smiles
string | label
int64 | molecular_features
string | most_similar_approved
string | most_similar_unapproved
string |
|---|---|---|---|---|
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1
| 1 |
{'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': 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': 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': 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': 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': 627.75, 'LogP': 5.81, 'Molecular Refractivity': 177.1, 'TPSA': 151.53, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 46, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
[{'Molecular Weight': 584.68, 'LogP': 3.95, 'Molecular Refractivity': 165.88, 'TPSA': 143.14, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 403.42, 'LogP': 1.45, 'Molecular Refractivity': 102.47, 'TPSA': 144.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 441.51, 'LogP': 3.05, 'Molecular Refractivity': 117.59, 'TPSA': 89.87, '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': 414.51, 'LogP': 4.02, 'Molecular Refractivity': 126.06, 'TPSA': 65.77, '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': ['Michael_acceptor_1']}]
|
NCCCCNCCCNC(=O)c1csc(-c2csc(CCNC(=O)[C@@H](N)CCCCN)n2)n1
| 0 |
{'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': 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': 685.7, 'LogP': -8.88, 'Molecular Refractivity': 163.9, 'TPSA': 392.86, 'Hydrogen Bond_Donors': 15, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 472.54, 'LogP': -0.01, 'Molecular Refractivity': 118.17, 'TPSA': 193.29, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 14, 'Chiral Centers': 5, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 404.47, 'LogP': 3.63, 'Molecular Refractivity': 111.8, 'TPSA': 104.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'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': 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': 210.28, 'LogP': -0.43, 'Molecular Refractivity': 56.61, 'TPSA': 96.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 434.54, 'LogP': 0.51, 'Molecular Refractivity': 112.17, 'TPSA': 105.7, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 950.25, 'LogP': 2.2, 'Molecular Refractivity': 260.44, 'TPSA': 264.97, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 29, 'Chiral Centers': 5, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'triple_bond']}]
|
N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
| 1 |
{'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': 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': 477.48, 'LogP': 0.98, 'Molecular Refractivity': 126.05, 'TPSA': 207.3, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['triple_bond']}, {'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': 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': 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': 405.5, 'LogP': 2.14, 'Molecular Refractivity': 108.1, 'TPSA': 123.66, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 583.76, 'LogP': 2.64, 'Molecular Refractivity': 157.03, 'TPSA': 146.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 15, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 571.77, 'LogP': 5.03, 'Molecular Refractivity': 155.99, 'TPSA': 96.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 2, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 600.76, 'LogP': 0.32, 'Molecular Refractivity': 164.7, 'TPSA': 215.1, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 401.51, 'LogP': -1.63, 'Molecular Refractivity': 104.98, 'TPSA': 162.65, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3c(F)cccc3F)nn2)=C(O)c2ccccc2S1(=O)=O
| 0 |
{'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']}
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[{'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': 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': 371.83, 'LogP': 2.3, 'Molecular Refractivity': 86.69, 'TPSA': 99.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 520.62, 'LogP': 3.42, 'Molecular Refractivity': 138.19, 'TPSA': 119.31, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 556.98, 'LogP': 4.17, 'Molecular Refractivity': 128.58, 'TPSA': 132.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 460.52, 'LogP': 3.32, 'Molecular Refractivity': 127.9, 'TPSA': 112.79, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'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': 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': 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'}]
|
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1
| 1 |
{'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': 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': 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': 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': 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': 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': 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']}]
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Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1
| 0 |
{'Molecular Weight': 338.8, 'LogP': 3.6, 'Molecular Refractivity': 94.81, 'TPSA': 59.28, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 442.48, 'LogP': 4.56, 'Molecular Refractivity': 128.07, 'TPSA': 114.59, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_one_fives(89)', 'catechol', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 386.48, 'LogP': 4.64, 'Molecular Refractivity': 113.21, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.34, 'LogP': 3.2, 'Molecular Refractivity': 78.71, 'TPSA': 56.84, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 462.73, 'LogP': 4.54, 'Molecular Refractivity': 109.91, 'TPSA': 84.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 449.53, 'LogP': 3.3, 'Molecular Refractivity': 125.64, 'TPSA': 82.79, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 496.78, 'LogP': 5.61, 'Molecular Refractivity': 126.19, 'TPSA': 92.78, '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': ['Aliphatic_long_chain', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 332.41, 'LogP': 3.21, 'Molecular Refractivity': 98.99, 'TPSA': 42.65, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'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'}]
|
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1OCCc1ccccc1
| 0 |
{'Molecular Weight': 364.35, 'LogP': -1.23, 'Molecular Refractivity': 89.97, 'TPSA': 134.01, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 408.88, 'LogP': 1.84, 'Molecular Refractivity': 104.59, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 359.35, 'LogP': 0.76, 'Molecular Refractivity': 84.55, 'TPSA': 122.91, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 529.46, 'LogP': 1.66, 'Molecular Refractivity': 125.21, 'TPSA': 158.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 6, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phosphor']}, {'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': 438.44, 'LogP': 0.93, 'Molecular Refractivity': 112.31, 'TPSA': 149.08, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 360.3, 'LogP': 0.9, 'Molecular Refractivity': 85.81, 'TPSA': 107.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 436.42, 'LogP': 1.08, 'Molecular Refractivity': 114.94, 'TPSA': 128.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C#CCN(C)CCc1ccc(Br)cc1
| 0 |
{'Molecular Weight': 252.16, 'LogP': 2.56, 'Molecular Refractivity': 64.18, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}
|
[{'Molecular Weight': 159.23, 'LogP': 1.75, 'Molecular Refractivity': 51.61, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 376.14, 'LogP': 4.56, 'Molecular Refractivity': 84.59, 'TPSA': 29.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 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': 498.66, 'LogP': 5.26, 'Molecular Refractivity': 146.98, 'TPSA': 73.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 384.32, 'LogP': 2.86, 'Molecular Refractivity': 93.37, 'TPSA': 53.16, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Oxygen-nitrogen_single_bond', 'Thiocarbonyl_group']}, {'Molecular Weight': 458.58, 'LogP': 3.34, 'Molecular Refractivity': 121.74, 'TPSA': 76.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 354.2, 'LogP': 1.58, 'Molecular Refractivity': 81.96, 'TPSA': 87.24, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 266.57, 'LogP': 1.95, 'Molecular Refractivity': 60.18, 'TPSA': 32.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 388.31, 'LogP': 5.15, 'Molecular Refractivity': 97.15, 'TPSA': 53.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1
| 1 |
{'Molecular Weight': 401.47, 'LogP': 1.96, 'Molecular Refractivity': 115.1, 'TPSA': 79.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 228.22, 'LogP': 0.18, 'Molecular Refractivity': 59.37, 'TPSA': 88.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 832.0, 'LogP': 8.04, 'Molecular Refractivity': 232.58, 'TPSA': 220.11, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 22, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 604.64, 'LogP': 2.37, 'Molecular Refractivity': 162.96, 'TPSA': 146.84, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.44, 'LogP': 1.58, 'Molecular Refractivity': 109.4, 'TPSA': 98.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 351.48, 'LogP': 3.04, 'Molecular Refractivity': 102.37, 'TPSA': 53.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 447.42, 'LogP': 2.78, 'Molecular Refractivity': 110.38, 'TPSA': 97.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
| 1 |
{'Molecular Weight': 499.71, 'LogP': 3.4, 'Molecular Refractivity': 130.44, 'TPSA': 123.93, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 10, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}
|
[{'Molecular Weight': 392.58, 'LogP': 4.48, 'Molecular Refractivity': 108.65, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 408.58, 'LogP': 3.45, 'Molecular Refractivity': 110.04, 'TPSA': 97.99, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 11, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.58, 'LogP': 4.48, 'Molecular Refractivity': 108.65, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 10, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 386.66, 'LogP': 7.39, 'Molecular Refractivity': 119.05, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 370.53, 'LogP': 4.5, 'Molecular Refractivity': 105.96, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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']}]
|
CCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1
| 0 |
{'Molecular Weight': 454.59, 'LogP': 2.19, 'Molecular Refractivity': 118.89, 'TPSA': 92.28, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 446.56, 'LogP': 2.72, 'Molecular Refractivity': 128.15, 'TPSA': 91.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 335.47, 'LogP': 2.07, 'Molecular Refractivity': 94.32, 'TPSA': 65.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 361.37, 'LogP': 1.54, 'Molecular Refractivity': 95.04, 'TPSA': 75.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 482.61, 'LogP': 3.39, 'Molecular Refractivity': 131.7, 'TPSA': 95.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 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': 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': 352.5, 'LogP': 1.79, 'Molecular Refractivity': 95.77, 'TPSA': 56.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 729.89, 'LogP': 7.05, 'Molecular Refractivity': 200.73, 'TPSA': 89.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
O=C1C=CC2C(=C1)Oc1cc(O)ccc1C21OC(=O)c2ccccc21
| 1 |
{'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': 226.23, 'LogP': 2.23, 'Molecular Refractivity': 62.45, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 17, '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': 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': 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': 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': 365.43, 'LogP': 3.33, 'Molecular Refractivity': 101.99, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['keto_keto_gamma(5)']}, {'Molecular Weight': 247.25, 'LogP': 2.57, 'Molecular Refractivity': 65.15, 'TPSA': 69.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 321.29, 'LogP': 2.89, 'Molecular Refractivity': 84.95, 'TPSA': 77.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 333.34, 'LogP': 3.67, 'Molecular Refractivity': 93.29, 'TPSA': 48.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 273.76, 'LogP': 2.62, 'Molecular Refractivity': 69.04, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
| 1 |
{'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': 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': 498.57, 'LogP': 2.61, 'Molecular Refractivity': 138.69, 'TPSA': 106.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 565.62, 'LogP': 4.88, 'Molecular Refractivity': 152.55, 'TPSA': 87.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'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': 335.37, 'LogP': 2.99, 'Molecular Refractivity': 80.12, 'TPSA': 50.41, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 512.61, 'LogP': 3.58, 'Molecular Refractivity': 144.26, 'TPSA': 111.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 1600.43, 'LogP': 11.78, 'Molecular Refractivity': 417.48, 'TPSA': 258.53, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 33, 'Chiral Centers': 4, 'Heavy Atoms': 109, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CC(c1cccc(NC(=O)c2ccccc2)c1)N(C)c1ccc([N+](=O)[O-])cn1
| 0 |
{'Molecular Weight': 376.42, 'LogP': 4.44, 'Molecular Refractivity': 108.55, 'TPSA': 88.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, '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': 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': 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': 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': 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': 432.5, 'LogP': 3.41, 'Molecular Refractivity': 123.73, 'TPSA': 70.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 351.45, 'LogP': 3.56, 'Molecular Refractivity': 102.86, 'TPSA': 61.44, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 355.73, 'LogP': 3.37, 'Molecular Refractivity': 85.29, 'TPSA': 84.27, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'halogenated_ring_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
COc1ccc(C(=O)OCC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1OC
| 0 |
{'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': 421.31, 'LogP': 4.71, 'Molecular Refractivity': 107.2, 'TPSA': 76.13, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 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': 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': 424.52, 'LogP': 3.76, 'Molecular Refractivity': 117.37, 'TPSA': 75.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 428.56, 'LogP': 1.91, 'Molecular Refractivity': 104.76, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.6, 'LogP': 2.61, 'Molecular Refractivity': 117.94, 'TPSA': 106.42, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 533.65, 'LogP': 2.43, 'Molecular Refractivity': 136.42, 'TPSA': 95.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, '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'}]
|
Clc1cccc(Cl)c1NC1=NCCN1
| 1 |
{'Molecular Weight': 230.1, 'LogP': 2.36, 'Molecular Refractivity': 60.39, 'TPSA': 36.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 253.72, 'LogP': 1.72, 'Molecular Refractivity': 66.35, 'TPSA': 62.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 241.68, 'LogP': 0.82, 'Molecular Refractivity': 62.26, 'TPSA': 71.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 245.11, 'LogP': 1.76, 'Molecular Refractivity': 63.97, 'TPSA': 62.44, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline', 'imine_1']}, {'Molecular Weight': 242.67, 'LogP': 0.29, 'Molecular Refractivity': 60.06, 'TPSA': 92.81, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 256.1, 'LogP': 2.01, 'Molecular Refractivity': 64.11, 'TPSA': 90.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 223.71, 'LogP': 2.14, 'Molecular Refractivity': 64.03, 'TPSA': 36.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 460.37, 'LogP': 2.49, 'Molecular Refractivity': 126.66, 'TPSA': 88.72, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.92, 'LogP': 5.07, 'Molecular Refractivity': 88.98, 'TPSA': 57.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hzone_phenol_B(215)', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 235.24, 'LogP': 3.43, 'Molecular Refractivity': 71.85, 'TPSA': 46.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C
