecular Refractivity': 101.59, 'TPSA': 98.57, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, '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': 320.34, 'LogP': 1.16, 'Molecular Refractivity': 77.43, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
NCCCNC(=O)c1csc(NC(=O)c2csc(NC(=O)CCCN)n2)n1
| 0 |
{'Molecular Weight': 411.51, 'LogP': 0.61, 'Molecular Refractivity': 105.1, 'TPSA': 165.12, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 331.47, 'LogP': 1.32, 'Molecular Refractivity': 87.81, 'TPSA': 83.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 284.38, 'LogP': 2.17, 'Molecular Refractivity': 76.78, 'TPSA': 67.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 472.55, 'LogP': 1.15, 'Molecular Refractivity': 135.48, 'TPSA': 116.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 525.64, 'LogP': -0.65, 'Molecular Refractivity': 127.01, 'TPSA': 172.46, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, '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': 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'}, {'Molecular Weight': 393.48, 'LogP': 2.07, 'Molecular Refractivity': 106.82, 'TPSA': 108.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 291.38, 'LogP': 1.3, 'Molecular Refractivity': 77.88, 'TPSA': 85.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 336.37, 'LogP': 1.48, 'Molecular Refractivity': 82.74, 'TPSA': 95.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
C[C@H]1CN(CC(C)(C)O)CCN1C(=O)NCC1CC(F)(F)C1
| 0 |
{'Molecular Weight': 319.4, 'LogP': 1.52, 'Molecular Refractivity': 79.98, 'TPSA': 55.81, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 401.43, 'LogP': 1.51, 'Molecular Refractivity': 96.83, 'TPSA': 84.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['halogenated_ring_1']}, {'Molecular Weight': 409.42, 'LogP': 4.79, 'Molecular Refractivity': 100.98, 'TPSA': 40.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 534.43, 'LogP': 4.95, 'Molecular Refractivity': 114.45, 'TPSA': 83.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 419.38, 'LogP': 1.35, 'Molecular Refractivity': 99.88, 'TPSA': 100.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 414.55, 'LogP': 6.15, 'Molecular Refractivity': 125.39, 'TPSA': 55.12, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['stilbene']}]
|
[{'Molecular Weight': 267.37, 'LogP': 0.5, 'Molecular Refractivity': 75.75, 'TPSA': 55.81, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 329.4, 'LogP': 2.09, 'Molecular Refractivity': 90.2, 'TPSA': 94.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 336.34, 'LogP': 2.17, 'Molecular Refractivity': 83.14, 'TPSA': 54.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 278.42, 'LogP': 3.08, 'Molecular Refractivity': 82.41, 'TPSA': 15.27, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
COc1ccc2oc(C(=O)OCC(=O)Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)c(C)c2c1
| 0 |
{'Molecular Weight': 502.55, 'LogP': 2.87, 'Molecular Refractivity': 127.17, 'TPSA': 124.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 383.46, 'LogP': 0.65, 'Molecular Refractivity': 102.49, 'TPSA': 115.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.93, 'LogP': 4.27, 'Molecular Refractivity': 121.37, 'TPSA': 88.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 386.48, 'LogP': 4.64, 'Molecular Refractivity': 113.21, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 464.83, 'LogP': 5.55, 'Molecular Refractivity': 113.24, 'TPSA': 92.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 341.36, 'LogP': 2.87, 'Molecular Refractivity': 92.26, 'TPSA': 73.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.26, 'LogP': 4.27, 'Molecular Refractivity': 98.62, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 463.51, 'LogP': 2.07, 'Molecular Refractivity': 114.92, 'TPSA': 108.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, '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': 413.47, 'LogP': 2.5, 'Molecular Refractivity': 111.4, 'TPSA': 100.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
| 1 |
{'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': 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': 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': 429.13, 'LogP': 6.12, 'Molecular Refractivity': 106.48, 'TPSA': 39.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 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': 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': 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': 267.36, 'LogP': 3.76, 'Molecular Refractivity': 77.82, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 341.31, 'LogP': 5.38, 'Molecular Refractivity': 96.36, 'TPSA': 24.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1
| 1 |
{'Molecular Weight': 452.41, 'LogP': 4.75, 'Molecular Refractivity': 113.56, 'TPSA': 97.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 520.5, 'LogP': 3.4, 'Molecular Refractivity': 127.29, 'TPSA': 113.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 603.52, 'LogP': 3.95, 'Molecular Refractivity': 138.35, 'TPSA': 104.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['halogenated_ring_1']}, {'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': 861.02, 'LogP': 5.35, 'Molecular Refractivity': 215.42, 'TPSA': 195.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 8, 'Chiral Centers': 8, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 706.93, 'LogP': 6.57, 'Molecular Refractivity': 201.77, 'TPSA': 99.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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']}, {'Molecular Weight': 602.68, 'LogP': 4.98, 'Molecular Refractivity': 154.24, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 734.82, 'LogP': 4.75, 'Molecular Refractivity': 190.07, 'TPSA': 195.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
COc1cccc(N2CCNCC2)c1OC
| 0 |
{'Molecular Weight': 222.29, 'LogP': 1.11, 'Molecular Refractivity': 64.63, 'TPSA': 33.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 266.34, 'LogP': 1.12, 'Molecular Refractivity': 74.24, 'TPSA': 42.96, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 399.44, 'LogP': 2.87, 'Molecular Refractivity': 109.23, 'TPSA': 83.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 232.28, 'LogP': 1.86, 'Molecular Refractivity': 67.24, 'TPSA': 54.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 339.39, 'LogP': 3.86, 'Molecular Refractivity': 97.2, 'TPSA': 49.81, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 369.43, 'LogP': 2.74, 'Molecular Refractivity': 106.52, 'TPSA': 117.54, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['anil_di_alk_C(246)']}]
|
[{'Molecular Weight': 219.24, 'LogP': 1.85, 'Molecular Refractivity': 62.41, 'TPSA': 51.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 284.36, 'LogP': 1.9, 'Molecular Refractivity': 83.73, 'TPSA': 41.49, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 216.31, 'LogP': 1.45, 'Molecular Refractivity': 65.21, 'TPSA': 27.03, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 1, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 214.27, 'LogP': 2.54, 'Molecular Refractivity': 65.63, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1
| 1 |
{'Molecular Weight': 242.27, 'LogP': 2.94, 'Molecular Refractivity': 69.27, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 228.25, 'LogP': 2.63, 'Molecular Refractivity': 64.53, 'TPSA': 46.53, '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': 'None'}, {'Molecular Weight': 310.39, 'LogP': 4.45, 'Molecular Refractivity': 91.41, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 254.28, 'LogP': 3.11, 'Molecular Refractivity': 72.37, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 254.28, 'LogP': 3.11, 'Molecular Refractivity': 72.37, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 252.27, 'LogP': 2.86, 'Molecular Refractivity': 70.84, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['keto_keto_beta_A(68)', 'beta-keto/anhydride']}]
|
[{'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': 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': 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'}, {'Molecular Weight': 338.36, 'LogP': 3.74, 'Molecular Refractivity': 93.23, 'TPSA': 83.83, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 307.33, 'LogP': 1.65, 'Molecular Refractivity': 74.14, 'TPSA': 92.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
O=C1C(Cl)=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)N1c1ccc(Cl)c(Cl)c1
| 0 |
{'Molecular Weight': 504.72, 'LogP': 5.16, 'Molecular Refractivity': 117.06, 'TPSA': 43.86, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}
|
[{'Molecular Weight': 384.26, 'LogP': 3.96, 'Molecular Refractivity': 96.39, 'TPSA': 64.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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': 440.75, 'LogP': 4.21, 'Molecular Refractivity': 106.33, 'TPSA': 71.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 437.52, 'LogP': 3.71, 'Molecular Refractivity': 120.18, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 425.27, 'LogP': 5.26, 'Molecular Refractivity': 113.87, 'TPSA': 60.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['ene_five_het_D(46)', 'acyclic_C=C-O', 'Michael_acceptor_1', 'Michael_acceptor_4']}, {'Molecular Weight': 357.77, 'LogP': 4.57, 'Molecular Refractivity': 90.74, 'TPSA': 60.51, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 326.35, 'LogP': 2.41, 'Molecular Refractivity': 89.84, 'TPSA': 67.87, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phthalimide']}]
|
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
| 1 |
{'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': 510.37, 'LogP': 5.67, 'Molecular Refractivity': 133.4, 'TPSA': 88.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 575.69, 'LogP': 5.7, 'Molecular Refractivity': 156.91, 'TPSA': 115.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 363.42, 'LogP': 3.76, 'Molecular Refractivity': 105.69, 'TPSA': 84.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 556.77, 'LogP': 7.05, 'Molecular Refractivity': 159.53, 'TPSA': 88.85, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 18, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 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': 445.52, 'LogP': 3.38, 'Molecular Refractivity': 118.19, 'TPSA': 105.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 592.7, 'LogP': 4.44, 'Molecular Refractivity': 161.61, 'TPSA': 125.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 686.21, 'LogP': 6.23, 'Molecular Refractivity': 178.03, 'TPSA': 141.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 364.4, 'LogP': 3.59, 'Molecular Refractivity': 104.69, 'TPSA': 93.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(=O)O
| 0 |
{'Molecular Weight': 1505.74, 'LogP': -4.66, 'Molecular Refractivity': 389.48, 'TPSA': 641.51, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 46, 'Chiral Centers': 12, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 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': 1646.87, 'LogP': -4.1, 'Molecular Refractivity': 427.56, 'TPSA': 642.98, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 50, 'Chiral Centers': 12, 'Heavy Atoms': 118, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 1322.5, 'LogP': -1.41, 'Molecular Refractivity': 351.07, 'TPSA': 472.13, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 96, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 1856.43, 'LogP': -0.92, 'Molecular Refractivity': 506.27, 'TPSA': 677.52, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 23, 'Rotatable Bonds': 69, 'Chiral Centers': 15, 'Heavy Atoms': 132, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1530.75, 'LogP': -6.79, 'Molecular Refractivity': 388.37, 'TPSA': 683.11, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 50, 'Chiral Centers': 14, 'Heavy Atoms': 108, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 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': 1569.82, 'LogP': -3.07, 'Molecular Refractivity': 415.35, 'TPSA': 615.01, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 112, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
