smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
CC[C@@]1(Cc2ccccc2-c3c1c(n4c(n3)nnc4SCC(=O)Nc5nccs5)O)C | 7.134638 |
c1ccc(cc1)Cn2c3ccccc3n4c2nnc4SCc5[nH]c6ccccc6n5 | 6.203899 |
C[C@H](C(C)C)[N@H+](Cc1ccccc1OCCO)Cc2ccco2 | 6.163635 |
Cc1cc(=O)n2c(n1)NC(=[NH+][C@@H]2c3ccc(cc3)SC)N4CC[NH+](CC4)CCO | 6.281056 |
CC(C)n1cc(nn1)[C@@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CO | 9.078856 |
Cn1cc(cn1)c2ccc(cc2)c3c[nH+]cc(c3N4CCC5(CCNC5=O)CC4)Cl | 9.143765 |
CCCc1nc(on1)[C@H]2CCCN(C2)C(=O)[C@H]3C[C@H]3c4ccccc4 | 7.85936 |
COc1cccc(c1)c2cc(nc(n2)NC3CCCC3)C(F)(F)F | 8.236774 |
CC1CCN(CC1)C(=O)c2ccccc2I | 7.735464 |
COc1ccc(c(c1)C[NH+]2CCN(CC2)Cc3ccc4c(c3)OCO4)OC | 6.117258 |
C[NH+](C)CCNC(=O)CN1C(=O)/C(=C\c2cccc(c2)OC)/SC1=O | 7.569615 |
Cc1c2cc(ccc2[nH]c1C[N@H+]3C[C@H]4C[N@@H+](C[C@@]4(C3)C(=O)[O-])C)F | 8.266078 |
C[C@H](COC)NC(=O)c1ccc(cc1)OC(=O)C | 7.488388 |
CC(C)c1[nH]c(=O)c(cn1)C(=O)N2CCC[C@H](C2)CCc3ccccc3F | 6.8995 |
COc1cccc2c1OC[C@H](C2)Cc3cc(ccn3)C(=O)N4CCCC4 | 6.406397 |
c1ccc(c(c1)COc2c3cc(cc(c3ncn2)Cl)Cl)F | 9.245745 |
Cc1cc(n(c(=O)n1)CC(=O)N[C@@H](C)c2ccccc2n3cccn3)C | 8.795804 |
CC1(NC(=O)C(=N1)c2ccc(cc2)OC)C | 7.942543 |
CCn1c2c(c(n1)C)nc(nc2N3CCN(CC3)S(=O)(=O)C)C | 9.418613 |
C[C@H](CCNC(=O)N(C)Cc1c2c([nH]n1)CCCC2)[NH+]3CCOCC3 | 6.416063 |
CC(=O)c1ccc(cc1)c2ccc(o2)C(=O)N[C@H]3CCc4c3cccc4 | 6.543517 |
CC(=O)Nc1ccc(c(c1)N)S(=O)(=O)[O-] | 8.36956 |
C[N@@H+]1CCC[C@@H](C1)CNC(=O)c2cnc3ccccc3n2 | 7.558426 |
Cc1cc(c(c(c1)C)n2cc[n+](c2)c3c(cc(cc3C)C)C)C | 9.248881 |
CC[C@@H]1C(=O)NCC[N@H+]1C[C@@H](c2cccc(c2)F)O | 8.769551 |
c1cnc(nc1)N2CC[NH+](CC2)C[C@H]3CCC=CC3 | 8.641409 |
C[C@@H](Cc1ccco1)NS(=O)(=O)CCc2ccccc2 | 8.333921 |
CC[N@](CC(=O)[O-])S(=O)(=O)c1cc(ccc1OC)F | 8.230086 |
Cc1c(cno1)C(=O)N2C[C@H]3CCCO[C@@H]3[C@H](C2)Nc4ccccn4 | 9.308438 |
COC(=O)c1c2cc(ccc2[nH]n1)[N-]S(=O)(=O)c3ccc4c(c3)CCC4 | 7.245699 |
c1c(nc(s1)N)CCC(=O)N2C[C@H]([C@@H](C2)C(=O)[O-])C3CC3 | 6.610446 |
COc1ccc(cc1Cl)NC(=O)N2CCC3(CC2)CC(=O)NC3 | 7.001518 |
