smiles
stringlengths
13
110
DockingScore
float64
6
13.2
Cc1ccc(cc1C)NC(=O)c2cc3c([nH]c2=O)CC(CC3=O)(C)C
7.183668
Cc1cc(c(n1c2ccc(cc2)F)C)C(=O)Nc3ccc4c(c3)OCO4
7.023491
C[NH+](C)CCn1c2c(cccn2)c(n1)[C@H]3CCN(C3)C(=O)c4ccccc4
6.762046
COc1ccc(cc1)C2=C(C(=O)N([C@H]2c3ccc(cc3)F)Cc4ccccc4)O
7.855812
Cc1ccc(c(c1N2CCCC2=O)C)S(=O)(=O)N
8.694534
CCC[N@H+]1CC2(CC[NH+](CC2)C)C[C@H]1C(=O)N(C)Cc3nc(no3)C
8.849719
Cc1ccc(cc1)C(=O)C[C@]2(c3ccccc3N(C2=O)Cc4ccccc4Br)O
6.381495
Cc1cccc(c1)O[C@@H](C)C(=O)NC2=[NH+]CCS2
6.391289
Cc1nc(cs1)[C@@H](C)NC(=O)CCC(=O)c2ccc(c(c2)F)F
8.109755
COCCNC(=O)c1ccccc1SCc2cccs2
7.270979
c1cc(c(c(c1)Cl)CC(=O)OCC(=O)NC2(CCCCC2)C#N)F
7.706321
COC(=O)c1cccc(c1O)/C=N/NC(=[NH2+])SC
7.511603
c1ccc(cc1)[C@@H]2C=C(Oc3c2c(=O)[nH]c(=O)[nH]3)c4ccccc4
9.022001
c1ccc(cc1)S(=O)(=O)N[C@@H]2CCCC[C@H]2Sc3nncn3N
6.975777
CCC[C@H](c1nccn1C)NC(=O)c2cc(=O)c(c[nH]2)OC
6.889328
CC(C)CN/C(=N/S(=O)(=O)c1ccccc1)/c2ccccc2
7.195478
COc1c(cccn1)NC(=O)[C@H]2CC(=O)N(C2)[C@H]3CCS(=O)(=O)C3
7.244767
C[N@H+](Cc1ccc(o1)Cl)Cc2[nH]c3cc(ccc3n2)F
7.756033
c1ccc2c(c1)c3c([nH]2)nc4c(n3)cc(cn4)Br
8.990033
Cc1ccc(c(c1)Cl)C(=O)Nc2nc(c(s2)C(=O)OC)C
7.756145