Cc1cc(C2CCCCC2)n(O)c(=O)c1
| 1 |
{'Molecular Weight': 207.27, 'LogP': 2.44, 'Molecular Refractivity': 58.45, 'TPSA': 42.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['N-hydroxyl_pyridine']}
|
[{'Molecular Weight': 150.22, 'LogP': 2.82, 'Molecular Refractivity': 46.93, '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': 185.23, 'LogP': 2.15, 'Molecular Refractivity': 56.78, 'TPSA': 22.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': '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': 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': 308.33, 'LogP': 3.61, 'Molecular Refractivity': 87.73, 'TPSA': 67.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['cumarine']}]
|
[{'Molecular Weight': 160.18, 'LogP': 1.17, 'Molecular Refractivity': 46.39, 'TPSA': 37.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 210.28, 'LogP': 0.68, 'Molecular Refractivity': 60.3, 'TPSA': 45.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 373.41, 'LogP': 3.87, 'Molecular Refractivity': 105.86, 'TPSA': 76.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 323.4, 'LogP': 3.96, 'Molecular Refractivity': 93.18, 'TPSA': 57.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 321.43, 'LogP': 3.4, 'Molecular Refractivity': 95.45, 'TPSA': 46.32, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
| 1 |
{'Molecular Weight': 403.98, 'LogP': 3.94, 'Molecular Refractivity': 113.61, 'TPSA': 29.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 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': 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': 591.78, 'LogP': 8.0, 'Molecular Refractivity': 160.08, 'TPSA': 36.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 343.88, 'LogP': 4.13, 'Molecular Refractivity': 97.28, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 487.05, 'LogP': 5.48, 'Molecular Refractivity': 142.36, 'TPSA': 75.23, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 365.43, 'LogP': 3.13, 'Molecular Refractivity': 104.22, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 446.46, 'LogP': 3.52, 'Molecular Refractivity': 119.42, 'TPSA': 86.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 377.43, 'LogP': -0.04, 'Molecular Refractivity': 93.91, 'TPSA': 97.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cyanate_/aminonitrile_/thiocyanate']}]
|
Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(-n3cnnn3)c2)c1
| 0 |
{'Molecular Weight': 481.56, 'LogP': 3.22, 'Molecular Refractivity': 135.09, 'TPSA': 117.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 776.04, 'LogP': 6.0, 'Molecular Refractivity': 212.55, 'TPSA': 138.02, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 19, 'Chiral Centers': 3, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 505.64, 'LogP': 2.4, 'Molecular Refractivity': 133.23, 'TPSA': 131.19, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 450.32, 'LogP': 1.51, 'Molecular Refractivity': 103.03, 'TPSA': 152.79, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'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': 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': 569.64, 'LogP': 3.09, 'Molecular Refractivity': 144.63, 'TPSA': 143.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 655.77, 'LogP': 6.33, 'Molecular Refractivity': 188.71, 'TPSA': 118.71, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 4, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['aniline']}, {'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': 551.72, 'LogP': 1.99, 'Molecular Refractivity': 155.55, 'TPSA': 164.59, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 611.71, 'LogP': 0.86, 'Molecular Refractivity': 169.85, 'TPSA': 220.97, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O
| 1 |
{'Molecular Weight': 267.28, 'LogP': -4.49, 'Molecular Refractivity': 59.56, 'TPSA': 153.64, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 207.23, 'LogP': -3.26, 'Molecular Refractivity': 47.55, 'TPSA': 104.39, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, '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': 219.28, 'LogP': -1.45, 'Molecular Refractivity': 55.38, 'TPSA': 84.16, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 182.15, 'LogP': -2.24, 'Molecular Refractivity': 34.88, 'TPSA': 90.15, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.22, 'LogP': -2.89, 'Molecular Refractivity': 55.86, 'TPSA': 151.92, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['N-nitroso', 'Oxygen-nitrogen_single_bond']}]
|
[{'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': 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': 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': 476.48, 'LogP': 1.7, 'Molecular Refractivity': 117.04, 'TPSA': 114.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)C[C@@H]1O
| 1 |
{'Molecular Weight': 268.27, 'LogP': -1.18, 'Molecular Refractivity': 64.96, 'TPSA': 112.13, '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': 265.22, 'LogP': -2.89, 'Molecular Refractivity': 55.86, 'TPSA': 151.92, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['N-nitroso', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 475.59, 'LogP': -3.2, 'Molecular Refractivity': 119.63, 'TPSA': 199.73, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 11, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 592.69, 'LogP': -5.36, 'Molecular Refractivity': 144.68, 'TPSA': 269.29, 'Hydrogen Bond_Donors': 11, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 13, 'Chiral Centers': 12, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 176.12, 'LogP': -1.41, 'Molecular Refractivity': 35.26, 'TPSA': 107.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.28, 'LogP': -4.49, 'Molecular Refractivity': 59.56, 'TPSA': 153.64, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'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': 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']}, {'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': 394.38, 'LogP': 0.37, 'Molecular Refractivity': 93.21, 'TPSA': 134.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 4, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCCOC(=O)Cn1cc(I)c(=O)c(I)c1
| 1 |
{'Molecular Weight': 447.01, 'LogP': 2.01, 'Molecular Refractivity': 77.39, 'TPSA': 48.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}
|
[{'Molecular Weight': 556.86, 'LogP': 3.16, 'Molecular Refractivity': 85.86, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 1268.88, 'LogP': 3.45, 'Molecular Refractivity': 209.0, 'TPSA': 194.24, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 597.96, 'LogP': 3.74, 'Molecular Refractivity': 102.39, 'TPSA': 52.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'iodine']}, {'Molecular Weight': 776.87, 'LogP': 4.56, 'Molecular Refractivity': 124.81, 'TPSA': 92.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 570.93, 'LogP': 3.74, 'Molecular Refractivity': 94.13, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'iodine']}]
|
[{'Molecular Weight': 344.15, 'LogP': 2.41, 'Molecular Refractivity': 73.24, 'TPSA': 48.03, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 346.88, 'LogP': 4.6, 'Molecular Refractivity': 95.07, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 531.38, 'LogP': 1.8, 'Molecular Refractivity': 111.09, 'TPSA': 148.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 410.45, 'LogP': 2.61, 'Molecular Refractivity': 109.92, 'TPSA': 77.32, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COc1cc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC
| 0 |
{'Molecular Weight': 430.42, 'LogP': -0.39, 'Molecular Refractivity': 112.05, 'TPSA': 130.97, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 615.4, 'LogP': 3.94, 'Molecular Refractivity': 148.76, 'TPSA': 107.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 693.54, 'LogP': 3.93, 'Molecular Refractivity': 168.75, 'TPSA': 130.19, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms', 'iodine']}, {'Molecular Weight': 273.34, 'LogP': 2.29, 'Molecular Refractivity': 80.19, 'TPSA': 66.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 460.51, 'LogP': 2.43, 'Molecular Refractivity': 117.86, 'TPSA': 119.08, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phthalimide']}]
|
[{'Molecular Weight': 449.53, 'LogP': 3.3, 'Molecular Refractivity': 125.64, 'TPSA': 82.79, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 444.54, 'LogP': 2.36, 'Molecular Refractivity': 119.57, 'TPSA': 103.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, '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': 328.32, 'LogP': 2.2, 'Molecular Refractivity': 87.17, 'TPSA': 78.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 458.31, 'LogP': 3.85, 'Molecular Refractivity': 114.48, 'TPSA': 82.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}]
|
CCCCOc1ccc(OCCCN2CCOCC2)cc1
| 1 |
{'Molecular Weight': 293.41, 'LogP': 2.97, 'Molecular Refractivity': 84.22, 'TPSA': 30.93, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 289.42, 'LogP': 3.92, 'Molecular Refractivity': 86.08, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 279.38, 'LogP': 2.98, 'Molecular Refractivity': 80.63, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 295.85, 'LogP': 4.17, 'Molecular Refractivity': 85.5, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 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': 351.45, 'LogP': 4.9, 'Molecular Refractivity': 102.98, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 437.58, 'LogP': 4.05, 'Molecular Refractivity': 120.8, 'TPSA': 96.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group']}, {'Molecular Weight': 380.49, 'LogP': 4.21, 'Molecular Refractivity': 112.89, 'TPSA': 50.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 303.43, 'LogP': 4.96, 'Molecular Refractivity': 88.35, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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'}]
|
Cc1oc(C2CCN(S(=O)(=O)c3ccc(C(C)C)cc3)CC2)nc1C(=O)N(C)C
| 0 |
{'Molecular Weight': 419.55, 'LogP': 3.38, 'Molecular Refractivity': 110.52, 'TPSA': 83.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 474.59, 'LogP': 1.61, 'Molecular Refractivity': 125.99, 'TPSA': 113.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 450.93, 'LogP': 4.27, 'Molecular Refractivity': 121.37, 'TPSA': 88.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 447.6, 'LogP': 3.88, 'Molecular Refractivity': 122.46, 'TPSA': 71.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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'}]
|
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
| 1 |
