zincid
stringlengths 8
16
| smiles
stringlengths 9
107
| dockscore
float64 -118.83
39.4
| id
stringlengths 12
12
| scaffold
stringlengths 5
102
⌀ | mwt
float64 249
349
| clogp
float64 -5.12
4.16
| tpsa
float64 0
234
|
|---|---|---|---|---|---|---|---|
ZINC000111965346 | CO[C@@H]1CCC[C@@H]1OC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1 | -32.14 | SCB-23358884 | O=C(OC1CCCC1)[C@@H]1CC(=O)N(c2ccccc2)C1 | 321.137636 | 2.2893 | 55.84 |
ZINC000449943148 | CCc1nnnn1-c1ccccc1NC(=O)[C@H](CC)CC(F)(F)F | -32.49 | SCB-57265398 | c1ccc(-n2cnnn2)cc1 | 341.146345 | 3.1418 | 72.7 |
ZINC000449943149 | CCc1nnnn1-c1ccccc1NC(=O)[C@@H]1Cc2cccc(C)c2O1 | -26.6 | SCB-35153422 | O=C(Nc1ccccc1-n1cnnn1)[C@@H]1Cc2ccccc2O1 | 349.153875 | 2.47532 | 81.93 |
ZINC000569634950 | Cc1cnn([C@@H]2CCN(C(=O)NCCc3ccc(F)cc3F)C2)c1 | -40.46 | SCB-11204063 | O=C(NCCc1ccccc1)N1CC[C@@H](n2cccn2)C1 | 334.160518 | 2.66882 | 50.16 |
ZINC000449943140 | COC(=O)[C@H](CNC(=O)c1cc2cccnc2s1)CC(C)C | -33.47 | SCB-74585331 | c1cnc2sccc2c1 | 320.119464 | 2.8614 | 68.29 |
ZINC000449943147 | CCc1nnnn1-c1ccccc1NC(=O)[C@@H](CC)CC(F)(F)F | -38.11 | SCB-22032541 | c1ccc(-n2cnnn2)cc1 | 341.146345 | 3.1418 | 72.7 |