| 1 |
{'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': 519.69, 'LogP': 1.71, 'Molecular Refractivity': 139.02, 'TPSA': 150.7, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group']}, {'Molecular Weight': 441.48, 'LogP': 3.84, 'Molecular Refractivity': 107.1, 'TPSA': 101.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 453.88, 'LogP': 2.69, 'Molecular Refractivity': 106.63, 'TPSA': 112.74, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 543.67, 'LogP': 3.85, 'Molecular Refractivity': 145.83, 'TPSA': 151.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 401.51, 'LogP': -1.63, 'Molecular Refractivity': 104.98, 'TPSA': 162.65, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 14, 'Chiral Centers': 3, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 583.76, 'LogP': 2.64, 'Molecular Refractivity': 157.03, 'TPSA': 146.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 15, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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']}]
|
Cc1nc(NCCc2ccc(Cl)cc2)c2ccccc2n1
| 0 |
{'Molecular Weight': 297.79, 'LogP': 4.25, 'Molecular Refractivity': 87.92, 'TPSA': 37.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 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': 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': 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': 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': 309.16, 'LogP': 2.85, 'Molecular Refractivity': 79.88, 'TPSA': 92.51, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 337.38, 'LogP': 3.43, 'Molecular Refractivity': 95.82, 'TPSA': 73.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 308.77, 'LogP': 4.59, 'Molecular Refractivity': 89.96, 'TPSA': 42.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 556.92, 'LogP': 8.13, 'Molecular Refractivity': 153.27, 'TPSA': 54.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 350.81, 'LogP': 4.07, 'Molecular Refractivity': 96.87, 'TPSA': 52.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[n+](C)c3ccccc23)cc1
| 0 |
{'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': 393.47, 'LogP': 4.51, 'Molecular Refractivity': 113.99, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 366.48, 'LogP': 2.17, 'Molecular Refractivity': 94.44, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 452.52, 'LogP': 4.82, 'Molecular Refractivity': 133.12, 'TPSA': 104.82, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 561.55, 'LogP': 6.94, 'Molecular Refractivity': 146.75, 'TPSA': 118.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 21, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'alkyl_halide', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
[{'Molecular Weight': 740.71, 'LogP': 8.13, 'Molecular Refractivity': 202.3, 'TPSA': 115.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'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': 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': 348.79, 'LogP': 4.59, 'Molecular Refractivity': 98.5, 'TPSA': 70.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 496.5, 'LogP': 3.84, 'Molecular Refractivity': 128.98, 'TPSA': 126.97, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(=O)[nH]c2[nH]c(=O)[nH]c(=O)c12
| 0 |
{'Molecular Weight': 370.28, 'LogP': -0.42, 'Molecular Refractivity': 93.97, 'TPSA': 183.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 443.31, 'LogP': 3.39, 'Molecular Refractivity': 94.59, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 242.67, 'LogP': 0.29, 'Molecular Refractivity': 60.06, 'TPSA': 92.81, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 275.22, 'LogP': 1.66, 'Molecular Refractivity': 68.53, 'TPSA': 117.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 167.2, 'LogP': 0.6, 'Molecular Refractivity': 43.49, 'TPSA': 83.38, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Thiocarbonyl_group']}, {'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': 368.31, 'LogP': 1.22, 'Molecular Refractivity': 94.26, 'TPSA': 154.43, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 441.45, 'LogP': 2.48, 'Molecular Refractivity': 121.66, 'TPSA': 138.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 325.38, 'LogP': 4.14, 'Molecular Refractivity': 100.43, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 320.4, 'LogP': 1.73, 'Molecular Refractivity': 81.03, 'TPSA': 87.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 288.31, 'LogP': 2.98, 'Molecular Refractivity': 85.38, 'TPSA': 74.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C/C=C/C(=O)N(CC)c1ccccc1C
| 1 |
{'Molecular Weight': 203.29, 'LogP': 2.92, 'Molecular Refractivity': 64.02, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1']}
|
[{'Molecular Weight': 191.27, 'LogP': 2.48, 'Molecular Refractivity': 58.43, 'TPSA': 20.31, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 206.31, 'LogP': 2.5, 'Molecular Refractivity': 62.9, 'TPSA': 15.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 250.29, 'LogP': 2.29, 'Molecular Refractivity': 69.48, 'TPSA': 44.76, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 199.3, 'LogP': 0.7, 'Molecular Refractivity': 57.39, 'TPSA': 26.79, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 398.48, 'LogP': 3.33, 'Molecular Refractivity': 113.29, 'TPSA': 77.23, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}]
|
[{'Molecular Weight': 298.41, 'LogP': 1.43, 'Molecular Refractivity': 78.6, 'TPSA': 89.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 357.25, 'LogP': 4.09, 'Molecular Refractivity': 91.79, 'TPSA': 41.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 221.26, 'LogP': 0.82, 'Molecular Refractivity': 62.12, 'TPSA': 58.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Michael_acceptor_1']}, {'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': 486.23, 'LogP': 6.04, 'Molecular Refractivity': 126.25, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}]
|
CC(C)CCN(Cc1ccco1)C(=O)c1cc2c(s1)-c1ccccc1OC2
| 0 |
{'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': 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': 570.65, 'LogP': 3.48, 'Molecular Refractivity': 150.73, 'TPSA': 141.18, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 4, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 404.47, 'LogP': 3.63, 'Molecular Refractivity': 111.8, 'TPSA': 104.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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': 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']}, {'Molecular Weight': 311.2, 'LogP': 3.77, 'Molecular Refractivity': 73.68, 'TPSA': 41.99, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 392.42, 'LogP': 1.96, 'Molecular Refractivity': 104.21, 'TPSA': 87.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.6, 'LogP': 5.25, 'Molecular Refractivity': 129.56, 'TPSA': 79.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
c1ccc2cc(-c3cnco3)ccc2c1
| 0 |
{'Molecular Weight': 195.22, 'LogP': 3.49, 'Molecular Refractivity': 59.45, 'TPSA': 26.03, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 328.15, 'LogP': 3.27, 'Molecular Refractivity': 79.01, 'TPSA': 59.75, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide', 'phenol_ester']}, {'Molecular Weight': 210.28, 'LogP': 2.38, 'Molecular Refractivity': 67.96, 'TPSA': 24.39, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 250.2, 'LogP': 3.04, 'Molecular Refractivity': 60.42, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.58, 'LogP': 4.72, 'Molecular Refractivity': 129.78, 'TPSA': 48.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 187.2, 'LogP': 1.02, 'Molecular Refractivity': 54.71, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 261.35, 'LogP': 5.12, 'Molecular Refractivity': 82.56, 'TPSA': 12.89, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 390.44, 'LogP': 6.25, 'Molecular Refractivity': 117.92, 'TPSA': 54.98, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 457.02, 'LogP': 5.73, 'Molecular Refractivity': 139.4, 'TPSA': 31.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 266.3, 'LogP': 3.78, 'Molecular Refractivity': 79.21, 'TPSA': 39.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 284.31, 'LogP': 2.74, 'Molecular Refractivity': 79.6, 'TPSA': 67.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1
| 1 |
{'Molecular Weight': 286.34, 'LogP': 1.09, 'Molecular Refractivity': 79.75, 'TPSA': 101.88, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}
|
[{'Molecular Weight': 390.36, 'LogP': -2.43, 'Molecular Refractivity': 93.26, 'TPSA': 186.46, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 4, 'Chiral Centers': 4, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 422.42, 'LogP': 2.44, 'Molecular Refractivity': 113.69, 'TPSA': 138.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 447.42, 'LogP': 2.78, 'Molecular Refractivity': 110.38, 'TPSA': 97.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 438.49, 'LogP': 5.4, 'Molecular Refractivity': 129.62, 'TPSA': 116.08, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 513.48, 'LogP': 1.66, 'Molecular Refractivity': 122.43, 'TPSA': 191.5, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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']}, {'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']}]
|
Cc1nc2ccccc2c(=O)n1-c1ccc([N+](=O)[O-])cc1
| 0 |
{'Molecular Weight': 281.27, 'LogP': 2.6, 'Molecular Refractivity': 78.73, 'TPSA': 78.03, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 371.87, 'LogP': 2.36, 'Molecular Refractivity': 104.17, 'TPSA': 45.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 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': 306.15, 'LogP': 3.4, 'Molecular Refractivity': 79.89, 'TPSA': 47.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 363.46, 'LogP': 3.63, 'Molecular Refractivity': 108.72, 'TPSA': 55.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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'}]
|
CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1
| 1 |
{'Molecular Weight': 476.47, 'LogP': 2.97, 'Molecular Refractivity': 123.65, 'TPSA': 143.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phosphor']}
|
[{'Molecular Weight': 602.59, 'LogP': 2.31, 'Molecular Refractivity': 149.83, 'TPSA': 203.55, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 13, 'Chiral Centers': 6, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 519.45, 'LogP': 3.04, 'Molecular Refractivity': 120.06, 'TPSA': 185.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['het-C-het_not_in_ring', 'phosphor']}, {'Molecular Weight': 529.46, 'LogP': 1.66, 'Molecular Refractivity': 125.21, 'TPSA': 158.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 10, 'Chiral Centers': 6, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 501.48, 'LogP': 2.7, 'Molecular Refractivity': 121.16, 'TPSA': 166.98, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'het-C-het_not_in_ring', 'phosphor']}, {'Molecular Weight': 354.37, 'LogP': -1.44, 'Molecular Refractivity': 88.29, 'TPSA': 171.37, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 25, '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': 992.43, 'LogP': 5.4, 'Molecular Refractivity': 248.21, 'TPSA': 328.9, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 70, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['Aliphatic_long_chain', 'peroxide']}, {'Molecular Weight': 379.42, 'LogP': 2.05, 'Molecular Refractivity': 103.33, 'TPSA': 90.96, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Three-membered_heterocycle']}, {'Molecular Weight': 645.59, 'LogP': -2.83, 'Molecular Refractivity': 142.0, 'TPSA': 310.07, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'Sulfonic_acid_2']}, {'Molecular Weight': 448.5, 'LogP': 2.97, 'Molecular Refractivity': 121.76, 'TPSA': 88.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
O=C1c2ccccc2C(=O)C1c1ccccc1
| 1 |
{'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': 240.23, 'LogP': 2.99, 'Molecular Refractivity': 64.24, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['keto_keto_beta_A(68)', 'beta-keto/anhydride']}, {'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': 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': 252.27, 'LogP': 2.64, 'Molecular Refractivity': 72.64, 'TPSA': 63.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 172.18, 'LogP': 2.01, 'Molecular Refractivity': 48.86, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)']}]
|
[{'Molecular Weight': 365.43, 'LogP': 3.33, 'Molecular Refractivity': 101.99, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['keto_keto_gamma(5)']}, {'Molecular Weight': 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': 247.25, 'LogP': 2.57, 'Molecular Refractivity': 65.15, 'TPSA': 69.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 427.41, 'LogP': 3.91, 'Molecular Refractivity': 116.14, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)']}]
|
COc1ccc2c(C(F)(F)F)c(OC)ccc2c1C(=O)N(C)CC(=O)O
| 0 |
{'Molecular Weight': 371.31, 'LogP': 3.03, 'Molecular Refractivity': 86.65, 'TPSA': 76.07, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 539.64, 'LogP': 3.62, 'Molecular Refractivity': 157.08, 'TPSA': 94.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1', 'stilbene']}, {'Molecular Weight': 463.5, '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': 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': 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': 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': 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': 621.61, 'LogP': 6.58, 'Molecular Refractivity': 152.94, 'TPSA': 108.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 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']}, {'Molecular Weight': 387.82, 'LogP': 4.04, 'Molecular Refractivity': 104.08, 'TPSA': 77.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
CC(C)n1c(SCC(=O)Nc2nc3ccccc3s2)nc2c1c(=O)n(C)c(=O)n2C
| 0 |
{'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': 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': 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': 311.34, 'LogP': -2.28, 'Molecular Refractivity': 80.8, 'TPSA': 105.52, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 375.49, 'LogP': 3.01, 'Molecular Refractivity': 104.15, 'TPSA': 76.12, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Thiocarbonyl_group']}, {'Molecular Weight': 434.45, 'LogP': 3.68, 'Molecular Refractivity': 117.24, 'TPSA': 79.01, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 485.92, 'LogP': 4.83, 'Molecular Refractivity': 118.28, 'TPSA': 73.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 372.46, 'LogP': 2.11, 'Molecular Refractivity': 102.7, 'TPSA': 109.13, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['het_thio_65_B(2)']}, {'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'}]
|
C[C@@]12OC(=O)[C@]1([C@@H](O)[C@H]1CCC[C@H]3O[C@@H]13)NC(=O)[C@@H]2CCCl
| 0 |
{'Molecular Weight': 329.78, 'LogP': 0.34, 'Molecular Refractivity': 76.21, 'TPSA': 88.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['alkyl_halide', 'four_member_lactones', 'Three-membered_heterocycle']}
|
[{'Molecular Weight': 332.42, 'LogP': 1.45, 'Molecular Refractivity': 88.35, 'TPSA': 59.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 24, 'Formal Charge': 1, 'Total Rings': 4, 'Structural Alerts': ['quaternary_nitrogen_2', 'Three-membered_heterocycle']}, {'Molecular Weight': 464.94, 'LogP': 2.0, 'Molecular Refractivity': 117.89, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 5, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 436.89, 'LogP': 1.36, 'Molecular Refractivity': 108.42, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 507.62, 'LogP': 3.77, 'Molecular Refractivity': 134.36, 'TPSA': 139.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 500.63, 'LogP': 2.59, 'Molecular Refractivity': 128.65, 'TPSA': 146.05, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 16, 'Chiral Centers': 8, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'Three-membered_heterocycle']}]
|