Cc1ccc(cc1)NC(=[NH2+])Nc2ccccc2F | 8.463438 |
Cn1ccnc1CN2C[C@H]3C[N@@](CCN3C2=O)S(=O)(=O)c4ccc(cc4)F | 9.08524 |
c1ccc(cc1)CS(=O)(=O)NC2CC2 | 7.295995 |
Cc1ccccc1C(=O)NCc2ccc(cc2)S(=O)(=O)N | 7.995688 |
Cc1cc(n(n1)c2ccc(cc2)F)NC(=O)CC(C)(C)C | 8.661783 |
C[C@@H](C(=O)NCc1ccccc1)Sc2ccc(cc2)NC(=O)C | 6.587233 |
Cn1c(cc(=O)n(c1=O)C)CSc2nnc(s2)NC3CC3 | 6.44727 |
Cn1c(nnc1[C@@H]2CCCN(C2)C(=O)OC)C[NH+]3CCCCC3 | 8.50895 |
CC(C)c1nnc(s1)NC(=O)N(C)Cc2ccco2 | 6.313429 |
COC(=O)c1cc(cc(c1)NC(=O)CSC)C(=O)OC | 9.92584 |
c1ccc(c(c1)OC[C@H]2CCCN(C2)C(=O)c3cccc4c3nccn4)F | 9.227162 |
c1ccnc(c1)C(=O)N2CC[C@]3(C2)CCC[C@@H](O3)CNc4ncccn4 | 6.57928 |
CC(=O)c1ccc(cc1O)n2cc-3c(=O)[nH]nc3c(c2)C(=O)OC | 10.416009 |
COc1ccc(cc1Cl)S(=O)(=O)N2CCC3(CC2)CC(=O)c4cc(ccc4O3)C#N | 6.14764 |
c1c(ncnc1N[C@H]2CCC[N@H+](C2)CC3CCCCC3)N | 8.934162 |
Cc1c(cn(n1)C)C(=O)Nc2cc(ccc2OC)C(C)(C)C | 8.220078 |
c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)Nc2cccc(c2)[N+](=O)[O-] | 8.509818 |
c1c(cnc(c1[N+](=O)[O-])C(F)(F)F)C#N | 8.369076 |
Cc1ccccc1NC(=O)Nc2ccc(cc2)n3c(=O)n(nn3)C | 7.010754 |
CCCCN1CC[N@@H+](CC1=O)C[C@H]2CCC[N@@H+]3[C@H]2CCCC3 | 9.295137 |
Cc1ccc(c(c1)NCC(=O)N(C)Cc2cccs2)NC(=O)C | 8.228142 |
Cc1cccc(c1)Cn2ccn(c(=O)c2=O)c3cccc4c3cccc4 | 9.275094 |
CN(Cc1ccco1)C(=O)c2cc(c(c(c2)Br)OCc3ccccc3)OC | 6.744084 |
Cc1nnc(s1)[C@H](C)[N@H+](C)Cc2cc(ccc2Br)F | 8.31122 |
COCC[N@]1[C@H]2CC[N@@](CC[C@@H]2Oc3ccccc3S1(=O)=O)c4ncccn4 | 8.355639 |
Cc1ccc(cc1)[N@@](CC(=O)Nc2c(c3c(s2)CCC3)C(=O)OC)S(=O)(=O)c4ccc(cc4)C | 7.4156 |
CC1(Cc2c(c3c(cn2)C(=O)CCC3)C(=O)C1)C | 10.37688 |
CN(Cc1ccccc1C[NH+]2CCCC2)C(=O)NCc3ccc4c(c3)CCO4 | 7.282691 |
c1c(cc(cc1C(=O)Nc2cnn3c2NCCC3)F)C#N | 7.725528 |
C[NH+]1CCN(CC1)S(=O)(=O)c2cc(ccc2OC)OC | 8.168448 |
c1cnc(c(c1C(=O)[O-])F)C(F)(F)F | 9.663779 |
Cc1ccccc1C(c2ccccc2C)[NH2+][C@@H](C)c3nnc(s3)C | 7.663234 |
Cc1cc(=O)n(c(n1)N2CCc3ccccc3C2)CC(=O)NCCOC | 8.589267 |
Cc1nncn1CCNC(=O)Cc2cc(ccc2Cl)Cl | 7.850529 |
CN1C(=O)C(=Cc2ccc(o2)c3ccc(c(c3)C(=O)[O-])Cl)C(=O)N(C1=O)C | 8.735087 |
