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
|
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