[{'Molecular Weight': 341.41, 'LogP': 1.96, 'Molecular Refractivity': 91.7, 'TPSA': 55.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 398.46, 'LogP': 1.31, 'Molecular Refractivity': 104.11, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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'}]
|
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12
| 1 |
{'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': 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': 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': 361.37, 'LogP': 1.54, 'Molecular Refractivity': 95.04, 'TPSA': 75.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 447.54, 'LogP': 2.97, 'Molecular Refractivity': 128.65, 'TPSA': 105.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 475.01, 'LogP': 3.5, 'Molecular Refractivity': 125.49, 'TPSA': 74.99, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 490.52, 'LogP': 1.92, 'Molecular Refractivity': 134.09, 'TPSA': 145.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, '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': 533.65, 'LogP': 2.43, 'Molecular Refractivity': 136.42, 'TPSA': 95.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, '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'}]
|
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
| 1 |
{'Molecular Weight': 822.95, 'LogP': 4.34, 'Molecular Refractivity': 220.48, 'TPSA': 220.15, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 4, 'Chiral Centers': 9, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['hzone_phenol_A(479)', 'hzone_pipzn(79)', 'keto_naphthol_A(2)', 'catechol', 'hydroquinone', 'imine_1']}
|
[{'Molecular Weight': 697.78, 'LogP': 4.75, 'Molecular Refractivity': 183.82, 'TPSA': 201.31, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['keto_naphthol_A(2)', 'catechol', 'hydroquinone']}, {'Molecular Weight': 804.03, 'LogP': 4.64, 'Molecular Refractivity': 212.59, 'TPSA': 178.36, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 14, 'Heavy Atoms': 57, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}, {'Molecular Weight': 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': 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': 958.24, 'LogP': 6.2, 'Molecular Refractivity': 255.96, 'TPSA': 204.66, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['diketo_group', 'isolated_alkene']}]
|
[{'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': 1015.29, 'LogP': 7.16, 'Molecular Refractivity': 268.01, 'TPSA': 235.97, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 15, 'Heavy Atoms': 72, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'diketo_group', 'hydroxamic_acid', 'isolated_alkene', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 389.45, 'LogP': 2.36, 'Molecular Refractivity': 99.31, 'TPSA': 100.24, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 799.16, 'LogP': 8.33, 'Molecular Refractivity': 230.16, 'TPSA': 106.74, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 22, 'Chiral Centers': 6, 'Heavy Atoms': 58, 'Formal Charge': 2, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 862.02, 'LogP': 4.3, 'Molecular Refractivity': 215.14, 'TPSA': 230.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}]
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
| 1 |
{'Molecular Weight': 272.39, 'LogP': 3.61, 'Molecular Refractivity': 78.73, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 288.39, 'LogP': 2.58, 'Molecular Refractivity': 80.12, 'TPSA': 60.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 290.38, 'LogP': 3.56, 'Molecular Refractivity': 79.01, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 376.5, 'LogP': 5.12, 'Molecular Refractivity': 108.47, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phenol_ester']}, {'Molecular Weight': 396.57, 'LogP': 6.13, 'Molecular Refractivity': 113.8, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 356.51, 'LogP': 4.2, 'Molecular Refractivity': 101.34, 'TPSA': 49.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 262.32, 'LogP': 3.49, 'Molecular Refractivity': 72.11, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 316.44, 'LogP': 3.3, 'Molecular Refractivity': 87.65, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}]
|
CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
| 1 |
{'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': 534.57, 'LogP': 4.49, 'Molecular Refractivity': 138.92, 'TPSA': 119.13, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 519.57, 'LogP': 5.36, 'Molecular Refractivity': 128.81, 'TPSA': 110.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 411.47, 'LogP': 4.63, 'Molecular Refractivity': 115.63, 'TPSA': 82.69, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 621.61, 'LogP': 6.58, 'Molecular Refractivity': 152.94, 'TPSA': 108.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 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': 448.5, 'LogP': 2.97, 'Molecular Refractivity': 121.76, 'TPSA': 88.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.93, 'LogP': 5.5, 'Molecular Refractivity': 122.91, 'TPSA': 65.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 475.55, 'LogP': 5.81, 'Molecular Refractivity': 143.15, 'TPSA': 91.93, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C
| 1 |
{'Molecular Weight': 236.28, 'LogP': -1.42, 'Molecular Refractivity': 48.7, 'TPSA': 107.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 222.25, 'LogP': -0.86, 'Molecular Refractivity': 45.59, 'TPSA': 115.04, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole']}, {'Molecular Weight': 214.25, 'LogP': 0.09, 'Molecular Refractivity': 51.86, 'TPSA': 89.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 214.25, 'LogP': -0.56, 'Molecular Refractivity': 53.09, 'TPSA': 122.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aniline', 'imine_1', 'imine_2']}, {'Molecular Weight': 258.32, 'LogP': 1.34, 'Molecular Refractivity': 62.16, 'TPSA': 82.28, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, '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': 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': 224.6, 'LogP': 2.14, 'Molecular Refractivity': 54.45, 'TPSA': 67.51, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 383.82, 'LogP': 1.91, 'Molecular Refractivity': 91.86, 'TPSA': 130.15, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 432.67, 'LogP': 3.57, 'Molecular Refractivity': 90.25, 'TPSA': 51.44, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}]
|
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
| 1 |
{'Molecular Weight': 679.86, 'LogP': 0.83, 'Molecular Refractivity': 186.79, 'TPSA': 222.97, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 18, 'Chiral Centers': 4, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'Molecular Weight': 1019.26, 'LogP': -0.81, 'Molecular Refractivity': 272.05, 'TPSA': 332.22, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 17, 'Chiral Centers': 10, 'Heavy Atoms': 71, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'Molecular Weight': 1143.29, 'LogP': -1.33, 'Molecular Refractivity': 286.74, 'TPSA': 426.8, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 33, 'Chiral Centers': 7, 'Heavy Atoms': 78, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Sulfonic_acid_2']}, {'Molecular Weight': 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': 1096.35, 'LogP': 0.82, 'Molecular Refractivity': 296.49, 'TPSA': 355.08, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 17, 'Chiral Centers': 9, 'Heavy Atoms': 77, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide']}, {'Molecular Weight': 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': 600.76, 'LogP': 0.32, 'Molecular Refractivity': 164.7, 'TPSA': 215.1, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aldehyde', 'Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 761.89, 'LogP': 0.85, 'Molecular Refractivity': 210.65, 'TPSA': 265.86, 'Hydrogen Bond_Donors': 10, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 20, 'Chiral Centers': 4, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1381.61, 'LogP': -8.92, 'Molecular Refractivity': 359.4, 'TPSA': 630.82, 'Hydrogen Bond_Donors': 21, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 47, 'Chiral Centers': 10, 'Heavy Atoms': 98, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 572.66, 'LogP': -0.17, 'Molecular Refractivity': 142.05, 'TPSA': 231.46, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 18, 'Chiral Centers': 5, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
O=C(O)CC(O)C(=O)O
| 1 |
{'Molecular Weight': 134.09, 'LogP': -1.09, 'Molecular Refractivity': 25.9, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 192.12, 'LogP': -1.25, 'Molecular Refractivity': 37.09, 'TPSA': 132.13, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 188.22, 'LogP': 1.89, 'Molecular Refractivity': 47.59, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 152.15, 'LogP': 0.8, 'Molecular Refractivity': 39.04, 'TPSA': 57.53, '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': 235.07, 'LogP': -1.66, 'Molecular Refractivity': 42.71, 'TPSA': 161.31, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 642.66, 'LogP': -4.96, 'Molecular Refractivity': 151.4, 'TPSA': 336.44, 'Hydrogen Bond_Donors': 14, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 182.22, 'LogP': -0.25, 'Molecular Refractivity': 40.82, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 10, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}, {'Molecular Weight': 302.11, 'LogP': 1.59, 'Molecular Refractivity': 58.13, 'TPSA': 115.06, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 257.01, 'LogP': 2.16, 'Molecular Refractivity': 53.47, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 227.22, 'LogP': 0.38, 'Molecular Refractivity': 53.28, 'TPSA': 100.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 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'}]
|
Cc1noc(C)c1C(=O)N1CCC2(CC(N(C)c3ccncn3)C2)C1
| 0 |
{'Molecular Weight': 341.42, 'LogP': 2.21, 'Molecular Refractivity': 92.39, 'TPSA': 75.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 434.55, 'LogP': 2.8, 'Molecular Refractivity': 125.65, 'TPSA': 91.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 529.53, 'LogP': 6.36, 'Molecular Refractivity': 140.98, 'TPSA': 97.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 506.49, 'LogP': 4.77, 'Molecular Refractivity': 131.86, 'TPSA': 86.22, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 334.8, 'LogP': 3.17, 'Molecular Refractivity': 86.75, 'TPSA': 55.57, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 489.57, 'LogP': 3.98, 'Molecular Refractivity': 124.5, 'TPSA': 62.97, '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': ['Aliphatic_long_chain']}, {'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': 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'}]
|
CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccc(F)c1)CC(C)(C)CC3
| 0 |
{'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': 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': 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': 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': 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': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 549.05, 'LogP': 6.14, 'Molecular Refractivity': 148.99, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['2-halo_pyridine']}, {'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': 468.48, 'LogP': 5.17, 'Molecular Refractivity': 121.21, 'TPSA': 51.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['halogenated_ring_2']}, {'Molecular Weight': 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': 508.6, 'LogP': 7.16, 'Molecular Refractivity': 147.99, 'TPSA': 72.11, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['ene_rhod_C(13)', 'imine_1', 'Michael_acceptor_1']}]
|
CC(=O)OCC[N+](C)(C)C
| 1 |
{'Molecular Weight': 146.21, 'LogP': 0.26, 'Molecular Refractivity': 39.53, 'TPSA': 26.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}
|
[{'Molecular Weight': 290.4, 'LogP': 0.27, 'Molecular Refractivity': 76.95, 'TPSA': 52.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 2, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 161.22, 'LogP': 0.18, 'Molecular Refractivity': 43.03, 'TPSA': 52.32, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 223.3, 'LogP': 1.94, 'Molecular Refractivity': 65.72, 'TPSA': 29.54, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 1, 'Total Rings': 1, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 161.2, 'LogP': -1.81, 'Molecular Refractivity': 38.53, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 256.33, 'LogP': 2.61, 'Molecular Refractivity': 66.22, 'TPSA': 35.53, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['phosphor', 'quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 187.15, 'LogP': -0.58, 'Molecular Refractivity': 39.56, 'TPSA': 70.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 2, 'Heavy Atoms': 13, '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': 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': 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': 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']}]
|
Cl[Ra]Cl
| 1 |
{'Molecular Weight': 296.91, 'LogP': 1.38, 'Molecular Refractivity': 11.71, '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': 77.95, 'LogP': -1.18, 'Molecular Refractivity': 9.94, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 1, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 119.0, 'LogP': -5.99, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 102.89, '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': 110.98, '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': 166.0, 'LogP': -5.99, 'Molecular Refractivity': 0.0, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 2, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['iodine']}]
|
[{'Molecular Weight': 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': 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': 122.13, 'LogP': 0.68, 'Molecular Refractivity': 32.04, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 514.49, 'LogP': 4.59, 'Molecular Refractivity': 138.18, 'TPSA': 114.41, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain', 'cumarine']}]
|
CCC(CC)Oc1ccc2cc(C(=O)NCC(O)(Cn3ccnc3)c3ccc(Cl)cc3Cl)c(=O)oc2c1
| 0 |
{'Molecular Weight': 544.44, 'LogP': 5.18, 'Molecular Refractivity': 142.4, 'TPSA': 106.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['cumarine']}
|
[{'Molecular Weight': 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': 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': 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': 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': 520.62, 'LogP': 3.42, 'Molecular Refractivity': 138.19, 'TPSA': 119.31, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 416.88, 'LogP': 3.77, 'Molecular Refractivity': 110.48, 'TPSA': 63.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 492.98, 'LogP': 3.59, 'Molecular Refractivity': 125.44, 'TPSA': 107.73, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 477.45, 'LogP': 4.69, 'Molecular Refractivity': 123.24, 'TPSA': 118.49, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['imine_1', 'imine_2']}, {'Molecular Weight': 492.99, 'LogP': 4.76, 'Molecular Refractivity': 134.33, 'TPSA': 75.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 556.92, 'LogP': 8.13, 'Molecular Refractivity': 153.27, 'TPSA': 54.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1
| 1 |
{'Molecular Weight': 441.54, 'LogP': 4.03, 'Molecular Refractivity': 129.34, 'TPSA': 102.29, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}
|
[{'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': 471.56, 'LogP': 4.22, 'Molecular Refractivity': 134.34, 'TPSA': 102.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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': 448.39, 'LogP': 4.86, 'Molecular Refractivity': 123.24, 'TPSA': 44.81, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 367.51, 'LogP': 4.69, 'Molecular Refractivity': 109.83, 'TPSA': 19.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, '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': 485.59, 'LogP': 7.5, 'Molecular Refractivity': 148.7, 'TPSA': 67.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'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': 427.55, 'LogP': 5.21, 'Molecular Refractivity': 127.79, 'TPSA': 65.95, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 470.57, 'LogP': 4.28, 'Molecular Refractivity': 136.01, 'TPSA': 77.67, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