{'Molecular Weight': 427.55, 'LogP': 5.29, 'Molecular Refractivity': 129.35, 'TPSA': 52.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 448.95, 'LogP': 5.68, 'Molecular Refractivity': 127.63, 'TPSA': 69.64, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 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': 498.59, 'LogP': 6.51, 'Molecular Refractivity': 150.41, 'TPSA': 78.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.45, 'LogP': 4.99, 'Molecular Refractivity': 103.08, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 416.54, 'LogP': 2.77, 'Molecular Refractivity': 112.45, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 407.47, 'LogP': 4.74, 'Molecular Refractivity': 123.17, 'TPSA': 71.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 524.67, 'LogP': 5.35, 'Molecular Refractivity': 153.05, 'TPSA': 77.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 487.64, 'LogP': 4.52, 'Molecular Refractivity': 144.95, 'TPSA': 54.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
CCN(CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(CN(CC)CC)c1O
| 0 |
{'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': 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': 386.59, 'LogP': 4.9, 'Molecular Refractivity': 111.23, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 645.32, 'LogP': 6.94, 'Molecular Refractivity': 143.42, 'TPSA': 42.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 319.88, 'LogP': 4.81, 'Molecular Refractivity': 96.86, 'TPSA': 28.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.68, 'LogP': 6.17, 'Molecular Refractivity': 143.52, 'TPSA': 59.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 2, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}]
|
[{'Molecular Weight': 492.88, 'LogP': 6.87, 'Molecular Refractivity': 139.84, 'TPSA': 67.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline']}, {'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': 526.42, 'LogP': 2.09, 'Molecular Refractivity': 123.43, 'TPSA': 25.58, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine', 'quaternary_nitrogen_1']}, {'Molecular Weight': 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': 367.53, 'LogP': 5.73, 'Molecular Refractivity': 114.44, 'TPSA': 32.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(Cc1ccc(C(=N)N)cc1)C(=O)N2C
| 0 |
{'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': 527.64, 'LogP': 3.52, 'Molecular Refractivity': 137.94, 'TPSA': 121.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'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': 495.54, 'LogP': 3.07, 'Molecular Refractivity': 127.24, 'TPSA': 97.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 569.66, 'LogP': 4.16, 'Molecular Refractivity': 159.06, 'TPSA': 164.63, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 611.71, 'LogP': 0.86, 'Molecular Refractivity': 169.85, 'TPSA': 220.97, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 15, 'Chiral Centers': 3, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 796.63, 'LogP': 7.77, 'Molecular Refractivity': 201.13, 'TPSA': 175.86, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 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': 538.05, 'LogP': 8.2, 'Molecular Refractivity': 153.27, 'TPSA': 77.24, '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'}]
|
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
| 1 |
{'Molecular Weight': 409.42, 'LogP': 4.79, 'Molecular Refractivity': 100.98, 'TPSA': 40.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 534.43, 'LogP': 4.95, 'Molecular Refractivity': 114.45, 'TPSA': 83.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 381.45, 'LogP': 3.77, 'Molecular Refractivity': 107.23, 'TPSA': 58.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 530.12, 'LogP': 8.12, 'Molecular Refractivity': 147.47, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 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': 508.03, 'LogP': 6.73, 'Molecular Refractivity': 135.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 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': 428.46, 'LogP': 4.48, 'Molecular Refractivity': 110.17, 'TPSA': 61.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 488.53, 'LogP': 4.31, 'Molecular Refractivity': 128.36, 'TPSA': 61.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 504.72, 'LogP': 5.16, 'Molecular Refractivity': 117.06, 'TPSA': 43.86, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}]
|
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)c(-c4c(O)cc(O)c5c(=O)c(O[C@@H]6O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]6O)c(-c6ccc(O)cc6)oc45)c(O)c3c2=O)O[C@H]1C
| 0 |
{'Molecular Weight': 946.82, 'LogP': 2.69, 'Molecular Refractivity': 229.88, 'TPSA': 352.24, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 22, 'Rotatable Bonds': 9, 'Chiral Centers': 10, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 608.55, 'LogP': -1.09, 'Molecular Refractivity': 143.42, 'TPSA': 238.2, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 1449.27, 'LogP': 0.11, 'Molecular Refractivity': 349.29, 'TPSA': 530.49, 'Hydrogen Bond_Donors': 19, 'Hydrogen_Bond Acceptors': 25, 'Rotatable Bonds': 13, 'Chiral Centers': 18, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 12, 'Structural Alerts': 'None'}, {'Molecular Weight': 1058.05, 'LogP': 6.23, 'Molecular Refractivity': 265.1, 'TPSA': 266.66, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 13, 'Chiral Centers': 14, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 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': 650.59, 'LogP': -0.52, 'Molecular Refractivity': 152.97, 'TPSA': 244.27, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 8, 'Chiral Centers': 6, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 864.8, 'LogP': 1.19, 'Molecular Refractivity': 199.12, 'TPSA': 289.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 15, 'Chiral Centers': 11, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['quinone_A(370)', 'ene_one_D(1)', '>_2_ester_groups', 'hydroquinone', 'isolated_alkene']}, {'Molecular Weight': 1357.45, 'LogP': -5.53, 'Molecular Refractivity': 310.99, 'TPSA': 479.2, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 32, 'Rotatable Bonds': 22, 'Chiral Centers': 36, 'Heavy Atoms': 94, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 504.49, 'LogP': 1.05, 'Molecular Refractivity': 124.96, 'TPSA': 161.21, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 680.8, 'LogP': 7.64, 'Molecular Refractivity': 195.56, 'TPSA': 122.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 14, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'stilbene']}]
|
CCOC(=O)C(=CNc1ccc(Cl)c(C(=O)O)c1)C(=O)OCC
| 0 |
{'Molecular Weight': 341.75, 'LogP': 2.46, 'Molecular Refractivity': 83.38, 'TPSA': 101.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'Michael_acceptor_1', 'Michael_acceptor_4']}
|
[{'Molecular Weight': 311.64, 'LogP': 0.26, 'Molecular Refractivity': 68.7, 'TPSA': 156.59, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['diketo_group']}, {'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': 357.32, 'LogP': 2.71, 'Molecular Refractivity': 90.27, 'TPSA': 148.65, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}, {'Molecular Weight': 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': 435.44, 'LogP': -1.17, 'Molecular Refractivity': 95.65, 'TPSA': 201.58, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Sulfonic_acid_2']}]
|
[{'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': 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']}, {'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': 220.06, 'LogP': 2.36, 'Molecular Refractivity': 52.21, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 511.5, 'LogP': 2.19, 'Molecular Refractivity': 120.54, 'TPSA': 150.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}]
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
| 1 |
{'Molecular Weight': 284.75, 'LogP': 3.15, 'Molecular Refractivity': 81.81, 'TPSA': 32.67, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'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': 270.76, 'LogP': 3.63, 'Molecular Refractivity': 81.67, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 335.19, 'LogP': 3.13, 'Molecular Refractivity': 87.96, 'TPSA': 52.9, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 300.75, 'LogP': 3.37, 'Molecular Refractivity': 83.07, 'TPSA': 40.62, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['beta-keto/anhydride']}, {'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': 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': 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': 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': 400.84, 'LogP': 2.21, 'Molecular Refractivity': 93.96, 'TPSA': 95.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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)']}]
|
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C
| 1 |
{'Molecular Weight': 247.28, 'LogP': 0.53, 'Molecular Refractivity': 57.95, 'TPSA': 95.1, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 342.15, 'LogP': -4.78, 'Molecular Refractivity': 42.93, 'TPSA': 240.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 360.17, 'LogP': -5.6, 'Molecular Refractivity': 46.55, 'TPSA': 272.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 174.26, 'LogP': -7.33, 'Molecular Refractivity': 10.47, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 279.32, 'LogP': 2.63, 'Molecular Refractivity': 72.42, 'TPSA': 70.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 502.31, 'LogP': -10.55, 'Molecular Refractivity': 53.53, 'TPSA': 288.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}]
|
[{'Molecular Weight': 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': 284.32, 'LogP': 1.52, 'Molecular Refractivity': 76.73, 'TPSA': 70.65, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 403.33, 'LogP': 2.94, 'Molecular Refractivity': 98.33, 'TPSA': 175.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 368.41, 'LogP': 2.74, 'Molecular Refractivity': 90.41, 'TPSA': 59.73, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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']}]
|
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(Cc3ccccc3)C(=O)CC1)C2=O
| 0 |
{'Molecular Weight': 455.53, 'LogP': 3.8, 'Molecular Refractivity': 117.8, 'TPSA': 89.98, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 527.64, 'LogP': 3.52, 'Molecular Refractivity': 137.94, 'TPSA': 121.88, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 379.5, 'LogP': 4.36, 'Molecular Refractivity': 110.13, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 317.43, 'LogP': 3.24, 'Molecular Refractivity': 90.13, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 412.28, 'LogP': 3.31, 'Molecular Refractivity': 91.29, 'TPSA': 63.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.43, 'LogP': 2.88, 'Molecular Refractivity': 99.03, 'TPSA': 82.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 279.38, 'LogP': 3.74, 'Molecular Refractivity': 84.61, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 590.81, 'LogP': 6.73, 'Molecular Refractivity': 172.72, 'TPSA': 98.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 433.47, 'LogP': 5.82, 'Molecular Refractivity': 112.52, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}]
|
CN(C)CCC(=O)Nc1ccccc1-c1ccc2c3n[nH]cc3c(=O)n(CC(F)(F)F)c2c1
| 0 |
{'Molecular Weight': 457.46, 'LogP': 4.0, 'Molecular Refractivity': 121.15, 'TPSA': 83.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['dyes5A(27)']}
|