c1cc(cnc1)C(=O)N2CCOC[C@]3(C2)CC[C@@H](O3)Cn4cccn4 | 9.408651 |
Cc1ccc(cc1)/C=C/2\C(=[NH2+])N3C(=CSC3=[NH+]C2=O)c4ccccc4 | 11.650274 |
Cc1nc2ccc(nc2n1C(C)C)Cl | 8.485167 |
C[C@H](/C(=N/S(=O)(=O)c1cnn(c1)C)/O)OCCC(C)C | 6.708598 |
C[C@H](CNC(=O)NCc1ccncc1)c2ccc(c(c2)F)F | 6.498919 |
Cc1c(c([nH]c1C(=O)C)C)C(=O)NCCc2cn3ccccc3[nH+]2 | 7.892554 |
CSc1c2cc(nn2ccn1)c3cccc(c3)Cl | 9.46953 |
CN(C)C(=O)CN1[C@H]2CC[C@@H](C1=O)C[N@](C2)c3c(cc(cn3)Cl)F | 8.805714 |
Cc1ccc(cc1)S(=O)(=O)[N@]2CCc3c2ccc(c3)S(=O)(=O)N4CCOCC4 | 7.655016 |
CC[NH+](CC)CCOC(=O)c1c(oc2c1cc(cc2)O)C | 8.369852 |
CC1(CCC1)NC(=O)[C@]23CCCN([C@H]2C[N@H+](CC3)C)C(=O)c4ccsc4 | 7.006626 |
Cc1cnc(cn1)C[N@@H+](CCO)Cc2ccccc2 | 10.160249 |
Cc1c(c(n(n1)C)Cl)NC(=O)OCc2ccc(cc2)F | 7.747956 |
c1ccc(c(c1)NS(=O)(=O)c2ccc(cc2)CCC(=O)[O-])Oc3ccccc3Cl | 7.607305 |
C[C@@H](C(=O)NC)N(Cc1ccc(cc1)OC)C(=O)COc2ccccc2Cl | 7.267718 |
C[C@H](c1ccccc1)n2c(c(c3c2nc4ccccc4n3)C#N)N | 9.15154 |
CC(C)(C)c1ccc(cc1)S(=O)(=O)[N@@](C)c2ccccc2C(=O)[O-] | 7.787876 |
Cc1c(c(no1)c2ccccc2)C(=O)NCCCSc3ccccc3 | 7.572605 |
CNC(=O)[C@]12CCCN([C@H]1C[N@H+](C2)C)c3ncccn3 | 8.444566 |
COc1c(cnc(n1)OC)C2([C@@H]3CCC[C@H]2C[NH+](C3)Cc4ccccn4)O | 8.247115 |
CC(=O)Nc1cccc(c1)NC(=O)CSc2[nH+]cc(n2CC(=O)N)CO | 6.544199 |
COCc1nnc(o1)NC2CC[NH+](CC2)Cc3ccccc3 | 9.051123 |
COCCN(c1nc2ccccc2s1)C(=O)c3ccc(cc3)OC(F)F | 7.56436 |
Cc1cc(cc(c1)C[N@@]2CCN([C@H]3[C@@H]2CS(=O)(=O)C3)C(=O)COC)C | 9.77605 |
Cn1c(nnc1CO)[C@H]2C[C@H](C2)NC(=O)c3cc4nc([nH]c4cc3)CO | 7.774741 |
CC(=O)Nc1cc(nn1C)C2=CCC[N@H+](C2)Cc3cccc(c3)C#N | 6.519825 |
CCCCn1cc[nH+]c1[C@H]2CCCN(C2)C(=O)c3cccc(c3)C#N | 6.789675 |
Cc1cc(on1)C[N@H+]2CCc3cc(c(c(c3CC2)OC)OC)OC | 7.72491 |
Cc1c2c(ncnc2sc1C(=O)[O-])N3CCC4(CC3)C[C@H]([NH2+]C4)C(=O)[O-] | 10.12311 |
C[C@H](C(=O)N1CC[NH+](CC1)Cc2ccccc2)Sc3[nH]c4ccccc4n3 | 8.717978 |
Cc1c(cn(n1)C)c2cc(c(c(n2)N)C#N)c3ccccc3OCC=C | 7.514131 |
c1ccc(cc1)c2cc3c(s2)c(ncn3)Cl | 10.058517 |
CC(C)c1ccc(c(c1)S(=O)(=O)N)OC | 7.690754 |