CCNC(=O)OCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1
| 0 |
{'Molecular Weight': 346.39, 'LogP': 1.77, 'Molecular Refractivity': 90.37, 'TPSA': 98.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 519.45, 'LogP': 3.04, 'Molecular Refractivity': 120.06, 'TPSA': 185.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['het-C-het_not_in_ring', 'phosphor']}, {'Molecular Weight': 421.45, 'LogP': 1.85, 'Molecular Refractivity': 113.58, 'TPSA': 104.89, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['mannich_A(296)']}, {'Molecular Weight': 406.55, 'LogP': -0.86, 'Molecular Refractivity': 103.24, 'TPSA': 122.49, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'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': 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': 570.7, 'LogP': 4.56, 'Molecular Refractivity': 162.34, 'TPSA': 123.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 339.37, 'LogP': 1.49, 'Molecular Refractivity': 81.76, 'TPSA': 91.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 2, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 628.89, 'LogP': 7.87, 'Molecular Refractivity': 177.52, 'TPSA': 92.27, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 12, 'Chiral Centers': 1, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['heavy_metal']}, {'Molecular Weight': 428.6, 'LogP': 3.26, 'Molecular Refractivity': 120.51, 'TPSA': 67.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1
| 1 |
{'Molecular Weight': 211.22, 'LogP': 1.62, 'Molecular Refractivity': 59.75, 'TPSA': 69.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 187.2, 'LogP': 1.02, 'Molecular Refractivity': 54.71, 'TPSA': 71.77, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 180.17, 'LogP': -1.04, 'Molecular Refractivity': 46.58, 'TPSA': 72.68, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 255.23, 'LogP': -2.01, 'Molecular Refractivity': 63.27, 'TPSA': 136.0, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'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': 3751.26, 'LogP': -10.16, 'Molecular Refractivity': 955.17, 'TPSA': 1513.76, 'Hydrogen Bond_Donors': 54, 'Hydrogen_Bond Acceptors': 49, 'Rotatable Bonds': 130, 'Chiral Centers': 31, 'Heavy Atoms': 266, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}]
|
[{'Molecular Weight': 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': 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': 374.41, 'LogP': 0.98, 'Molecular Refractivity': 105.59, 'TPSA': 104.62, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 267.29, 'LogP': 3.35, 'Molecular Refractivity': 74.07, 'TPSA': 77.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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'}]
|
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]
| 1 |
{'Molecular Weight': 209.25, 'LogP': -0.13, 'Molecular Refractivity': 58.09, 'TPSA': 95.11, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['N_oxide', 'quaternary_nitrogen_1']}
|
[{'Molecular Weight': 256.1, 'LogP': 2.01, 'Molecular Refractivity': 64.11, 'TPSA': 90.71, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 265.36, 'LogP': 0.61, 'Molecular Refractivity': 70.32, 'TPSA': 75.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 1, 'Total Rings': 2, 'Structural Alerts': ['quaternary_nitrogen_1']}, {'Molecular Weight': 253.27, 'LogP': 0.83, 'Molecular Refractivity': 73.8, 'TPSA': 129.62, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 299.76, 'LogP': 2.95, 'Molecular Refractivity': 85.75, 'TPSA': 50.46, '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': ['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': 232.25, 'LogP': -0.16, 'Molecular Refractivity': 62.57, 'TPSA': 90.05, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.43, 'LogP': 4.87, 'Molecular Refractivity': 100.19, 'TPSA': 58.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 307.38, 'LogP': 1.43, 'Molecular Refractivity': 83.76, 'TPSA': 106.18, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 461.02, 'LogP': 3.14, 'Molecular Refractivity': 120.85, 'TPSA': 132.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.41, 'LogP': 1.95, 'Molecular Refractivity': 111.31, 'TPSA': 134.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
NC(=O)c1cccc2c(NCc3cccc(NC(=O)Nc4cccc(Cl)c4)c3)ncnc12
| 0 |
{'Molecular Weight': 446.9, 'LogP': 4.64, 'Molecular Refractivity': 125.92, 'TPSA': 122.03, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 452.52, 'LogP': 4.82, 'Molecular Refractivity': 133.12, 'TPSA': 104.82, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 562.57, 'LogP': 5.7, 'Molecular Refractivity': 144.54, 'TPSA': 108.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 482.82, 'LogP': 5.69, 'Molecular Refractivity': 113.2, 'TPSA': 92.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 429.48, 'LogP': 4.81, 'Molecular Refractivity': 122.91, 'TPSA': 93.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['cumarine']}, {'Molecular Weight': 438.92, 'LogP': 3.68, 'Molecular Refractivity': 120.26, 'TPSA': 92.27, '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': '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': 584.19, 'LogP': 7.65, 'Molecular Refractivity': 173.56, 'TPSA': 60.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CS(=O)(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CCC1CC1)CC2
| 0 |
{'Molecular Weight': 366.49, 'LogP': 1.24, 'Molecular Refractivity': 93.29, 'TPSA': 86.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 383.52, 'LogP': 0.09, 'Molecular Refractivity': 87.36, 'TPSA': 118.8, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 431.54, 'LogP': 3.32, 'Molecular Refractivity': 124.42, 'TPSA': 63.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 370.45, 'LogP': 1.25, 'Molecular Refractivity': 98.52, 'TPSA': 103.86, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 3, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 439.89, 'LogP': 1.66, 'Molecular Refractivity': 88.56, 'TPSA': 109.57, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 376.52, 'LogP': 1.91, 'Molecular Refractivity': 101.61, 'TPSA': 57.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 347.46, 'LogP': 0.83, 'Molecular Refractivity': 95.15, 'TPSA': 61.68, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 395.46, 'LogP': 1.93, 'Molecular Refractivity': 107.94, 'TPSA': 85.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 286.1, 'LogP': 1.79, 'Molecular Refractivity': 51.14, 'TPSA': 60.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.4, 'LogP': 2.42, 'Molecular Refractivity': 95.01, 'TPSA': 81.14, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}]
|
COc1cc(C(=O)O)ccc1COc1ccc(C(C)=O)c(O)c1CCCC(C)=O
| 0 |
{'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': 486.65, 'LogP': 4.3, 'Molecular Refractivity': 130.21, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 474.55, 'LogP': 2.22, 'Molecular Refractivity': 120.34, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 450.71, 'LogP': 9.16, 'Molecular Refractivity': 140.9, 'TPSA': 34.14, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 14, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'isolated_alkene']}, {'Molecular Weight': 368.3, 'LogP': 2.01, 'Molecular Refractivity': 89.33, 'TPSA': 124.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['quinone_A(370)', 'phenol_ester']}, {'Molecular Weight': 354.45, 'LogP': 4.61, 'Molecular Refractivity': 100.99, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['quinone_A(370)', 'Aliphatic_long_chain', 'chinone_1']}]
|
[{'Molecular Weight': 296.37, 'LogP': 3.76, 'Molecular Refractivity': 86.56, 'TPSA': 49.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'isolated_alkene']}, {'Molecular Weight': 366.41, 'LogP': 1.74, 'Molecular Refractivity': 93.35, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 424.49, 'LogP': 4.87, 'Molecular Refractivity': 118.03, 'TPSA': 96.22, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}]
|
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
| 1 |
{'Molecular Weight': 454.61, 'LogP': 5.09, 'Molecular Refractivity': 131.66, 'TPSA': 63.95, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 468.59, 'LogP': 3.31, 'Molecular Refractivity': 131.64, 'TPSA': 60.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 498.58, 'LogP': 2.58, 'Molecular Refractivity': 133.01, 'TPSA': 114.4, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 3, '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': 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': 500.55, 'LogP': 3.64, 'Molecular Refractivity': 130.71, 'TPSA': 110.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aniline']}]
|
[{'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': 522.09, 'LogP': 5.11, 'Molecular Refractivity': 150.48, 'TPSA': 54.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 2, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_E(186)']}, {'Molecular Weight': 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': 545.62, 'LogP': 6.33, 'Molecular Refractivity': 154.55, 'TPSA': 96.98, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 465.59, 'LogP': 4.72, 'Molecular Refractivity': 134.56, 'TPSA': 76.82, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CCCCOc1cccc2c(NCCNc3c4ccccc4nc4c(OCCCC)cccc34)c3ccccc3nc12
| 0 |
{'Molecular Weight': 558.73, 'LogP': 8.97, 'Molecular Refractivity': 176.28, 'TPSA': 68.3, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['amino_acridine_A(46)', 'Aliphatic_long_chain', 'Polycyclic_aromatic_hydrocarbon_2']}
|
[{'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': 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': 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': 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': 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': 430.51, 'LogP': 5.71, 'Molecular Refractivity': 136.04, 'TPSA': 44.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2']}, {'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': 584.19, 'LogP': 7.65, 'Molecular Refractivity': 173.56, 'TPSA': 60.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 296.28, 'LogP': 3.41, 'Molecular Refractivity': 80.26, 'TPSA': 56.21, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 329.79, 'LogP': 5.36, 'Molecular Refractivity': 98.45, 'TPSA': 30.19, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
| 1 |
{'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': 1416.09, 'LogP': 1.17, 'Molecular Refractivity': 377.18, 'TPSA': 424.98, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 101, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 1431.06, 'LogP': -0.51, 'Molecular Refractivity': 377.73, 'TPSA': 495.67, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 38, 'Chiral Centers': 10, 'Heavy Atoms': 102, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 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': 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': 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': 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': 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': 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': 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']}]
|
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)OC(=O)CC[C@@H]12
| 1 |
{'Molecular Weight': 300.4, 'LogP': 3.59, 'Molecular Refractivity': 83.01, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 302.46, 'LogP': 4.27, 'Molecular Refractivity': 87.33, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 302.41, 'LogP': 3.97, 'Molecular Refractivity': 83.29, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 406.57, 'LogP': 5.67, 'Molecular Refractivity': 116.74, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 5, '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': 311.43, 'LogP': 3.84, 'Molecular Refractivity': 87.32, 'TPSA': 61.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 433.59, 'LogP': 3.64, 'Molecular Refractivity': 118.17, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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': 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']}]
|
O=[As][As+](=O)[O-]
| 1 |
{'Molecular Weight': 197.84, 'LogP': -2.19, 'Molecular Refractivity': 12.88, 'TPSA': 57.2, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['heavy_metal']}
|
[{'Molecular Weight': 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': 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': 203.3, 'LogP': -11.32, 'Molecular Refractivity': 27.44, 'TPSA': 189.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'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': 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': 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': 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': 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': 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'}]
|
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
| 1 |
{'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': 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': 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': 924.1, 'LogP': 6.56, 'Molecular Refractivity': 257.24, 'TPSA': 144.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 13, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 750.89, 'LogP': 7.03, 'Molecular Refractivity': 209.09, 'TPSA': 103.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.48, 'LogP': 4.55, 'Molecular Refractivity': 114.8, 'TPSA': 40.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 415.49, 'LogP': 4.76, 'Molecular Refractivity': 118.11, 'TPSA': 40.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 442.51, 'LogP': 4.69, 'Molecular Refractivity': 119.95, 'TPSA': 72.45, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.46, 'LogP': 3.03, 'Molecular Refractivity': 110.01, 'TPSA': 44.04, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}]
|
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
| 1 |
{'Molecular Weight': 558.6, 'LogP': 4.17, 'Molecular Refractivity': 146.72, 'TPSA': 162.16, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 568.54, 'LogP': 4.71, 'Molecular Refractivity': 149.1, 'TPSA': 155.59, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 610.67, 'LogP': 6.32, 'Molecular Refractivity': 164.37, 'TPSA': 143.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['het-C-het_not_in_ring']}, {'Molecular Weight': 422.92, 'LogP': 4.27, 'Molecular Refractivity': 115.92, 'TPSA': 92.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 435.53, 'LogP': 4.16, 'Molecular Refractivity': 121.39, 'TPSA': 112.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}]
|
[{'Molecular Weight': 605.07, 'LogP': 8.47, 'Molecular Refractivity': 168.0, 'TPSA': 107.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 393.44, 'LogP': 4.17, 'Molecular Refractivity': 106.61, 'TPSA': 81.79, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 386.81, 'LogP': 4.35, 'Molecular Refractivity': 100.93, 'TPSA': 71.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.66, 'LogP': 5.01, 'Molecular Refractivity': 152.32, 'TPSA': 90.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.72, 'LogP': 2.2, 'Molecular Refractivity': 145.76, 'TPSA': 141.17, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
C(=N/Nc1nc(-c2cccnc2)nc2ccccc12)\c1ccccc1
| 0 |
{'Molecular Weight': 325.38, 'LogP': 4.14, 'Molecular Refractivity': 100.43, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 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': 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': 215.21, 'LogP': 0.92, 'Molecular Refractivity': 59.96, 'TPSA': 84.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_one_A(321)', 'quinone_D(2)', 'imine_1', 'Oxygen-nitrogen_single_bond']}, {'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': 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': 312.78, 'LogP': 3.11, 'Molecular Refractivity': 87.08, 'TPSA': 34.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 283.36, 'LogP': 3.23, 'Molecular Refractivity': 82.22, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 323.38, 'LogP': 3.61, 'Molecular Refractivity': 90.9, 'TPSA': 89.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['hydrazine', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 437.53, 'LogP': 3.86, 'Molecular Refractivity': 115.5, 'TPSA': 72.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['thiaz_ene_A(128)', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 332.41, 'LogP': 3.21, 'Molecular Refractivity': 98.99, 'TPSA': 42.65, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}]