[{'Molecular Weight': 631.6, 'LogP': 5.54, 'Molecular Refractivity': 156.2, 'TPSA': 102.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 452.52, 'LogP': 4.82, 'Molecular Refractivity': 133.12, 'TPSA': 104.82, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 463.5, 'LogP': 5.91, 'Molecular Refractivity': 122.48, 'TPSA': 78.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 363.42, 'LogP': 3.76, 'Molecular Refractivity': 105.69, 'TPSA': 84.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 467.45, 'LogP': 4.63, 'Molecular Refractivity': 121.19, 'TPSA': 89.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 420.45, 'LogP': 5.53, 'Molecular Refractivity': 124.63, 'TPSA': 63.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 319.34, 'LogP': 3.58, 'Molecular Refractivity': 91.29, 'TPSA': 50.68, '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': 476.53, 'LogP': 5.4, 'Molecular Refractivity': 131.5, 'TPSA': 68.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 515.62, 'LogP': 3.56, 'Molecular Refractivity': 143.75, 'TPSA': 130.82, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Thiocarbonyl_group']}]
|
O=C1CC[C@H](C(=O)N2CC=C(c3cccc4ccccc34)C2)N1
| 0 |
{'Molecular Weight': 306.37, 'LogP': 2.34, 'Molecular Refractivity': 89.67, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 373.88, 'LogP': 3.33, 'Molecular Refractivity': 104.62, 'TPSA': 67.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 298.35, 'LogP': 1.53, 'Molecular Refractivity': 82.09, 'TPSA': 50.72, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.36, 'LogP': 2.69, 'Molecular Refractivity': 84.24, 'TPSA': 27.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 481.51, 'LogP': 4.63, 'Molecular Refractivity': 134.93, 'TPSA': 123.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 324.38, 'LogP': 2.52, 'Molecular Refractivity': 88.75, 'TPSA': 62.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 323.15, 'LogP': 1.77, 'Molecular Refractivity': 72.83, 'TPSA': 62.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 426.47, 'LogP': 3.09, 'Molecular Refractivity': 109.74, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.44, 'LogP': 4.55, 'Molecular Refractivity': 109.91, 'TPSA': 51.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 416.54, 'LogP': 2.77, 'Molecular Refractivity': 112.45, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COc1ccc(SC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1
| 0 |
{'Molecular Weight': 366.4, 'LogP': -0.04, 'Molecular Refractivity': 90.96, 'TPSA': 113.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 370.31, 'LogP': -1.14, 'Molecular Refractivity': 82.97, 'TPSA': 142.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['>_2_ester_groups']}, {'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': 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': 224.22, 'LogP': -0.71, 'Molecular Refractivity': 56.2, 'TPSA': 84.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'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': 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': 479.65, 'LogP': 3.01, 'Molecular Refractivity': 127.14, 'TPSA': 94.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, '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': 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']}, {'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']}]
|
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
| 1 |
{'Molecular Weight': 305.29, 'LogP': 1.78, 'Molecular Refractivity': 77.94, 'TPSA': 127.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'conjugated_nitrile_group', 'Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 418.45, 'LogP': 2.97, 'Molecular Refractivity': 108.44, 'TPSA': 117.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 479.53, 'LogP': 3.68, 'Molecular Refractivity': 130.12, 'TPSA': 111.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 319.41, 'LogP': 2.92, 'Molecular Refractivity': 87.71, 'TPSA': 57.61, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['ene_rhod_A(235)', 'Michael_acceptor_1', 'Thiocarbonyl_group']}, {'Molecular Weight': 270.21, 'LogP': 3.0, 'Molecular Refractivity': 61.02, 'TPSA': 73.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['acyclic_C=C-O', 'conjugated_nitrile_group', 'Michael_acceptor_1']}, {'Molecular Weight': 360.37, 'LogP': 2.57, 'Molecular Refractivity': 93.02, 'TPSA': 107.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 323.35, 'LogP': 2.66, 'Molecular Refractivity': 90.4, 'TPSA': 78.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['anil_di_alk_furan_B(2)', 'conjugated_nitrile_group', 'Michael_acceptor_1']}, {'Molecular Weight': 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': 495.58, 'LogP': 2.49, 'Molecular Refractivity': 133.91, 'TPSA': 72.8, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 366.37, 'LogP': 3.12, 'Molecular Refractivity': 98.03, 'TPSA': 100.75, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
O=C1NC(=O)C(CC#Cc2ccc(Br)cc2)(S(=O)(=O)c2ccccc2)S1
| 0 |
{'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': 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': 315.68, 'LogP': 4.07, 'Molecular Refractivity': 69.79, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 1, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 222.24, 'LogP': 2.85, 'Molecular Refractivity': 64.29, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['keto_keto_beta_A(68)', 'beta-keto/anhydride']}, {'Molecular Weight': 328.41, 'LogP': -0.14, 'Molecular Refractivity': 85.75, 'TPSA': 148.53, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2']}, {'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': 322.75, 'LogP': 3.39, 'Molecular Refractivity': 89.71, 'TPSA': 61.96, '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': ['phthalimide']}, {'Molecular Weight': 412.28, 'LogP': 3.31, 'Molecular Refractivity': 91.29, 'TPSA': 63.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 1, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 402.52, 'LogP': 2.43, 'Molecular Refractivity': 107.23, 'TPSA': 66.92, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 631.38, 'LogP': 6.0, 'Molecular Refractivity': 148.98, 'TPSA': 112.94, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 374.43, 'LogP': 2.88, 'Molecular Refractivity': 99.03, 'TPSA': 82.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}]
|
CCC1(C)OC(=O)N(C)C1=O
| 1 |
{'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': 141.17, 'LogP': 0.45, 'Molecular Refractivity': 36.16, 'TPSA': 46.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 143.14, 'LogP': 0.37, 'Molecular Refractivity': 33.33, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 218.26, 'LogP': 1.47, 'Molecular Refractivity': 59.71, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydantoin']}, {'Molecular Weight': 224.26, 'LogP': 0.96, 'Molecular Refractivity': 58.38, 'TPSA': 75.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride', 'isolated_alkene']}, {'Molecular Weight': 198.22, 'LogP': 0.5, 'Molecular Refractivity': 49.32, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride']}]
|
[{'Molecular Weight': 378.38, 'LogP': 1.74, 'Molecular Refractivity': 94.46, 'TPSA': 123.19, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 343.32, 'LogP': 4.3, 'Molecular Refractivity': 79.79, 'TPSA': 38.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 535.53, 'LogP': 3.46, 'Molecular Refractivity': 136.68, 'TPSA': 132.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'beta-keto/anhydride']}, {'Molecular Weight': 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': 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']}]
|
CCc1nc(CNc2cc(Cl)ccc2OCC2CCCO2)no1
| 0 |
{'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': 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': 387.44, 'LogP': 1.06, 'Molecular Refractivity': 104.82, 'TPSA': 103.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 274.32, 'LogP': 1.65, 'Molecular Refractivity': 71.98, 'TPSA': 64.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 371.44, 'LogP': 4.58, 'Molecular Refractivity': 110.02, 'TPSA': 58.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 441.53, 'LogP': 1.97, 'Molecular Refractivity': 121.09, 'TPSA': 80.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 377.46, 'LogP': 2.49, 'Molecular Refractivity': 97.73, 'TPSA': 76.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 375.49, 'LogP': 3.01, 'Molecular Refractivity': 104.15, 'TPSA': 76.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}]
|
CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
| 1 |
{'Molecular Weight': 495.75, 'LogP': 6.88, 'Molecular Refractivity': 140.91, 'TPSA': 81.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 23, 'Chiral Centers': 4, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde', 'Aliphatic_long_chain', 'four_member_lactones']}
|
[{'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': 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': 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': 352.47, 'LogP': 3.41, 'Molecular Refractivity': 95.95, 'TPSA': 86.99, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 5, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 302.52, 'LogP': 5.9, 'Molecular Refractivity': 90.66, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 395.7, 'LogP': 8.27, 'Molecular Refractivity': 120.92, 'TPSA': 22.12, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 20, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 538.77, 'LogP': 7.51, 'Molecular Refractivity': 150.39, 'TPSA': 74.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 27, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'phosphor', 'quaternary_nitrogen_2']}, {'Molecular Weight': 440.67, 'LogP': 3.57, 'Molecular Refractivity': 123.45, 'TPSA': 78.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 18, 'Chiral Centers': 2, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}]
|
CCSC1=NC(/C=C/c2ccc(Cl)cc2Cl)=CC(C)(C)N1
| 0 |
{'Molecular Weight': 341.31, 'LogP': 5.38, 'Molecular Refractivity': 96.36, 'TPSA': 24.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 321.16, 'LogP': 3.1, 'Molecular Refractivity': 83.18, 'TPSA': 61.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.26, 'LogP': 3.96, 'Molecular Refractivity': 96.39, 'TPSA': 64.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 592.76, 'LogP': 6.54, 'Molecular Refractivity': 162.7, 'TPSA': 114.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 456.32, 'LogP': 4.25, 'Molecular Refractivity': 111.71, 'TPSA': 90.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 418.45, 'LogP': 2.97, 'Molecular Refractivity': 108.44, 'TPSA': 117.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 457.46, 'LogP': 6.88, 'Molecular Refractivity': 128.26, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline', 'Michael_acceptor_1']}, {'Molecular Weight': 401.46, 'LogP': 3.81, 'Molecular Refractivity': 108.5, 'TPSA': 71.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 432.91, 'LogP': 6.26, 'Molecular Refractivity': 123.38, 'TPSA': 86.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}, {'Molecular Weight': 292.3, 'LogP': 2.92, 'Molecular Refractivity': 67.23, 'TPSA': 50.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, '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'}]
|
Nc1nc(=O)c2c([nH]1)NCC(CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
| 0 |
{'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': 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': 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': 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': 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': 947.01, 'LogP': 1.55, 'Molecular Refractivity': 236.04, 'TPSA': 370.07, 'Hydrogen Bond_Donors': 12, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 35, 'Chiral Centers': 2, 'Heavy Atoms': 67, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['mannich_A(296)', 'Aliphatic_long_chain']}]
|
[{'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': 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': 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': 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': 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']}]
|
O=C1C(Sc2ccccc2)=C[C@@]2(O)CC[C@@H](O)[C@]1(Sc1ccccc1)[C@H]2O
| 0 |
{'Molecular Weight': 400.52, 'LogP': 3.02, 'Molecular Refractivity': 106.62, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 332.31, 'LogP': 2.84, 'Molecular Refractivity': 87.09, 'TPSA': 72.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 424.39, 'LogP': -0.54, 'Molecular Refractivity': 97.47, 'TPSA': 173.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 404.46, 'LogP': 2.15, 'Molecular Refractivity': 103.75, 'TPSA': 90.15, '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': 403.48, 'LogP': 3.72, 'Molecular Refractivity': 111.87, 'TPSA': 48.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.41, 'LogP': 2.42, 'Molecular Refractivity': 92.74, 'TPSA': 109.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 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': 512.12, 'LogP': 5.27, 'Molecular Refractivity': 144.9, 'TPSA': 43.86, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 35, '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'}]
|
O=C(C1CCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
| 0 |
{'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': 268.74, 'LogP': 1.4, 'Molecular Refractivity': 71.04, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 226.24, 'LogP': 0.12, 'Molecular Refractivity': 56.14, 'TPSA': 73.43, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 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': 346.48, 'LogP': 2.54, 'Molecular Refractivity': 97.58, 'TPSA': 66.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 282.41, 'LogP': 1.93, 'Molecular Refractivity': 77.75, 'TPSA': 32.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2
| 1 |
{'Molecular Weight': 1029.28, 'LogP': 9.03, 'Molecular Refractivity': 282.18, 'TPSA': 144.9, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 28, 'Chiral Centers': 2, 'Heavy Atoms': 74, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene', 'quaternary_nitrogen_2']}
|
[{'Molecular Weight': 929.16, 'LogP': 8.07, 'Molecular Refractivity': 255.32, 'TPSA': 126.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 24, 'Chiral Centers': 0, 'Heavy Atoms': 67, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}, {'Molecular Weight': 652.83, 'LogP': 7.45, 'Molecular Refractivity': 186.37, 'TPSA': 55.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 48, 'Formal Charge': 2, 'Total Rings': 8, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 609.74, 'LogP': 6.7, 'Molecular Refractivity': 172.25, 'TPSA': 80.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 45, 'Formal Charge': 1, 'Total Rings': 8, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 778.95, 'LogP': 4.75, 'Molecular Refractivity': 214.08, 'TPSA': 133.87, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 7, 'Chiral Centers': 8, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 929.16, 'LogP': 8.07, 'Molecular Refractivity': 255.32, 'TPSA': 126.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 24, 'Chiral Centers': 4, 'Heavy Atoms': 67, 'Formal Charge': 2, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 750.89, 'LogP': 7.03, 'Molecular Refractivity': 209.09, 'TPSA': 103.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': 'None'}, {'Molecular Weight': 680.8, 'LogP': 7.64, 'Molecular Refractivity': 195.56, 'TPSA': 122.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 14, 'Chiral Centers': 0, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 596.73, 'LogP': 4.75, 'Molecular Refractivity': 161.84, 'TPSA': 138.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 16, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 478.54, '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'}]
|
CC1(C)OC(=O)c2ccc(Nc3ncc(C(=O)O)c(N[C@H](CO)c4ccccc4)n3)cc21
| 0 |
{'Molecular Weight': 434.45, 'LogP': 3.47, 'Molecular Refractivity': 117.05, 'TPSA': 133.67, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 560.49, 'LogP': 5.35, 'Molecular Refractivity': 153.07, 'TPSA': 95.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 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': 480.53, 'LogP': 5.09, 'Molecular Refractivity': 138.15, 'TPSA': 110.85, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 463.56, 'LogP': 1.32, 'Molecular Refractivity': 117.9, 'TPSA': 128.03, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'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': 452.97, 'LogP': 5.58, 'Molecular Refractivity': 126.31, 'TPSA': 90.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 278.31, 'LogP': 3.18, 'Molecular Refractivity': 83.27, 'TPSA': 84.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline', 'hydroquinone']}, {'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': 457.57, 'LogP': 3.55, 'Molecular Refractivity': 123.4, 'TPSA': 78.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 372.45, 'LogP': 1.45, 'Molecular Refractivity': 101.88, 'TPSA': 124.52, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CCc1c(C(=O)NCc2c(C)cc(C)[nH]c2=O)cc(Cl)cc1N(CC)[C@H]1CC[C@@H](N(C)C)CC1
| 0 |
{'Molecular Weight': 487.09, 'LogP': 4.84, 'Molecular Refractivity': 141.29, 'TPSA': 68.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, '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': 495.54, 'LogP': 3.07, 'Molecular Refractivity': 127.24, 'TPSA': 97.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 578.6, 'LogP': 6.79, 'Molecular Refractivity': 147.0, 'TPSA': 39.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 688.61, 'LogP': 5.74, 'Molecular Refractivity': 161.2, 'TPSA': 106.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor', 'quaternary_nitrogen_2']}, {'Molecular Weight': 427.42, 'LogP': 4.34, 'Molecular Refractivity': 117.7, 'TPSA': 38.82, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'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': 616.19, 'LogP': 6.05, 'Molecular Refractivity': 163.28, 'TPSA': 45.25, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 476.53, 'LogP': 5.4, 'Molecular Refractivity': 131.5, 'TPSA': 68.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'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)']}, {'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'}]
|
Nc1ccc(-n2nncc2-c2ccccc2)cc1
| 0 |
{'Molecular Weight': 236.28, 'LogP': 2.52, 'Molecular Refractivity': 71.21, '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': ['anil_no_alk(40)', 'aniline']}
|
[{'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': 373.37, 'LogP': 3.71, 'Molecular Refractivity': 102.52, 'TPSA': 108.47, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 212.25, 'LogP': 2.98, 'Molecular Refractivity': 63.22, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'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': 339.35, 'LogP': 3.65, 'Molecular Refractivity': 91.82, 'TPSA': 81.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 247.26, 'LogP': 2.34, 'Molecular Refractivity': 71.52, 'TPSA': 55.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.45, 'LogP': 4.9, 'Molecular Refractivity': 102.98, 'TPSA': 49.17, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 348.4, 'LogP': 3.57, 'Molecular Refractivity': 100.42, 'TPSA': 85.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['pyrrole_B(29)']}, {'Molecular Weight': 261.29, 'LogP': 2.65, 'Molecular Refractivity': 76.26, 'TPSA': 55.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 295.41, 'LogP': 4.35, 'Molecular Refractivity': 88.92, 'TPSA': 29.02, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CCC1(CC)CC(=O)N(Cc2cncc(C(=O)N[C@H]3CCOc4ccccc43)c2)C(=N)N1
| 0 |
{'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': 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': 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': 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': 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': 451.91, 'LogP': 4.14, 'Molecular Refractivity': 125.11, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2']}]
|
[{'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'}, {'Molecular Weight': 460.53, 'LogP': 3.0, 'Molecular Refractivity': 118.34, 'TPSA': 121.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'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': 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': 637.74, 'LogP': 3.92, 'Molecular Refractivity': 179.18, 'TPSA': 163.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline']}]
|
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2
| 1 |
{'Molecular Weight': 304.41, 'LogP': 2.08, 'Molecular Refractivity': 84.3, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 22, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}
|
[{'Molecular Weight': 290.38, 'LogP': 2.03, 'Molecular Refractivity': 79.43, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 332.46, 'LogP': 2.85, 'Molecular Refractivity': 93.51, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 24, 'Formal Charge': 1, 'Total Rings': 3, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 289.38, 'LogP': 1.93, 'Molecular Refractivity': 79.96, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 275.35, 'LogP': 1.89, 'Molecular Refractivity': 75.09, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 360.47, 'LogP': 2.23, 'Molecular Refractivity': 97.58, 'TPSA': 59.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 4, 'Structural Alerts': ['quaternary_nitrogen_2', 'Three-membered_heterocycle']}]
|
[{'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': 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': 692.98, 'LogP': 5.5, 'Molecular Refractivity': 185.91, 'TPSA': 151.75, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 3, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'heavy_metal', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 310.3, 'LogP': -0.42, 'Molecular Refractivity': 73.37, 'TPSA': 138.45, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 713.72, 'LogP': 2.62, 'Molecular Refractivity': 158.11, 'TPSA': 104.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 8, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'iodine', 'isolated_alkene', 'quaternary_nitrogen_1']}]
|
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
| 1 |
{'Molecular Weight': 504.6, 'LogP': 3.82, 'Molecular Refractivity': 128.27, 'TPSA': 106.97, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 521.05, 'LogP': 4.09, 'Molecular Refractivity': 133.02, 'TPSA': 106.97, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 476.59, 'LogP': 3.64, 'Molecular Refractivity': 123.34, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 34, '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': 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': 564.81, 'LogP': 6.83, 'Molecular Refractivity': 159.15, 'TPSA': 61.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 433.59, 'LogP': 3.64, 'Molecular Refractivity': 118.17, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 470.61, 'LogP': 3.35, 'Molecular Refractivity': 124.44, 'TPSA': 96.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 12, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Three-membered_heterocycle']}, {'Molecular Weight': 461.73, 'LogP': 6.37, 'Molecular Refractivity': 136.0, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 4, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]