|
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
| 1 |
{'Molecular Weight': 288.48, 'LogP': 5.09, 'Molecular Refractivity': 86.94, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}
|
[{'Molecular Weight': 300.49, 'LogP': 5.26, 'Molecular Refractivity': 91.47, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 312.45, 'LogP': 3.88, 'Molecular Refractivity': 90.49, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 356.51, 'LogP': 5.35, 'Molecular Refractivity': 102.13, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 318.5, 'LogP': 4.6, 'Molecular Refractivity': 91.9, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 386.66, 'LogP': 7.39, 'Molecular Refractivity': 119.05, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 8, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 222.37, 'LogP': 3.92, 'Molecular Refractivity': 68.23, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 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']}]
|
FS(F)(F)(F)(F)F
| 1 |
{'Molecular Weight': 146.06, 'LogP': 3.17, 'Molecular Refractivity': 14.24, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 7, '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': 114.15, 'LogP': -0.32, 'Molecular Refractivity': 20.77, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'Molecular Weight': 153.65, 'LogP': -3.26, 'Molecular Refractivity': 24.72, 'TPSA': 117.84, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': -2, 'Total Rings': 1, 'Structural Alerts': ['heavy_metal', 'peroxide']}, {'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': 97.99, 'LogP': -0.93, 'Molecular Refractivity': 14.26, 'TPSA': 77.76, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['phosphor']}]
|
[{'Molecular Weight': 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': 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': 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': 273.76, 'LogP': 2.62, 'Molecular Refractivity': 69.04, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 224.18, 'LogP': 3.58, 'Molecular Refractivity': 54.33, 'TPSA': 17.07, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
| 1 |
{'Molecular Weight': 531.44, 'LogP': 4.21, 'Molecular Refractivity': 137.6, 'TPSA': 69.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)']}
|
[{'Molecular Weight': 532.47, 'LogP': 4.46, 'Molecular Refractivity': 139.85, 'TPSA': 64.88, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_C(246)']}, {'Molecular Weight': 700.79, 'LogP': 4.57, 'Molecular Refractivity': 187.31, 'TPSA': 115.7, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 12, 'Chiral Centers': 4, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['anil_di_alk_A(478)', 'anil_di_alk_C(246)']}, {'Molecular Weight': 705.65, 'LogP': 5.58, 'Molecular Refractivity': 188.18, 'TPSA': 104.7, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 49, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['anil_di_alk_A(478)', 'anil_di_alk_C(246)']}, {'Molecular Weight': 674.97, 'LogP': 6.62, 'Molecular Refractivity': 194.38, 'TPSA': 70.08, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 48, 'Formal Charge': 1, 'Total Rings': 7, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 1226.41, 'LogP': -0.2, 'Molecular Refractivity': 320.02, 'TPSA': 366.42, 'Hydrogen Bond_Donors': 13, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 18, 'Chiral Centers': 15, 'Heavy Atoms': 88, 'Formal Charge': 1, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 565.2, 'LogP': 5.32, 'Molecular Refractivity': 161.29, 'TPSA': 55.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 879.88, 'LogP': 9.24, 'Molecular Refractivity': 234.47, 'TPSA': 137.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 587.47, 'LogP': 5.92, 'Molecular Refractivity': 141.73, 'TPSA': 81.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 4, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 495.47, 'LogP': 2.31, 'Molecular Refractivity': 125.25, 'TPSA': 126.94, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 1, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['anil_di_alk_A(478)', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
NCC(=O)O
| 1 |
{'Molecular Weight': 75.07, 'LogP': -0.97, 'Molecular Refractivity': 16.69, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 125.15, 'LogP': -1.17, 'Molecular Refractivity': 25.47, 'TPSA': 80.39, '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']}, {'Molecular Weight': 76.05, 'LogP': -0.96, 'Molecular Refractivity': 14.51, 'TPSA': 75.35, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 5, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 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': 122.13, 'LogP': 0.68, 'Molecular Refractivity': 32.04, 'TPSA': 42.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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']}]
|
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O
| 1 |
{'Molecular Weight': 294.34, 'LogP': 0.65, 'Molecular Refractivity': 75.83, 'TPSA': 107.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}
|
[{'Molecular Weight': 280.31, 'LogP': 0.87, 'Molecular Refractivity': 70.25, 'TPSA': 107.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 278.34, 'LogP': 1.48, 'Molecular Refractivity': 73.17, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 280.31, 'LogP': 0.87, 'Molecular Refractivity': 70.25, 'TPSA': 107.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 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': 270.34, 'LogP': 1.23, 'Molecular Refractivity': 66.31, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}]
|
[{'Molecular Weight': 292.36, 'LogP': 1.78, 'Molecular Refractivity': 77.91, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 263.32, 'LogP': 1.14, 'Molecular Refractivity': 69.12, 'TPSA': 85.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'Molecular Weight': 357.4, 'LogP': 1.93, 'Molecular Refractivity': 93.48, 'TPSA': 120.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 320.4, 'LogP': 1.73, 'Molecular Refractivity': 81.03, 'TPSA': 87.21, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 377.42, 'LogP': 1.36, 'Molecular Refractivity': 94.76, 'TPSA': 97.83, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
| 1 |
{'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': 356.51, 'LogP': 3.62, 'Molecular Refractivity': 107.83, 'TPSA': 64.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['catechol_A(92)', 'Aliphatic_long_chain', 'catechol']}, {'Molecular Weight': 307.48, 'LogP': 3.2, 'Molecular Refractivity': 92.93, 'TPSA': 66.48, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 182.22, 'LogP': 0.73, 'Molecular Refractivity': 49.77, 'TPSA': 49.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 13, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 501.67, 'LogP': 5.51, 'Molecular Refractivity': 146.34, 'TPSA': 81.0, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 10, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 447.58, 'LogP': 3.08, 'Molecular Refractivity': 132.87, 'TPSA': 79.2, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['anil_di_alk_E(186)', 'Aliphatic_long_chain']}, {'Molecular Weight': 729.89, 'LogP': 7.05, 'Molecular Refractivity': 200.73, 'TPSA': 89.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 326.8, 'LogP': 2.55, 'Molecular Refractivity': 81.45, 'TPSA': 63.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 417.55, 'LogP': 5.75, 'Molecular Refractivity': 124.75, 'TPSA': 43.63, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 3, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'triple_bond']}]
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
| 1 |
{'Molecular Weight': 527.53, 'LogP': 1.03, 'Molecular Refractivity': 130.34, 'TPSA': 185.84, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 4, 'Chiral Centers': 6, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}
|
[{'Molecular Weight': 543.53, 'LogP': 0.0, 'Molecular Refractivity': 131.75, 'TPSA': 206.07, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}, {'Molecular Weight': 543.53, 'LogP': 0.0, 'Molecular Refractivity': 131.75, 'TPSA': 206.07, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}, {'Molecular Weight': 497.5, 'LogP': 1.02, 'Molecular Refractivity': 123.79, 'TPSA': 176.61, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 3, 'Chiral Centers': 6, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['quinone_A(370)', 'hydroquinone']}, {'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': 695.06, 'LogP': 0.55, 'Molecular Refractivity': 160.28, 'TPSA': 293.52, 'Hydrogen Bond_Donors': 9, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 47, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Michael_acceptor_4', 'Sulfonic_acid_2']}]
|
[{'Molecular Weight': 614.75, 'LogP': 3.43, 'Molecular Refractivity': 149.33, 'TPSA': 176.89, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 10, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Sulfonic_acid_2']}, {'Molecular Weight': 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': 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': 366.41, 'LogP': 1.74, 'Molecular Refractivity': 93.35, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
| 1 |
{'Molecular Weight': 305.2, 'LogP': 1.93, 'Molecular Refractivity': 79.41, 'TPSA': 66.56, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['anil_di_alk_E(186)', 'alkyl_halide']}
|
[{'Molecular Weight': 304.22, 'LogP': 3.38, 'Molecular Refractivity': 80.67, 'TPSA': 40.54, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['anil_di_alk_E(186)', 'alkyl_halide']}, {'Molecular Weight': 358.27, 'LogP': 3.26, 'Molecular Refractivity': 94.94, 'TPSA': 58.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 252.1, 'LogP': 1.17, 'Molecular Refractivity': 59.01, 'TPSA': 69.48, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 15, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 156.06, 'LogP': 1.4, 'Molecular Refractivity': 38.94, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['alkyl_halide']}, {'Molecular Weight': 498.43, 'LogP': 3.27, 'Molecular Refractivity': 130.44, 'TPSA': 84.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['anil_di_alk_E(186)', 'alkyl_halide']}]
|
[{'Molecular Weight': 655.08, 'LogP': 4.74, 'Molecular Refractivity': 135.42, 'TPSA': 135.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide', 'phosphor']}, {'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': 519.42, 'LogP': 3.11, 'Molecular Refractivity': 121.62, 'TPSA': 92.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 7, 'Chiral Centers': 5, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['alkyl_halide', 'isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 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': 355.36, 'LogP': -1.04, 'Molecular Refractivity': 87.5, 'TPSA': 214.5, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 3, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'imine_1', 'imine_2', 'nitro_group', 'N-nitroso', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_3']}]
|
C[N+](C)(C)CC(=O)O
| 1 |
{'Molecular Weight': 118.16, 'LogP': -0.22, 'Molecular Refractivity': 30.54, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}
|
[{'Molecular Weight': 161.2, 'LogP': -1.81, 'Molecular Refractivity': 38.53, 'TPSA': 60.36, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 1, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 290.4, 'LogP': 0.27, 'Molecular Refractivity': 76.95, 'TPSA': 52.6, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 2, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 139.63, 'LogP': -3.31, 'Molecular Refractivity': 29.99, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 146.21, 'LogP': 0.26, 'Molecular Refractivity': 39.53, 'TPSA': 26.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 10, 'Formal Charge': 1, 'Total Rings': 0, 'Structural Alerts': ['quaternary_nitrogen_2']}, {'Molecular Weight': 336.21, 'LogP': -10.73, 'Molecular Refractivity': 58.17, 'TPSA': 161.34, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 704.92, 'LogP': 2.8, 'Molecular Refractivity': 192.41, 'TPSA': 160.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 8, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'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': 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']}]
|
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
| 1 |
{'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': 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': 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': 295.39, 'LogP': 2.98, 'Molecular Refractivity': 91.18, 'TPSA': 26.79, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 368.82, 'LogP': 3.28, 'Molecular Refractivity': 98.64, 'TPSA': 49.85, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 252.27, 'LogP': 2.64, 'Molecular Refractivity': 72.64, 'TPSA': 63.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 474.6, 'LogP': 5.41, 'Molecular Refractivity': 138.16, 'TPSA': 59.08, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 333.34, 'LogP': 3.67, 'Molecular Refractivity': 93.29, 'TPSA': 48.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 419.91, 'LogP': 4.95, 'Molecular Refractivity': 115.84, 'TPSA': 46.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phthalimide']}, {'Molecular Weight': 277.41, 'LogP': 4.52, 'Molecular Refractivity': 87.56, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
| 1 |
{'Molecular Weight': 380.87, 'LogP': 5.87, 'Molecular Refractivity': 110.75, 'TPSA': 27.69, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}
|
[{'Molecular Weight': 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': 378.9, 'LogP': 5.65, 'Molecular Refractivity': 113.16, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}, {'Molecular Weight': 405.97, 'LogP': 6.22, 'Molecular Refractivity': 124.63, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['alkyl_halide', 'stilbene']}, {'Molecular Weight': 310.4, 'LogP': 5.19, 'Molecular Refractivity': 97.79, 'TPSA': 17.82, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 320.05, 'LogP': 5.93, 'Molecular Refractivity': 80.24, 'TPSA': 0.0, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 0, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['alkyl_halide']}]
|
[{'Molecular Weight': 540.65, 'LogP': 5.56, 'Molecular Refractivity': 150.22, 'TPSA': 77.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 416.48, 'LogP': 5.15, 'Molecular Refractivity': 120.38, 'TPSA': 71.36, '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': 418.28, 'LogP': 5.45, 'Molecular Refractivity': 109.56, 'TPSA': 37.05, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 360.42, 'LogP': 4.94, 'Molecular Refractivity': 104.41, 'TPSA': 78.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3', 'stilbene']}]
|
CC(C)(N)Cc1ccccc1
| 1 |
{'Molecular Weight': 149.24, 'LogP': 1.97, 'Molecular Refractivity': 48.41, 'TPSA': 26.02, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 182.17, 'LogP': -0.23, 'Molecular Refractivity': 38.85, 'TPSA': 89.34, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': 'None'}, {'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': 428.31, 'LogP': 4.36, 'Molecular Refractivity': 105.62, 'TPSA': 133.52, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['phosphor', 'stilbene']}, {'Molecular Weight': 172.27, 'LogP': 1.7, 'Molecular Refractivity': 48.88, 'TPSA': 40.46, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 149.22, 'LogP': 0.11, 'Molecular Refractivity': 38.68, 'TPSA': 63.32, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 9, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['thiol_2']}]
|
[{'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': 303.38, 'LogP': 2.1, 'Molecular Refractivity': 84.34, 'TPSA': 75.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['charged_oxygen_or_sulfur_atoms']}, {'Molecular Weight': 214.27, 'LogP': 2.54, 'Molecular Refractivity': 65.63, 'TPSA': 37.38, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 470.53, 'LogP': 4.0, 'Molecular Refractivity': 123.6, 'TPSA': 127.39, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'imine_2', 'phenol_ester']}, {'Molecular Weight': 328.8, 'LogP': 3.76, 'Molecular Refractivity': 93.47, 'TPSA': 87.05, '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'}]