|
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
| 1 |
{'Molecular Weight': 1202.63, 'LogP': 3.27, 'Molecular Refractivity': 328.44, 'TPSA': 278.8, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 15, 'Chiral Centers': 12, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['isolated_alkene']}
|
[{'Molecular Weight': 1214.65, 'LogP': 3.44, 'Molecular Refractivity': 332.97, 'TPSA': 278.8, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 16, 'Chiral Centers': 12, 'Heavy Atoms': 86, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['polyene']}, {'Molecular Weight': 1632.29, 'LogP': 1.51, 'Molecular Refractivity': 434.14, 'TPSA': 512.87, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 41, 'Chiral Centers': 11, 'Heavy Atoms': 117, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain']}, {'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': 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': 1255.44, 'LogP': 0.73, 'Molecular Refractivity': 325.48, 'TPSA': 359.98, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 8, 'Chiral Centers': 10, 'Heavy Atoms': 90, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['aniline', 'Polycyclic_aromatic_hydrocarbon_2']}]
|
[{'Molecular Weight': 1242.7, 'LogP': 4.15, 'Molecular Refractivity': 340.19, 'TPSA': 270.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 15, 'Chiral Centers': 12, 'Heavy Atoms': 88, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 1093.46, 'LogP': 4.71, 'Molecular Refractivity': 297.7, 'TPSA': 235.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 12, 'Chiral Centers': 11, 'Heavy Atoms': 78, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 758.86, 'LogP': 1.75, 'Molecular Refractivity': 192.02, 'TPSA': 174.53, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'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']}, {'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']}]
|
CCCC[n+]1c2c(n(C(C)C)c1C)C(=O)c1ccccc1C2=O.[Br-]
| 0 |
{'Molecular Weight': 391.31, 'LogP': 0.24, 'Molecular Refractivity': 87.96, 'TPSA': 42.95, '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': ['quinone_A(370)', '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': 363.89, 'LogP': -0.43, 'Molecular Refractivity': 94.36, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 456.68, 'LogP': 6.17, 'Molecular Refractivity': 143.52, 'TPSA': 59.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 2, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 645.32, 'LogP': 6.94, 'Molecular Refractivity': 143.42, 'TPSA': 42.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 241.29, 'LogP': -0.56, 'Molecular Refractivity': 62.42, 'TPSA': 80.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['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': 399.98, 'LogP': 0.03, 'Molecular Refractivity': 96.22, 'TPSA': 50.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 508.37, 'LogP': 0.81, 'Molecular Refractivity': 118.27, 'TPSA': 70.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_1']}, {'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']}, {'Molecular Weight': 384.0, 'LogP': 2.96, 'Molecular Refractivity': 103.04, 'TPSA': 30.18, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}]
|
CCC[C@H](N)C(=O)N1CCCc2sccc2C1
| 0 |
{'Molecular Weight': 252.38, 'LogP': 2.15, 'Molecular Refractivity': 70.94, 'TPSA': 46.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 211.33, 'LogP': 1.58, 'Molecular Refractivity': 60.63, 'TPSA': 50.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 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': 450.93, 'LogP': 4.27, 'Molecular Refractivity': 121.37, 'TPSA': 88.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 288.4, 'LogP': 1.93, 'Molecular Refractivity': 78.47, 'TPSA': 59.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.36, 'LogP': 1.56, 'Molecular Refractivity': 74.09, 'TPSA': 48.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 345.87, 'LogP': 3.55, 'Molecular Refractivity': 96.27, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.47, 'LogP': 2.19, 'Molecular Refractivity': 96.3, 'TPSA': 92.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'phthalimide']}]
|
CN(C(=O)[C@@H]1C[C@H]1C(=O)N(C)c1ncccc1F)c1ncccc1F
| 0 |
{'Molecular Weight': 346.34, 'LogP': 2.02, 'Molecular Refractivity': 86.81, 'TPSA': 66.4, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 383.46, 'LogP': 0.65, 'Molecular Refractivity': 102.49, 'TPSA': 115.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 362.39, 'LogP': -1.81, 'Molecular Refractivity': 89.32, 'TPSA': 150.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.8, 'LogP': 2.92, 'Molecular Refractivity': 98.01, 'TPSA': 90.68, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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': 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': 352.37, 'LogP': 3.16, 'Molecular Refractivity': 95.87, 'TPSA': 66.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, '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': 405.21, 'LogP': 4.41, 'Molecular Refractivity': 92.49, 'TPSA': 58.12, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 262.3, 'LogP': 0.73, 'Molecular Refractivity': 62.49, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O
| 1 |
{'Molecular Weight': 556.66, 'LogP': 1.32, 'Molecular Refractivity': 149.16, 'TPSA': 176.66, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['mannich_A(296)', 'Michael_acceptor_4']}
|
[{'Molecular Weight': 585.66, 'LogP': 0.51, 'Molecular Refractivity': 154.39, 'TPSA': 205.76, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['catechol', 'Michael_acceptor_4']}, {'Molecular Weight': 457.48, 'LogP': 0.19, 'Molecular Refractivity': 118.0, 'TPSA': 164.63, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_4']}, {'Molecular Weight': 487.51, 'LogP': 0.11, 'Molecular Refractivity': 122.15, 'TPSA': 173.86, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_4', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 558.56, 'LogP': 0.29, 'Molecular Refractivity': 137.94, 'TPSA': 193.73, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['catechol', 'Michael_acceptor_4']}, {'Molecular Weight': 602.64, 'LogP': -0.45, 'Molecular Refractivity': 150.82, 'TPSA': 242.98, 'Hydrogen Bond_Donors': 9, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 10, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring', 'Michael_acceptor_4']}]
|
[{'Molecular Weight': 309.36, 'LogP': 2.23, 'Molecular Refractivity': 82.33, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 515.6, 'LogP': 2.74, 'Molecular Refractivity': 132.07, 'TPSA': 122.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 512.6, 'LogP': 3.35, 'Molecular Refractivity': 135.35, 'TPSA': 127.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 681.84, 'LogP': 0.86, 'Molecular Refractivity': 186.67, 'TPSA': 127.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 19, 'Chiral Centers': 0, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'phthalimide']}, {'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']}]
|
S=[Se]=S
| 1 |
{'Molecular Weight': 143.09, 'LogP': 0.92, 'Molecular Refractivity': 20.94, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 3, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}
|
[{'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': 78.1, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 128.97, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 253.81, 'LogP': 1.77, 'Molecular Refractivity': 28.04, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 17.03, 'LogP': 0.16, 'Molecular Refractivity': 5.02, 'TPSA': 35.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 664.79, 'LogP': -1.12, 'Molecular Refractivity': 148.51, 'TPSA': 159.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2', 'sulphate']}, {'Molecular Weight': 161.23, 'LogP': 2.52, 'Molecular Refractivity': 49.0, 'TPSA': 12.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 167.19, 'LogP': -1.64, 'Molecular Refractivity': 36.33, 'TPSA': 116.27, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['imine_1', 'imine_2', 'Sulfonic_acid_2']}, {'Molecular Weight': 442.75, 'LogP': 5.99, 'Molecular Refractivity': 111.02, 'TPSA': 18.46, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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'}]
|
CN1C(=O)OC(C)(C)C1=O
| 1 |
{'Molecular Weight': 143.14, 'LogP': 0.37, 'Molecular Refractivity': 33.33, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'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': 203.24, 'LogP': 1.33, 'Molecular Refractivity': 56.19, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 198.22, 'LogP': 0.5, 'Molecular Refractivity': 49.32, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['beta-keto/anhydride']}, {'Molecular Weight': 189.21, 'LogP': 1.16, 'Molecular Refractivity': 51.58, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 218.26, 'LogP': 1.47, 'Molecular Refractivity': 59.71, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydantoin']}]
|
[{'Molecular Weight': 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': 193.25, 'LogP': 2.22, 'Molecular Refractivity': 56.02, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 329.29, 'LogP': 3.81, 'Molecular Refractivity': 72.81, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['halogenated_ring_1', 'halogenated_ring_2', 'phthalimide']}, {'Molecular Weight': 269.3, 'LogP': -0.46, 'Molecular Refractivity': 65.08, 'TPSA': 98.74, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond', 'phthalimide']}, {'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']}]
|
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
| 1 |
{'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': 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': 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': 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': 432.48, 'LogP': 1.55, 'Molecular Refractivity': 110.17, 'TPSA': 138.43, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 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']}, {'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']}]
|
CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1
| 1 |
{'Molecular Weight': 411.59, 'LogP': 5.38, 'Molecular Refractivity': 122.72, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phenol_ester']}
|
[{'Molecular Weight': 353.53, 'LogP': 4.11, 'Molecular Refractivity': 108.8, 'TPSA': 43.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 2, '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': 353.51, 'LogP': 4.65, 'Molecular Refractivity': 107.28, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 415.57, 'LogP': 4.11, 'Molecular Refractivity': 120.53, 'TPSA': 81.95, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 309.45, 'LogP': 4.29, 'Molecular Refractivity': 96.73, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 406.24, 'LogP': 3.05, 'Molecular Refractivity': 91.99, 'TPSA': 109.85, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 321.42, 'LogP': 2.4, 'Molecular Refractivity': 89.97, 'TPSA': 93.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring']}, {'Molecular Weight': 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': 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': 565.61, 'LogP': 5.05, 'Molecular Refractivity': 140.99, 'TPSA': 99.18, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
CC(N)Cc1ccc(O)cc1
| 1 |
{'Molecular Weight': 151.21, 'LogP': 1.28, 'Molecular Refractivity': 45.46, 'TPSA': 46.25, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 167.21, 'LogP': 0.77, 'Molecular Refractivity': 46.72, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 153.14, 'LogP': 0.67, 'Molecular Refractivity': 39.48, 'TPSA': 83.55, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'hydroquinone']}, {'Molecular Weight': 209.29, 'LogP': 1.82, 'Molecular Refractivity': 60.84, 'TPSA': 52.49, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 183.21, 'LogP': 0.48, 'Molecular Refractivity': 48.38, 'TPSA': 86.71, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'Molecular Weight': 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': 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': 223.64, 'LogP': 0.87, 'Molecular Refractivity': 47.34, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'catechol', 'Sulfonic_acid_2']}, {'Molecular Weight': 306.34, 'LogP': 1.56, 'Molecular Refractivity': 77.98, 'TPSA': 112.65, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, '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'}, {'Molecular Weight': 324.16, 'LogP': 2.14, 'Molecular Refractivity': 75.75, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['diketo_group']}]
|
O=C(CO)CO
| 1 |
{'Molecular Weight': 90.08, 'LogP': -1.46, 'Molecular Refractivity': 19.18, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 6, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 224.41, 'LogP': -0.43, 'Molecular Refractivity': 39.86, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 77.15, 'LogP': -0.13, 'Molecular Refractivity': 22.91, 'TPSA': 26.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 128.97, 'LogP': -1.61, 'Molecular Refractivity': 10.88, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 61.83, 'LogP': -2.05, 'Molecular Refractivity': 12.41, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 78.0, 'LogP': -2.05, 'Molecular Refractivity': 12.41, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 4, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 140.57, 'LogP': 2.15, 'Molecular Refractivity': 36.84, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}, {'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': 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': 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': 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']}]
|
CN1C2CCC1CC(NC(=O)c1cc(Cl)ccc1O)C2
| 0 |
{'Molecular Weight': 294.78, 'LogP': 2.4, 'Molecular Refractivity': 78.18, 'TPSA': 52.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 312.42, 'LogP': 2.32, 'Molecular Refractivity': 90.39, 'TPSA': 50.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 500.43, 'LogP': 8.64, 'Molecular Refractivity': 132.31, 'TPSA': 23.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 289.38, 'LogP': 1.93, 'Molecular Refractivity': 79.96, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 391.47, 'LogP': 4.41, 'Molecular Refractivity': 113.23, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 265.36, 'LogP': 1.56, 'Molecular Refractivity': 74.09, 'TPSA': 48.72, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 285.35, 'LogP': 1.45, 'Molecular Refractivity': 81.57, 'TPSA': 47.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 496.57, 'LogP': 1.66, 'Molecular Refractivity': 130.82, 'TPSA': 147.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 278.42, 'LogP': 2.95, 'Molecular Refractivity': 78.15, 'TPSA': 41.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 308.43, 'LogP': 4.21, 'Molecular Refractivity': 89.96, 'TPSA': 34.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 1 |
{'Molecular Weight': 236.31, 'LogP': 1.77, 'Molecular Refractivity': 68.92, 'TPSA': 55.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}
|
[{'Molecular Weight': 165.19, 'LogP': 1.45, 'Molecular Refractivity': 46.81, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 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': 299.8, 'LogP': 2.0, 'Molecular Refractivity': 82.54, 'TPSA': 67.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 387.89, 'LogP': 4.0, 'Molecular Refractivity': 108.5, 'TPSA': 35.91, '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': 339.61, 'LogP': 4.71, 'Molecular Refractivity': 107.22, 'TPSA': 32.5, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 193.25, 'LogP': 2.22, 'Molecular Refractivity': 56.02, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 653.83, 'LogP': 5.39, 'Molecular Refractivity': 177.31, 'TPSA': 141.96, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 321.42, 'LogP': 2.4, 'Molecular Refractivity': 89.97, 'TPSA': 93.45, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring']}, {'Molecular Weight': 571.68, 'LogP': 5.49, 'Molecular Refractivity': 161.96, 'TPSA': 106.95, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 465.98, 'LogP': 3.75, 'Molecular Refractivity': 122.63, 'TPSA': 114.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CC(C)Oc1ccccc1N1CCN([C@H]2CC[C@@H](NS(=O)(=O)c3cc(Cl)ccc3F)CC2)CC1
| 0 |
{'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'}
|
[{'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': 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': 427.42, 'LogP': 4.34, 'Molecular Refractivity': 117.7, 'TPSA': 38.82, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 420.53, 'LogP': 4.89, 'Molecular Refractivity': 117.06, 'TPSA': 64.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 572.56, 'LogP': 5.71, 'Molecular Refractivity': 145.74, 'TPSA': 77.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 602.68, 'LogP': 4.98, 'Molecular Refractivity': 154.24, 'TPSA': 90.98, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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'}, {'Molecular Weight': 616.19, 'LogP': 6.05, 'Molecular Refractivity': 163.28, 'TPSA': 45.25, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 6, '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'}]
|
c1ccc(-c2nn3nnnc3c3ccccc23)cc1
| 0 |
{'Molecular Weight': 247.26, 'LogP': 2.34, 'Molecular Refractivity': 71.52, 'TPSA': 55.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 307.4, 'LogP': 3.25, 'Molecular Refractivity': 92.5, 'TPSA': 37.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 209.25, 'LogP': 2.55, 'Molecular Refractivity': 68.07, 'TPSA': 64.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['aniline', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 251.05, 'LogP': 1.57, 'Molecular Refractivity': 70.07, 'TPSA': 62.48, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['heavy_metal']}, {'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': 261.29, 'LogP': 2.65, 'Molecular Refractivity': 76.26, 'TPSA': 55.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 236.28, 'LogP': 2.52, 'Molecular Refractivity': 71.21, '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': ['anil_no_alk(40)', 'aniline']}, {'Molecular Weight': 267.36, 'LogP': 3.76, 'Molecular Refractivity': 77.82, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 276.3, 'LogP': 3.2, 'Molecular Refractivity': 78.63, 'TPSA': 67.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 313.4, 'LogP': 4.6, 'Molecular Refractivity': 97.15, 'TPSA': 30.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
Cc1oc2nc(SCC(=O)NCc3cccnc3)nc(N)c2c1C
| 0 |
{'Molecular Weight': 343.41, 'LogP': 2.23, 'Molecular Refractivity': 92.5, 'TPSA': 106.93, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, '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': 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': 298.3, 'LogP': 2.75, 'Molecular Refractivity': 83.25, 'TPSA': 106.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 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': 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': 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': 429.55, 'LogP': 5.6, 'Molecular Refractivity': 126.7, 'TPSA': 64.11, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 399.93, 'LogP': 5.26, 'Molecular Refractivity': 108.06, 'TPSA': 47.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.46, 'LogP': 3.66, 'Molecular Refractivity': 115.46, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc(CO)c4)nc23)N1
| 0 |
{'Molecular Weight': 407.39, 'LogP': 1.16, 'Molecular Refractivity': 104.52, 'TPSA': 142.77, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydantoin', 'Michael_acceptor_1']}
|
[{'Molecular Weight': 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': 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': 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': 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': 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': 501.47, 'LogP': 2.34, 'Molecular Refractivity': 119.99, 'TPSA': 134.49, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 457.46, 'LogP': 6.88, 'Molecular Refractivity': 128.26, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline', 'Michael_acceptor_1']}, {'Molecular Weight': 457.44, 'LogP': 2.83, 'Molecular Refractivity': 111.56, 'TPSA': 114.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 356.47, 'LogP': 5.09, 'Molecular Refractivity': 111.6, 'TPSA': 36.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O
| 1 |
{'Molecular Weight': 255.27, 'LogP': 2.29, 'Molecular Refractivity': 69.3, 'TPSA': 59.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 260.31, 'LogP': 3.17, 'Molecular Refractivity': 70.24, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 189.21, 'LogP': 1.16, 'Molecular Refractivity': 51.58, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 365.52, 'LogP': 3.66, 'Molecular Refractivity': 107.06, 'TPSA': 23.55, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['biotin_analogue', 'charged_oxygen_or_sulfur_atoms']}, {'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': 446.5, 'LogP': 3.3, 'Molecular Refractivity': 119.49, 'TPSA': 94.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 380.47, 'LogP': 3.31, 'Molecular Refractivity': 107.63, 'TPSA': 100.87, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 279.38, 'LogP': 3.74, 'Molecular Refractivity': 84.61, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.52, 'LogP': 1.91, 'Molecular Refractivity': 96.49, 'TPSA': 52.65, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 290.11, 'LogP': 1.22, 'Molecular Refractivity': 73.94, 'TPSA': 95.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['heavy_metal']}]
|
O=C(CP(c1ccccc1)c1ccccc1)c1cccc(C(=O)CP(c2ccccc2)c2ccccc2)c1
| 0 |
{'Molecular Weight': 530.54, 'LogP': 6.32, 'Molecular Refractivity': 162.98, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}
|
[{'Molecular Weight': 282.45, 'LogP': 4.69, 'Molecular Refractivity': 91.46, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 1, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 309.45, 'LogP': 4.29, 'Molecular Refractivity': 96.73, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 371.52, 'LogP': 6.0, 'Molecular Refractivity': 119.58, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}]
|