|
NC(=O)c1ccccc1Nc1cccc(Oc2ccccc2)c1
| 0 |
{'Molecular Weight': 304.35, 'LogP': 4.32, 'Molecular Refractivity': 91.2, 'TPSA': 64.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 281.23, 'LogP': 4.15, 'Molecular Refractivity': 68.13, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 393.47, 'LogP': 4.51, 'Molecular Refractivity': 113.99, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 261.71, 'LogP': 4.09, 'Molecular Refractivity': 72.87, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 241.29, 'LogP': 3.75, 'Molecular Refractivity': 72.6, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.19, 'LogP': 3.91, 'Molecular Refractivity': 88.49, 'TPSA': 75.63, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 354.41, 'LogP': 4.69, 'Molecular Refractivity': 99.08, 'TPSA': 81.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 288.31, 'LogP': 3.0, 'Molecular Refractivity': 82.67, 'TPSA': 70.71, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 312.37, 'LogP': 3.75, 'Molecular Refractivity': 89.41, 'TPSA': 67.43, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.49, 'LogP': 3.73, 'Molecular Refractivity': 107.33, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 355.4, 'LogP': 4.56, 'Molecular Refractivity': 105.92, 'TPSA': 64.11, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
COc1ccc(-n2c3c(c4cc(F)ccc42)CN(CCCC(=O)c2ccc(F)cc2)CC3)cc1.Cl
| 0 |
{'Molecular Weight': 496.99, 'LogP': 6.36, 'Molecular Refractivity': 135.98, 'TPSA': 34.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 459.51, 'LogP': 2.7, 'Molecular Refractivity': 126.66, 'TPSA': 110.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.51, 'LogP': 4.69, 'Molecular Refractivity': 109.83, 'TPSA': 19.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 491.63, 'LogP': 5.75, 'Molecular Refractivity': 141.3, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 475.58, 'LogP': 5.31, 'Molecular Refractivity': 134.21, 'TPSA': 35.58, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 540.59, 'LogP': 4.86, 'Molecular Refractivity': 139.73, 'TPSA': 59.83, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 554.61, 'LogP': 5.17, 'Molecular Refractivity': 160.04, 'TPSA': 113.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.5, 'LogP': 2.92, 'Molecular Refractivity': 121.59, 'TPSA': 90.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12
| 1 |
{'Molecular Weight': 474.55, 'LogP': 2.22, 'Molecular Refractivity': 120.34, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 34, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 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': 462.54, 'LogP': 2.2, 'Molecular Refractivity': 115.89, 'TPSA': 138.2, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 7, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.49, 'LogP': 4.17, 'Molecular Refractivity': 101.39, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 442.45, 'LogP': 1.9, 'Molecular Refractivity': 106.05, 'TPSA': 141.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 416.51, 'LogP': 2.37, 'Molecular Refractivity': 109.14, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 8, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 316.44, 'LogP': 3.3, 'Molecular Refractivity': 87.65, 'TPSA': 54.37, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 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': 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': 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': 396.57, 'LogP': 6.57, 'Molecular Refractivity': 116.71, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 2, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain', 'isolated_alkene']}]
|
CN(C)C(=O)C[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
| 0 |
{'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': 868.46, 'LogP': 8.66, 'Molecular Refractivity': 237.05, 'TPSA': 172.03, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 61, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 832.06, 'LogP': 9.31, 'Molecular Refractivity': 234.33, 'TPSA': 139.08, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 15, 'Chiral Centers': 0, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['anil_di_alk_B(251)', 'imine_1', 'quaternary_nitrogen_1', 'Sulfonic_acid_2']}, {'Molecular Weight': 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': 498.66, 'LogP': 5.26, 'Molecular Refractivity': 146.98, 'TPSA': 73.39, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 555.74, 'LogP': 7.69, 'Molecular Refractivity': 156.57, 'TPSA': 112.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 13, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 879.88, 'LogP': 9.24, 'Molecular Refractivity': 234.47, 'TPSA': 137.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 1600.43, 'LogP': 11.78, 'Molecular Refractivity': 417.48, 'TPSA': 258.53, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 20, 'Rotatable Bonds': 33, 'Chiral Centers': 4, 'Heavy Atoms': 109, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 520.64, 'LogP': 6.23, 'Molecular Refractivity': 156.86, 'TPSA': 104.7, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
COc1ccc(C2(C(=O)OCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
| 0 |
{'Molecular Weight': 444.02, 'LogP': 5.35, 'Molecular Refractivity': 126.2, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, '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': 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': 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': 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': 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': 342.53, 'LogP': 5.3, 'Molecular Refractivity': 95.76, 'TPSA': 25.78, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 479.48, 'LogP': 5.61, 'Molecular Refractivity': 134.19, 'TPSA': 48.47, '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': ['Aliphatic_long_chain']}, {'Molecular Weight': 465.64, 'LogP': 7.1, 'Molecular Refractivity': 143.53, 'TPSA': 41.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 401.08, 'LogP': 5.96, 'Molecular Refractivity': 118.61, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 367.49, 'LogP': 3.19, 'Molecular Refractivity': 107.34, 'TPSA': 47.36, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
CC(CO)(CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1
| 0 |
{'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': 250.2, 'LogP': 3.04, 'Molecular Refractivity': 60.42, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 613.8, 'LogP': 2.87, 'Molecular Refractivity': 174.07, 'TPSA': 118.03, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 5, 'Heavy Atoms': 45, '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': 519.57, 'LogP': 5.36, 'Molecular Refractivity': 128.81, 'TPSA': 110.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 496.63, 'LogP': 3.9, 'Molecular Refractivity': 138.43, 'TPSA': 101.49, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 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': 539.66, 'LogP': 5.01, 'Molecular Refractivity': 152.32, 'TPSA': 90.29, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 539.1, 'LogP': 5.64, 'Molecular Refractivity': 146.86, 'TPSA': 92.42, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 357.4, 'LogP': 1.93, 'Molecular Refractivity': 93.48, 'TPSA': 120.09, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 353.4, 'LogP': 3.76, 'Molecular Refractivity': 96.94, 'TPSA': 78.01, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
O=C1N(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CNC12CCCC2
| 0 |
{'Molecular Weight': 565.62, 'LogP': 4.88, 'Molecular Refractivity': 152.55, 'TPSA': 87.22, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}
|
[{'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': 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': 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': 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': 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': 528.54, 'LogP': 6.07, 'Molecular Refractivity': 125.57, 'TPSA': 41.57, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'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': 601.64, 'LogP': 4.78, 'Molecular Refractivity': 158.13, 'TPSA': 107.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 565.2, 'LogP': 5.32, 'Molecular Refractivity': 161.29, 'TPSA': 55.89, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
| 1 |
{'Molecular Weight': 310.44, 'LogP': 3.92, 'Molecular Refractivity': 91.39, 'TPSA': 29.46, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 5, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}
|
[{'Molecular Weight': 312.45, 'LogP': 3.88, 'Molecular Refractivity': 90.49, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 310.48, 'LogP': 4.87, 'Molecular Refractivity': 94.63, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}, {'Molecular Weight': 336.45, 'LogP': 3.33, 'Molecular Refractivity': 89.07, 'TPSA': 57.53, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 337.46, 'LogP': 4.22, 'Molecular Refractivity': 96.35, 'TPSA': 46.26, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 6, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 356.51, 'LogP': 5.35, 'Molecular Refractivity': 102.13, 'TPSA': 46.53, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 514.69, 'LogP': 7.57, 'Molecular Refractivity': 145.97, 'TPSA': 66.14, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 7, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 447.66, 'LogP': 5.01, 'Molecular Refractivity': 124.88, 'TPSA': 86.63, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 222.37, 'LogP': 3.92, 'Molecular Refractivity': 68.23, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 3, 'Heavy Atoms': 16, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}]
|
CC(=O)N[C@H]1[C@H](OC/C=C\CO)O[C@H](CO)[C@@H](O)[C@@H]1O
| 0 |
{'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': 450.92, 'LogP': 1.61, 'Molecular Refractivity': 113.27, 'TPSA': 108.61, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 6, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 500.63, 'LogP': 2.59, 'Molecular Refractivity': 128.65, 'TPSA': 146.05, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 16, 'Chiral Centers': 8, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1', 'Three-membered_heterocycle']}, {'Molecular Weight': 244.21, 'LogP': -3.01, 'Molecular Refractivity': 51.55, 'TPSA': 143.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 4, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 342.3, 'LogP': -5.4, 'Molecular Refractivity': 68.64, 'TPSA': 189.53, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 11, 'Rotatable Bonds': 5, 'Chiral Centers': 9, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 244.21, 'LogP': -3.17, 'Molecular Refractivity': 53.71, 'TPSA': 143.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 17, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 476.27, 'LogP': -1.79, 'Molecular Refractivity': 98.94, 'TPSA': 143.89, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['iodine']}, {'Molecular Weight': 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': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 282.25, 'LogP': -1.81, 'Molecular Refractivity': 67.27, 'TPSA': 113.78, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['triple_bond']}, {'Molecular Weight': 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'}]
|
OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@@H]1O
| 1 |
{'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': 180.16, 'LogP': -3.22, 'Molecular Refractivity': 36.01, 'TPSA': 110.38, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 180.16, 'LogP': -3.22, 'Molecular Refractivity': 35.99, 'TPSA': 110.38, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 178.14, 'LogP': -3.01, 'Molecular Refractivity': 34.99, 'TPSA': 107.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 163.17, 'LogP': -2.97, 'Molecular Refractivity': 36.9, 'TPSA': 92.95, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 11, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}, {'Molecular Weight': 179.17, 'LogP': -3.25, 'Molecular Refractivity': 37.95, 'TPSA': 116.17, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 12, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 317.29, 'LogP': -2.68, 'Molecular Refractivity': 70.35, 'TPSA': 156.55, 'Hydrogen Bond_Donors': 6, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 398.46, 'LogP': 1.31, 'Molecular Refractivity': 104.11, 'TPSA': 99.38, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 5, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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']}]
|
COc1ccc2[nH]c3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@@H]([C@@H]1O)N2C)OCO4
| 1 |
{'Molecular Weight': 784.89, 'LogP': 4.19, 'Molecular Refractivity': 204.77, 'TPSA': 164.28, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 14, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 56, 'Formal Charge': 0, 'Total Rings': 11, 'Structural Alerts': ['mannich_A(296)', 'phenol_ester']}
|
[{'Molecular Weight': 761.85, 'LogP': 3.41, 'Molecular Refractivity': 194.58, 'TPSA': 168.72, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 3, 'Chiral Centers': 7, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['mannich_A(296)', 'phenol_ester']}, {'Molecular Weight': 810.99, 'LogP': 3.99, 'Molecular Refractivity': 220.43, 'TPSA': 154.1, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 59, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'isolated_alkene']}, {'Molecular Weight': 824.97, 'LogP': 3.52, 'Molecular Refractivity': 220.57, 'TPSA': 171.17, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 9, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['>_2_ester_groups', 'aldehyde', 'isolated_alkene']}, {'Molecular Weight': 753.94, 'LogP': 2.73, 'Molecular Refractivity': 208.06, 'TPSA': 164.82, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 6, 'Chiral Centers': 9, 'Heavy Atoms': 55, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 924.1, 'LogP': 6.56, 'Molecular Refractivity': 257.24, 'TPSA': 144.67, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 13, 'Rotatable Bonds': 7, 'Chiral Centers': 9, 'Heavy Atoms': 68, 'Formal Charge': 0, 'Total Rings': 13, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 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': 799.16, 'LogP': 8.33, 'Molecular Refractivity': 230.16, 'TPSA': 106.74, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 22, 'Chiral Centers': 6, 'Heavy Atoms': 58, 'Formal Charge': 2, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'quaternary_nitrogen_1']}, {'Molecular Weight': 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': 864.88, 'LogP': 4.95, 'Molecular Refractivity': 206.56, 'TPSA': 195.73, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 10, 'Chiral Centers': 10, 'Heavy Atoms': 60, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': 'None'}, {'Molecular Weight': 704.92, 'LogP': 2.8, 'Molecular Refractivity': 192.41, 'TPSA': 160.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 8, 'Chiral Centers': 8, 'Heavy Atoms': 51, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}]
|
O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
| 1 |
{'Molecular Weight': 302.24, 'LogP': 2.91, 'Molecular Refractivity': 74.31, 'TPSA': 139.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['azo_A(324)', 'diazo_group']}
|
[{'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': 116.07, 'LogP': -0.29, 'Molecular Refractivity': 24.41, 'TPSA': 74.6, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 8, 'Formal Charge': 0, 'Total Rings': 0, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 872.89, 'LogP': 6.67, 'Molecular Refractivity': 209.01, 'TPSA': 359.42, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 58, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['azo_A(324)', 'aniline', 'diazo_group', 'Sulfonic_acid_2']}, {'Molecular Weight': 197.19, 'LogP': 0.05, 'Molecular Refractivity': 49.09, 'TPSA': 103.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['catechol_A(92)', 'catechol']}, {'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': 246.22, 'LogP': 1.45, 'Molecular Refractivity': 63.54, 'TPSA': 95.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 196.16, 'LogP': 0.74, 'Molecular Refractivity': 46.95, 'TPSA': 94.83, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['aldehyde']}, {'Molecular Weight': 251.24, 'LogP': 1.37, 'Molecular Refractivity': 62.94, 'TPSA': 88.35, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 295.3, 'LogP': 3.42, 'Molecular Refractivity': 86.32, 'TPSA': 88.09, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hzone_phenol_A(479)', 'imine_imine_B(3)', 'imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 352.43, 'LogP': 3.08, 'Molecular Refractivity': 103.51, 'TPSA': 64.01, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['catechol_A(92)', 'catechol', 'Michael_acceptor_1']}]
|
Cc1ccc(N(c2ncnc(N)c2[N+](=O)[O-])C2CCCCC2)cc1
| 0 |
{'Molecular Weight': 327.39, 'LogP': 3.75, 'Molecular Refractivity': 93.29, 'TPSA': 98.18, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'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': 278.34, 'LogP': 1.48, 'Molecular Refractivity': 73.17, 'TPSA': 97.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['aniline']}, {'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': 285.35, 'LogP': 1.94, 'Molecular Refractivity': 81.91, 'TPSA': 73.91, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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': 324.43, 'LogP': 3.09, 'Molecular Refractivity': 97.34, 'TPSA': 62.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain']}, {'Molecular Weight': 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': 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': 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': 352.85, 'LogP': 4.58, 'Molecular Refractivity': 99.32, 'TPSA': 64.69, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['2-halo_pyridine']}]
|
O=C(COCc1ccccc1)N[C@@H]1c2ccccc2CC[C@@H]1OCc1ccccc1
| 0 |
{'Molecular Weight': 401.51, 'LogP': 4.59, 'Molecular Refractivity': 116.76, 'TPSA': 47.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 287.41, 'LogP': 4.99, 'Molecular Refractivity': 95.76, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 393.47, 'LogP': 4.51, 'Molecular Refractivity': 113.99, 'TPSA': 80.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['amino_acridine_A(46)', 'Polycyclic_aromatic_hydrocarbon_2']}, {'Molecular Weight': 405.63, 'LogP': 4.73, 'Molecular Refractivity': 131.39, 'TPSA': 78.06, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 2, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 481.51, 'LogP': 4.63, 'Molecular Refractivity': 134.93, 'TPSA': 123.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['Aliphatic_long_chain']}]
|
[{'Molecular Weight': 279.29, 'LogP': 3.7, 'Molecular Refractivity': 77.5, 'TPSA': 52.33, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 257.31, 'LogP': 3.42, 'Molecular Refractivity': 71.7, 'TPSA': 42.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 354.41, 'LogP': 4.69, 'Molecular Refractivity': 99.08, 'TPSA': 81.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 410.41, 'LogP': 5.49, 'Molecular Refractivity': 100.83, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 367.49, 'LogP': 3.73, 'Molecular Refractivity': 107.33, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 9, 'Chiral Centers': 1, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c([C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)n1)S(C)(=O)=O
| 1 |
{'Molecular Weight': 968.3, 'LogP': 7.66, 'Molecular Refractivity': 211.21, 'TPSA': 157.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 11, 'Chiral Centers': 3, 'Heavy Atoms': 64, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['triple_bond']}
|
[{'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': 597.66, 'LogP': 4.02, 'Molecular Refractivity': 144.49, 'TPSA': 124.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 1, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 525.61, 'LogP': 3.28, 'Molecular Refractivity': 145.67, 'TPSA': 112.04, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': 'None'}, {'Molecular Weight': 1113.2, 'LogP': 9.45, 'Molecular Refractivity': 285.22, 'TPSA': 199.58, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 15, 'Chiral Centers': 8, 'Heavy Atoms': 80, 'Formal Charge': 0, 'Total Rings': 10, 'Structural Alerts': ['anil_di_alk_A(478)']}, {'Molecular Weight': 717.78, 'LogP': 4.58, 'Molecular Refractivity': 180.91, 'TPSA': 159.37, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 12, 'Rotatable Bonds': 13, 'Chiral Centers': 2, 'Heavy Atoms': 51, 'Formal Charge': 1, 'Total Rings': 5, 'Structural Alerts': ['quaternary_nitrogen_1']}]
|
[{'Molecular Weight': 654.58, 'LogP': 4.22, 'Molecular Refractivity': 136.76, 'TPSA': 103.78, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 5, 'Heavy Atoms': 44, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 621.61, 'LogP': 6.58, 'Molecular Refractivity': 152.94, 'TPSA': 108.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 11, 'Chiral Centers': 0, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'imine_2']}, {'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': 719.29, 'LogP': 8.32, 'Molecular Refractivity': 143.13, 'TPSA': 58.2, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['halogenated_ring_2', 'iodine']}, {'Molecular Weight': 574.79, 'LogP': 6.34, 'Molecular Refractivity': 165.38, 'TPSA': 61.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 3, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
COc1ccc(NC(=O)C(c2cc3c(cc2[N+](=O)[O-])OCO3)N(C)C)cc1
| 0 |
{'Molecular Weight': 373.37, 'LogP': 2.57, 'Molecular Refractivity': 97.27, 'TPSA': 103.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 284.36, 'LogP': 2.21, 'Molecular Refractivity': 81.6, 'TPSA': 53.43, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': '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': 323.42, 'LogP': 1.63, 'Molecular Refractivity': 82.44, 'TPSA': 78.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 446.46, 'LogP': 3.52, 'Molecular Refractivity': 119.42, 'TPSA': 86.33, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.46, 'LogP': 5.1, 'Molecular Refractivity': 108.85, 'TPSA': 63.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 405.55, 'LogP': 3.91, 'Molecular Refractivity': 107.38, 'TPSA': 73.22, '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': 'None'}, {'Molecular Weight': 417.53, 'LogP': 2.8, 'Molecular Refractivity': 112.14, 'TPSA': 78.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 451.5, 'LogP': 2.92, 'Molecular Refractivity': 121.59, 'TPSA': 90.61, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
O=C(O)CCc1cc2n(n1)CCCN(Cc1cc3c(cc1Cl)OCO3)C2
| 0 |
{'Molecular Weight': 377.83, 'LogP': 2.69, 'Molecular Refractivity': 94.49, 'TPSA': 76.82, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 359.26, 'LogP': 2.67, 'Molecular Refractivity': 76.08, 'TPSA': 88.65, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 1, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 435.53, 'LogP': 4.16, 'Molecular Refractivity': 121.39, 'TPSA': 112.07, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 591.56, 'LogP': 8.52, 'Molecular Refractivity': 158.31, 'TPSA': 97.75, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 13, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'Michael_acceptor_1']}, {'Molecular Weight': 320.34, 'LogP': 2.73, 'Molecular Refractivity': 82.85, 'TPSA': 93.06, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['isolated_alkene']}]
|
[{'Molecular Weight': 312.78, 'LogP': 1.44, 'Molecular Refractivity': 73.81, 'TPSA': 68.09, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.72, 'LogP': 2.2, 'Molecular Refractivity': 145.76, 'TPSA': 141.17, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 8, 'Chiral Centers': 3, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 472.59, 'LogP': 3.92, 'Molecular Refractivity': 133.4, 'TPSA': 68.62, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}, {'Molecular Weight': 355.22, 'LogP': 1.99, 'Molecular Refractivity': 76.78, 'TPSA': 68.21, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 1, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 427.55, 'LogP': 3.65, 'Molecular Refractivity': 118.03, 'TPSA': 84.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
O=C(N/N=C/c1ccc2c(c1)OCO2)C(=O)Nc1cccc(Cl)c1
| 0 |
{'Molecular Weight': 345.74, 'LogP': 2.16, 'Molecular Refractivity': 88.38, 'TPSA': 89.02, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['diketo_group', 'imine_1', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 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': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 231.09, 'LogP': 1.81, 'Molecular Refractivity': 59.11, 'TPSA': 74.26, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 14, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 275.22, 'LogP': 1.66, 'Molecular Refractivity': 68.53, 'TPSA': 117.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
[{'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': 325.38, 'LogP': 4.14, 'Molecular Refractivity': 100.43, 'TPSA': 63.06, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 25, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 441.83, 'LogP': 3.26, 'Molecular Refractivity': 111.37, 'TPSA': 140.86, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['azo_A(324)', 'beta-keto/anhydride', 'diazo_group']}, {'Molecular Weight': 297.31, 'LogP': 3.29, 'Molecular Refractivity': 84.77, 'TPSA': 68.88, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond']}, {'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']}]
|
CC1CCNc2cc3nc(O)cc(C(F)(F)F)c3cc21
| 0 |
{'Molecular Weight': 282.26, 'LogP': 3.88, 'Molecular Refractivity': 69.93, 'TPSA': 45.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 378.32, 'LogP': 4.45, 'Molecular Refractivity': 82.35, 'TPSA': 45.15, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 361.37, 'LogP': 1.54, 'Molecular Refractivity': 95.04, 'TPSA': 75.01, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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': 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': 353.43, 'LogP': 4.45, 'Molecular Refractivity': 106.76, 'TPSA': 46.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 411.69, 'LogP': 4.27, 'Molecular Refractivity': 81.19, 'TPSA': 69.56, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 379.46, 'LogP': 5.1, 'Molecular Refractivity': 108.85, 'TPSA': 63.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 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']}]
|
CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
| 1 |
{'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': 720.96, 'LogP': 5.91, 'Molecular Refractivity': 196.9, 'TPSA': 145.78, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 17, 'Chiral Centers': 4, 'Heavy Atoms': 50, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 719.92, 'LogP': 2.58, 'Molecular Refractivity': 198.16, 'TPSA': 158.47, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 20, 'Chiral Centers': 5, 'Heavy Atoms': 52, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['Three-membered_heterocycle']}, {'Molecular Weight': 1239.45, 'LogP': -1.46, 'Molecular Refractivity': 325.6, 'TPSA': 438.27, 'Hydrogen Bond_Donors': 16, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 32, 'Chiral Centers': 9, 'Heavy Atoms': 89, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 767.91, 'LogP': 1.52, 'Molecular Refractivity': 203.17, 'TPSA': 250.91, 'Hydrogen Bond_Donors': 8, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 20, 'Chiral Centers': 4, 'Heavy Atoms': 54, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 609.62, 'LogP': 4.29, 'Molecular Refractivity': 157.89, 'TPSA': 179.67, 'Hydrogen Bond_Donors': 5, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['phosphor']}, {'Molecular Weight': 597.76, 'LogP': 2.88, 'Molecular Refractivity': 155.58, 'TPSA': 196.22, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 19, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['azo_A(324)', 'Aliphatic_long_chain', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3']}, {'Molecular Weight': 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': 543.67, 'LogP': 3.85, 'Molecular Refractivity': 145.83, 'TPSA': 151.51, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 10, 'Chiral Centers': 1, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}, {'Molecular Weight': 583.76, 'LogP': 2.64, 'Molecular Refractivity': 157.03, 'TPSA': 146.36, 'Hydrogen Bond_Donors': 4, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 15, 'Chiral Centers': 4, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
| 1 |
{'Molecular Weight': 282.34, 'LogP': 2.39, 'Molecular Refractivity': 68.05, 'TPSA': 53.99, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}
|
[{'Molecular Weight': 284.35, 'LogP': 2.19, 'Molecular Refractivity': 69.05, 'TPSA': 57.15, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 0, 'Chiral Centers': 8, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 384.43, 'LogP': 2.6, 'Molecular Refractivity': 89.79, 'TPSA': 100.52, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 312.41, 'LogP': 3.23, 'Molecular Refractivity': 78.45, 'TPSA': 46.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 8, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 298.38, 'LogP': 2.84, 'Molecular Refractivity': 73.84, 'TPSA': 46.15, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 1, 'Chiral Centers': 8, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 299.37, 'LogP': 1.93, 'Molecular Refractivity': 81.56, 'TPSA': 38.77, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 1, 'Chiral Centers': 4, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 302.46, 'LogP': 4.08, 'Molecular Refractivity': 86.39, 'TPSA': 32.76, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 0, 'Chiral Centers': 7, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['isolated_alkene', 'Three-membered_heterocycle']}, {'Molecular Weight': 400.48, 'LogP': 3.03, 'Molecular Refractivity': 102.71, 'TPSA': 77.1, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['peroxide']}, {'Molecular Weight': 406.48, 'LogP': 0.95, 'Molecular Refractivity': 100.22, 'TPSA': 113.29, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 2, 'Chiral Centers': 9, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 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': 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']}]
|
O=C(NCCOc1ccccc1)N(Cc1ccsc1)CC(F)(F)F
| 0 |
{'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']}
|
[{'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': 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': 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': 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': 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': 410.41, 'LogP': 5.49, 'Molecular Refractivity': 100.83, 'TPSA': 50.36, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 257.31, 'LogP': 3.42, 'Molecular Refractivity': 71.7, 'TPSA': 42.24, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 425.51, 'LogP': 2.99, 'Molecular Refractivity': 114.67, 'TPSA': 88.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 9, 'Chiral Centers': 0, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 308.35, 'LogP': 4.4, 'Molecular Refractivity': 78.38, 'TPSA': 32.34, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 1, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](Cc6ccccc6)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
| 0 |
{'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': 730.05, 'LogP': 8.62, 'Molecular Refractivity': 207.65, 'TPSA': 125.38, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 8, 'Chiral Centers': 12, 'Heavy Atoms': 53, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['isolated_alkene']}, {'Molecular Weight': 554.72, 'LogP': 6.73, 'Molecular Refractivity': 147.96, 'TPSA': 87.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 7, 'Heavy Atoms': 40, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 570.77, 'LogP': 6.83, 'Molecular Refractivity': 153.81, 'TPSA': 117.97, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 9, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 529.79, 'LogP': 4.41, 'Molecular Refractivity': 148.31, 'TPSA': 59.0, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 10, 'Heavy Atoms': 38, 'Formal Charge': 1, 'Total Rings': 6, 'Structural Alerts': ['isolated_alkene', 'quaternary_nitrogen_2']}]