[{'Molecular Weight': 225.29, 'LogP': 3.38, 'Molecular Refractivity': 70.09, 'TPSA': 26.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_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'}, {'Molecular Weight': 226.28, 'LogP': 2.44, 'Molecular Refractivity': 67.45, 'TPSA': 55.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 652.92, 'LogP': 5.87, 'Molecular Refractivity': 181.26, 'TPSA': 91.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 565.61, 'LogP': 5.05, 'Molecular Refractivity': 140.99, 'TPSA': 99.18, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}]
|
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
| 1 |
{'Molecular Weight': 1209.42, 'LogP': -1.23, 'Molecular Refractivity': 319.35, 'TPSA': 429.04, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 87, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 1239.45, 'LogP': -1.46, 'Molecular Refractivity': 325.6, 'TPSA': 438.27, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 89, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 1311.47, 'LogP': -2.09, 'Molecular Refractivity': 345.42, 'TPSA': 487.92, 'Hydrogen Bond_Donors': 18, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 95, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1322.5, 'LogP': -1.41, 'Molecular Refractivity': 351.07, 'TPSA': 472.13, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 33, 'Chiral Centers': 9, 'Heavy Atoms': 96, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1025.18, 'LogP': -0.44, 'Molecular Refractivity': 271.42, 'TPSA': 376.47, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 17, 'Chiral Centers': 7, 'Heavy Atoms': 74, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
[{'Molecular Weight': 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': 1505.74, 'LogP': -4.66, 'Molecular Refractivity': 389.48, 'TPSA': 641.51, 'Hydrogen Bond_Donors': 20, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 46, 'Chiral Centers': 12, 'Heavy Atoms': 107, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1041.22, 'LogP': 1.79, 'Molecular Refractivity': 281.21, 'TPSA': 311.57, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 14, 'Chiral Centers': 7, 'Heavy Atoms': 76, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 1058.64, 'LogP': -0.59, 'Molecular Refractivity': 278.75, 'TPSA': 384.76, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 17, 'Chiral Centers': 7, 'Heavy Atoms': 75, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1186.42, 'LogP': -0.79, 'Molecular Refractivity': 312.04, 'TPSA': 392.85, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 16, 'Chiral Centers': 11, 'Heavy Atoms': 85, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
O=C(Nc1ccc(Cl)cc1Cl)[C@@H]1CCCN1c1nccc(C(F)(F)F)n1
| 0 |
{'Molecular Weight': 405.21, 'LogP': 4.41, 'Molecular Refractivity': 92.49, 'TPSA': 58.12, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 26, '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': 276.21, 'LogP': 3.21, 'Molecular Refractivity': 61.57, 'TPSA': 72.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 315.59, 'LogP': 5.29, 'Molecular Refractivity': 80.56, 'TPSA': 41.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 307.29, 'LogP': 2.23, 'Molecular Refractivity': 74.47, 'TPSA': 111.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond', 'phenol_ester']}, {'Molecular Weight': 450.93, 'LogP': 4.27, 'Molecular Refractivity': 121.37, 'TPSA': 88.93, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 434.25, 'LogP': 5.14, 'Molecular Refractivity': 100.95, 'TPSA': 54.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.47, 'LogP': 3.35, 'Molecular Refractivity': 104.59, 'TPSA': 70.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 469.33, 'LogP': 5.74, 'Molecular Refractivity': 125.63, 'TPSA': 94.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.49, 'LogP': 4.12, 'Molecular Refractivity': 115.39, 'TPSA': 58.12, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 443.34, 'LogP': 4.18, 'Molecular Refractivity': 106.12, 'TPSA': 84.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
| 0 |
{'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': 386.53, 'LogP': 4.66, 'Molecular Refractivity': 106.44, 'TPSA': 60.44, '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': 'None'}, {'Molecular Weight': 414.59, 'LogP': 5.29, 'Molecular Refractivity': 115.62, 'TPSA': 60.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 458.6, 'LogP': 3.54, 'Molecular Refractivity': 122.99, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 384.52, 'LogP': 4.58, 'Molecular Refractivity': 106.41, 'TPSA': 60.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 374.48, 'LogP': 1.8, 'Molecular Refractivity': 99.6, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 454.7, 'LogP': 6.84, 'Molecular Refractivity': 133.66, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['aldehyde', 'Michael_acceptor_1']}, {'Molecular Weight': 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': 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']}]
|
CC/N=C(\NCC)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCCN/C(=N/CC)NCC)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
| 1 |
{'Molecular Weight': 1570.35, 'LogP': 2.27, 'Molecular Refractivity': 428.77, 'TPSA': 451.49, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 44, 'Chiral Centers': 10, 'Heavy Atoms': 112, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}
|
[{'Molecular Weight': 1416.09, 'LogP': 1.17, 'Molecular Refractivity': 377.18, 'TPSA': 424.98, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1632.29, 'LogP': 1.51, 'Molecular Refractivity': 434.14, 'TPSA': 512.87, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 41, 'Chiral Centers': 11, 'Heavy Atoms': 117, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1431.06, 'LogP': -0.51, 'Molecular Refractivity': 377.73, 'TPSA': 495.67, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 102, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1646.87, 'LogP': -4.1, 'Molecular Refractivity': 427.56, 'TPSA': 642.98, 'Hydrogen Bond_Donors': 23, 'Hydrogen_Bond Acceptors': 21, 'Rotatable Bonds': 50, 'Chiral Centers': 12, 'Heavy Atoms': 118, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 1535.3, 'LogP': 3.08, 'Molecular Refractivity': 417.36, 'TPSA': 420.29, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 18, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 110, 'Formal Charge': 0, 'Total Rings': 7, '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': 2628.06, 'LogP': -3.44, 'Molecular Refractivity': 692.85, 'TPSA': 934.66, 'Hydrogen Bond_Donors': 33, 'Hydrogen_Bond Acceptors': 31, 'Rotatable Bonds': 78, 'Chiral Centers': 20, 'Heavy Atoms': 188, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1856.43, 'LogP': -0.92, 'Molecular Refractivity': 506.27, 'TPSA': 677.52, 'Hydrogen Bond_Donors': 24, 'Hydrogen_Bond Acceptors': 23, 'Rotatable Bonds': 69, 'Chiral Centers': 15, 'Heavy Atoms': 132, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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']}]
|
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 1 |
{'Molecular Weight': 182.17, 'LogP': -3.59, 'Molecular Refractivity': 38.2, 'TPSA': 121.38, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 182.17, 'LogP': -3.59, 'Molecular Refractivity': 38.2, 'TPSA': 121.38, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'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': 234.25, 'LogP': -7.82, 'Molecular Refractivity': 36.12, 'TPSA': 141.28, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 4, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 610.53, 'LogP': -13.04, 'Molecular Refractivity': 114.24, 'TPSA': 393.21, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 13, 'Chiral Centers': 13, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 414.6, 'LogP': -10.04, 'Molecular Refractivity': 77.99, 'TPSA': 282.56, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 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': 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': 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']}]
|
CCCn1c(-c2ccc(-c3ccccc3)cc2)c(C(C)=O)n2c3ccccc3nc12
| 0 |
{'Molecular Weight': 393.49, 'LogP': 6.24, 'Molecular Refractivity': 121.86, 'TPSA': 39.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, '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': 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': 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': 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': 498.59, 'LogP': 6.51, 'Molecular Refractivity': 150.41, 'TPSA': 78.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 443.98, 'LogP': 7.12, 'Molecular Refractivity': 130.86, 'TPSA': 46.92, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.92, 'LogP': 5.26, 'Molecular Refractivity': 114.9, 'TPSA': 56.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 406.46, 'LogP': 3.66, 'Molecular Refractivity': 115.46, 'TPSA': 60.13, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
Cc1cccc[n+]1CCCCCCCCCC[n+]1ccccc1C.[Br-].[Br-]
| 0 |
{'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': 304.54, 'LogP': 6.46, 'Molecular Refractivity': 96.95, 'TPSA': 3.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 1, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 456.68, 'LogP': 6.17, 'Molecular Refractivity': 143.52, 'TPSA': 59.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 2, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 628.31, 'LogP': 9.55, 'Molecular Refractivity': 168.92, 'TPSA': 80.26, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 30, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain', 'heavy_metal', 'isolated_alkene']}, {'Molecular Weight': 241.29, 'LogP': -0.56, 'Molecular Refractivity': 62.42, 'TPSA': 80.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 318.57, 'LogP': 6.57, 'Molecular Refractivity': 103.58, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 14, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 1, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_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']}, {'Molecular Weight': 391.31, 'LogP': 0.24, 'Molecular Refractivity': 87.96, 'TPSA': 42.95, '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': ['quinone_A(370)', 'quaternary_nitrogen_1']}, {'Molecular Weight': 384.0, 'LogP': 2.96, 'Molecular Refractivity': 103.04, 'TPSA': 30.18, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 16, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 396.29, 'LogP': 0.55, 'Molecular Refractivity': 95.82, 'TPSA': 37.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 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']}]
|
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
| 1 |
{'Molecular Weight': 575.69, 'LogP': 5.7, 'Molecular Refractivity': 156.91, 'TPSA': 115.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 363.42, 'LogP': 3.76, 'Molecular Refractivity': 105.69, 'TPSA': 84.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 524.69, 'LogP': 4.82, 'Molecular Refractivity': 147.46, 'TPSA': 108.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 586.69, 'LogP': 4.09, 'Molecular Refractivity': 159.95, 'TPSA': 114.2, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 652.92, 'LogP': 5.87, 'Molecular Refractivity': 181.26, 'TPSA': 91.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 445.52, 'LogP': 3.38, 'Molecular Refractivity': 118.19, 'TPSA': 105.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
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