|
[{'Molecular Weight': 587.8, 'LogP': 7.71, 'Molecular Refractivity': 167.49, 'TPSA': 72.91, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 6, 'Heavy Atoms': 43, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['triple_bond']}, {'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': 480.69, 'LogP': 6.79, 'Molecular Refractivity': 136.59, 'TPSA': 71.44, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 6, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['aldehyde', 'isolated_alkene', 'Michael_acceptor_4']}, {'Molecular Weight': 569.7, 'LogP': 4.62, 'Molecular Refractivity': 149.45, 'TPSA': 128.32, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 6, 'Chiral Centers': 8, 'Heavy Atoms': 41, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1
| 1 |
{'Molecular Weight': 309.48, 'LogP': 5.02, 'Molecular Refractivity': 93.69, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 296.44, 'LogP': 4.24, 'Molecular Refractivity': 89.62, 'TPSA': 6.48, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['het_thio_666_A(13)']}, {'Molecular Weight': 263.38, 'LogP': 3.83, 'Molecular Refractivity': 85.91, 'TPSA': 12.03, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['styrene_A(13)', 'Aliphatic_long_chain']}, {'Molecular Weight': 279.38, 'LogP': 3.96, 'Molecular Refractivity': 87.47, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 295.45, 'LogP': 4.68, 'Molecular Refractivity': 92.7, 'TPSA': 3.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 331.87, 'LogP': 4.88, 'Molecular Refractivity': 94.39, 'TPSA': 12.47, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['stilbene']}]
|
[{'Molecular Weight': 353.43, 'LogP': 4.45, 'Molecular Refractivity': 106.76, 'TPSA': 46.4, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 368.5, 'LogP': 4.59, 'Molecular Refractivity': 106.15, 'TPSA': 49.41, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 433.59, 'LogP': 5.51, 'Molecular Refractivity': 128.98, 'TPSA': 49.77, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 311.41, 'LogP': 4.51, 'Molecular Refractivity': 90.15, 'TPSA': 49.33, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
COc1ccc(S(=O)(=O)N2CC(C)N(C(=O)N(C)C)C2C)cc1
| 0 |
{'Molecular Weight': 341.43, 'LogP': 1.42, 'Molecular Refractivity': 86.73, 'TPSA': 70.16, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 323.42, 'LogP': 1.63, 'Molecular Refractivity': 82.44, 'TPSA': 78.51, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 365.84, 'LogP': 2.71, 'Molecular Refractivity': 93.9, 'TPSA': 92.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 391.56, 'LogP': 3.49, 'Molecular Refractivity': 108.03, 'TPSA': 43.86, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, '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': 417.53, 'LogP': 2.8, 'Molecular Refractivity': 112.14, 'TPSA': 78.95, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 360.42, 'LogP': 4.94, 'Molecular Refractivity': 104.41, 'TPSA': 78.3, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 27, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['azo_A(324)', 'Azido_group', 'diazo_group', 'quaternary_nitrogen_3', 'stilbene']}, {'Molecular Weight': 412.47, 'LogP': 3.21, 'Molecular Refractivity': 108.5, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 379.46, 'LogP': 5.1, 'Molecular Refractivity': 108.85, 'TPSA': 63.16, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 28, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 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'}]
|
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
| 1 |
{'Molecular Weight': 352.77, 'LogP': 2.81, 'Molecular Refractivity': 86.13, 'TPSA': 71.06, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 3, 'Chiral Centers': 2, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 324.46, 'LogP': 4.05, 'Molecular Refractivity': 95.02, 'TPSA': 37.3, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}, {'Molecular Weight': 310.48, 'LogP': 4.87, 'Molecular Refractivity': 94.63, 'TPSA': 20.23, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 1, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 23, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['isolated_alkene', 'triple_bond']}, {'Molecular Weight': 327.47, 'LogP': 4.14, 'Molecular Refractivity': 94.71, 'TPSA': 52.82, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 6, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'oxime_1', 'Oxygen-nitrogen_single_bond', 'triple_bond']}, {'Molecular Weight': 496.58, 'LogP': 3.76, 'Molecular Refractivity': 129.58, 'TPSA': 100.9, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 8, 'Heavy Atoms': 36, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 300.4, 'LogP': 3.59, 'Molecular Refractivity': 83.01, 'TPSA': 43.37, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 0, 'Chiral Centers': 5, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 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': 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': 528.51, 'LogP': 4.26, 'Molecular Refractivity': 147.89, 'TPSA': 128.59, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Polycyclic_aromatic_hydrocarbon_2', 'Polycyclic_aromatic_hydrocarbon_3']}, {'Molecular Weight': 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': 277.32, 'LogP': 2.69, 'Molecular Refractivity': 75.96, 'TPSA': 62.91, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['mannich_A(296)']}]
|
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
| 1 |
{'Molecular Weight': 299.76, 'LogP': 2.95, 'Molecular Refractivity': 85.75, 'TPSA': 50.46, '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': ['quaternary_nitrogen_1']}
|
[{'Molecular Weight': 286.72, 'LogP': 2.45, 'Molecular Refractivity': 78.17, 'TPSA': 61.69, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 20, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'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': 281.27, 'LogP': 2.38, 'Molecular Refractivity': 78.67, 'TPSA': 84.6, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 313.79, 'LogP': 3.43, 'Molecular Refractivity': 88.61, 'TPSA': 36.86, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 0, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 379.51, 'LogP': 5.18, 'Molecular Refractivity': 121.89, 'TPSA': 18.84, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 409.41, 'LogP': 1.95, 'Molecular Refractivity': 111.31, 'TPSA': 134.0, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 1, 'Chiral Centers': 0, 'Heavy Atoms': 31, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['nitro_group', 'Oxygen-nitrogen_single_bond']}, {'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': 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': 247.3, 'LogP': 3.13, 'Molecular Refractivity': 71.29, 'TPSA': 58.74, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'nitro_group', 'Oxygen-nitrogen_single_bond']}]
|
O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CSCC3)cc1
| 0 |
{'Molecular Weight': 338.43, 'LogP': 3.6, 'Molecular Refractivity': 96.6, 'TPSA': 54.26, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 24, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['indol_3yl_alk(461)', 'hydroxamic_acid', 'Oxygen-nitrogen_single_bond']}
|
[{'Molecular Weight': 353.47, 'LogP': 1.94, 'Molecular Refractivity': 103.82, 'TPSA': 57.5, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 4, 'Chiral Centers': 2, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['dyes5A(27)']}, {'Molecular Weight': 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': 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': 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': 459.46, 'LogP': -0.26, 'Molecular Refractivity': 120.64, 'TPSA': 202.77, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 9, 'Rotatable Bonds': 9, 'Chiral Centers': 2, 'Heavy Atoms': 33, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 530.61, 'LogP': 6.28, 'Molecular Refractivity': 139.38, 'TPSA': 68.17, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 8, 'Chiral Centers': 0, 'Heavy Atoms': 37, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 369.45, 'LogP': 2.07, 'Molecular Refractivity': 101.8, 'TPSA': 88.05, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 262.74, 'LogP': 2.92, 'Molecular Refractivity': 72.76, 'TPSA': 25.24, 'Hydrogen Bond_Donors': 0, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 18, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 554.61, 'LogP': 5.17, 'Molecular Refractivity': 160.04, 'TPSA': 113.73, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 8, 'Rotatable Bonds': 3, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 8, 'Structural Alerts': 'None'}, {'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']}]
|
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
| 1 |
{'Molecular Weight': 453.88, 'LogP': 2.69, 'Molecular Refractivity': 106.63, 'TPSA': 112.74, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 30, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}
|
[{'Molecular Weight': 380.42, 'LogP': 0.95, 'Molecular Refractivity': 94.53, 'TPSA': 105.17, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}, {'Molecular Weight': 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': 414.48, 'LogP': 2.48, 'Molecular Refractivity': 110.1, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 5, 'Chiral Centers': 3, 'Heavy Atoms': 29, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 666.7, 'LogP': -3.9, 'Molecular Refractivity': 156.81, 'TPSA': 302.21, 'Hydrogen Bond_Donors': 7, 'Hydrogen_Bond Acceptors': 16, 'Rotatable Bonds': 12, 'Chiral Centers': 2, 'Heavy Atoms': 45, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Oxygen-nitrogen_single_bond', 'quaternary_nitrogen_1']}, {'Molecular Weight': 378.45, 'LogP': 1.48, 'Molecular Refractivity': 96.81, 'TPSA': 95.94, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 3, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': 'None'}]
|
[{'Molecular Weight': 549.05, 'LogP': 6.14, 'Molecular Refractivity': 148.99, 'TPSA': 97.55, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 39, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['2-halo_pyridine']}, {'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']}, {'Molecular Weight': 559.51, 'LogP': 6.52, 'Molecular Refractivity': 147.96, 'TPSA': 78.43, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 3, 'Heavy Atoms': 38, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': 'None'}, {'Molecular Weight': 499.0, 'LogP': 6.89, 'Molecular Refractivity': 140.89, 'TPSA': 90.9, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 5, 'Rotatable Bonds': 6, 'Chiral Centers': 0, 'Heavy Atoms': 35, 'Formal Charge': 0, 'Total Rings': 5, 'Structural Alerts': ['hydroquinone']}, {'Molecular Weight': 570.7, 'LogP': 4.56, 'Molecular Refractivity': 162.34, 'TPSA': 123.66, 'Hydrogen Bond_Donors': 2, 'Hydrogen_Bond Acceptors': 10, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 42, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': 'None'}]
|
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H](C2CCNC(=N)N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC1=O.N=C1NCCC([C@@H]2NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)CC(N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC2=O)N1
| 1 |
{'Molecular Weight': 1321.44, 'LogP': -15.02, 'Molecular Refractivity': 326.52, 'TPSA': 731.61, 'Hydrogen Bond_Donors': 29, 'Hydrogen_Bond Acceptors': 23, 'Rotatable Bonds': 19, 'Chiral Centers': 8, 'Heavy Atoms': 93, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1', 'Michael_acceptor_1']}
|
[{'Molecular Weight': 1304.55, 'LogP': -4.39, 'Molecular Refractivity': 335.25, 'TPSA': 516.22, 'Hydrogen Bond_Donors': 18, 'Hydrogen_Bond Acceptors': 17, 'Rotatable Bonds': 30, 'Chiral Centers': 12, 'Heavy Atoms': 92, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 685.7, 'LogP': -8.88, 'Molecular Refractivity': 163.9, 'TPSA': 392.86, 'Hydrogen Bond_Donors': 15, 'Hydrogen_Bond Acceptors': 15, 'Rotatable Bonds': 10, 'Chiral Centers': 7, 'Heavy Atoms': 48, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}, {'Molecular Weight': 1422.72, 'LogP': -1.68, 'Molecular Refractivity': 369.3, 'TPSA': 530.87, 'Hydrogen Bond_Donors': 17, 'Hydrogen_Bond Acceptors': 19, 'Rotatable Bonds': 31, 'Chiral Centers': 15, 'Heavy Atoms': 100, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': 'None'}, {'Molecular Weight': 2933.49, 'LogP': -7.96, 'Molecular Refractivity': 766.28, 'TPSA': 1158.72, 'Hydrogen Bond_Donors': 42, 'Hydrogen_Bond Acceptors': 39, 'Rotatable Bonds': 93, 'Chiral Centers': 22, 'Heavy Atoms': 208, 'Formal Charge': 0, 'Total Rings': 9, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 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': 2267.67, 'LogP': -6.03, 'Molecular Refractivity': 593.52, 'TPSA': 911.06, 'Hydrogen Bond_Donors': 33, 'Hydrogen_Bond Acceptors': 29, 'Rotatable Bonds': 54, 'Chiral Centers': 20, 'Heavy Atoms': 162, 'Formal Charge': 0, 'Total Rings': 7, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 2792.42, 'LogP': -7.89, 'Molecular Refractivity': 721.28, 'TPSA': 1189.74, 'Hydrogen Bond_Donors': 44, 'Hydrogen_Bond Acceptors': 38, 'Rotatable Bonds': 109, 'Chiral Centers': 22, 'Heavy Atoms': 194, 'Formal Charge': 0, 'Total Rings': 1, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1991.44, 'LogP': -8.34, 'Molecular Refractivity': 520.04, 'TPSA': 880.38, 'Hydrogen Bond_Donors': 32, 'Hydrogen_Bond Acceptors': 24, 'Rotatable Bonds': 57, 'Chiral Centers': 17, 'Heavy Atoms': 141, 'Formal Charge': 0, 'Total Rings': 6, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 1460.77, 'LogP': -9.39, 'Molecular Refractivity': 381.06, 'TPSA': 765.38, 'Hydrogen Bond_Donors': 31, 'Hydrogen_Bond Acceptors': 22, 'Rotatable Bonds': 36, 'Chiral Centers': 10, 'Heavy Atoms': 103, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Aliphatic_long_chain', 'imine_1', 'imine_2']}, {'Molecular Weight': 2413.74, 'LogP': -16.82, 'Molecular Refractivity': 606.05, 'TPSA': 1106.91, 'Hydrogen Bond_Donors': 37, 'Hydrogen_Bond Acceptors': 36, 'Rotatable Bonds': 58, 'Chiral Centers': 22, 'Heavy Atoms': 168, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Aliphatic_long_chain', 'disulphide', 'imine_1', 'imine_2']}]
|
N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccccc1
| 0 |
{'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': 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': 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': 318.35, 'LogP': 2.01, 'Molecular Refractivity': 82.66, 'TPSA': 95.5, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 4, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 22, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['hydroxamic_acid', 'Michael_acceptor_1', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 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': 330.21, 'LogP': 4.45, 'Molecular Refractivity': 81.6, 'TPSA': 52.47, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 2, 'Chiral Centers': 0, 'Heavy Atoms': 19, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['conjugated_nitrile_group']}, {'Molecular Weight': 447.52, 'LogP': 2.81, 'Molecular Refractivity': 123.38, 'TPSA': 118.31, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 7, 'Rotatable Bonds': 5, 'Chiral Centers': 0, 'Heavy Atoms': 32, 'Formal Charge': 0, 'Total Rings': 4, 'Structural Alerts': ['imine_1']}, {'Molecular Weight': 343.23, 'LogP': 3.35, 'Molecular Refractivity': 91.2, 'TPSA': 74.26, 'Hydrogen Bond_Donors': 3, 'Hydrogen_Bond Acceptors': 2, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['imine_1', 'imine_2', 'Oxygen-nitrogen_single_bond']}, {'Molecular Weight': 285.34, 'LogP': 3.04, 'Molecular Refractivity': 81.14, 'TPSA': 47.56, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 3, 'Rotatable Bonds': 4, 'Chiral Centers': 0, 'Heavy Atoms': 21, 'Formal Charge': 0, 'Total Rings': 3, 'Structural Alerts': ['Michael_acceptor_1', 'polyene']}, {'Molecular Weight': 386.38, 'LogP': 2.21, 'Molecular Refractivity': 90.59, 'TPSA': 84.94, 'Hydrogen Bond_Donors': 1, 'Hydrogen_Bond Acceptors': 6, 'Rotatable Bonds': 7, 'Chiral Centers': 0, 'Heavy Atoms': 26, 'Formal Charge': 0, 'Total Rings': 2, 'Structural Alerts': ['Michael_acceptor_1']}]
|
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