smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
c1ccc2c(c1)cccc2N3C[C@H](CC3=O)C(=O)Nc4cccc(c4)[N+](=O)[O-] | 7.792715 |
c1cc(cc(c1)C(F)(F)F)C[N@@H+]2CCC[C@@]3(C2)CCc4c3n[nH]c4 | 9.455557 |
Cc1c(c(on1)C)CC(=O)N(C)Cc2ccccc2C(F)(F)F | 7.556053 |
c1cc(cnc1)c2cc(nc(c2C#N)N)c3ccc(cc3)N4CCOCC4 | 7.59797 |
CCN1c2cc(ccc2OCC1=O)c3csc(n3)NC(=O)c4cccc(c4)C | 8.600512 |
COc1cccc(c1)/C=C/2\C(=O)N/C(=[NH+]\c3cccc4c3cccc4)/S2 | 6.338661 |
CC(=O)n1ccc2c1ccc(c2)C[C@@H]3CN(CCOC3)C(=O)COC | 7.535535 |
Cn1cc(cn1)C[N@@H+](Cc2cccc(c2)C=C)C3CC3 | 9.255904 |
c1c(cc(cc1F)Cl)C(=O)NC2CC2 | 7.906436 |
COc1ccc(cc1)n2c(n[nH]c2=S)CNC(=O)COc3ccc(cc3Cl)Cl | 7.40357 |
Cc1cccc(c1)NC(=O)[C@H](Cc2ccc(c(c2)OC)O)c3n[n-]nn3 | 8.274676 |
CCn1ccc2c1ccc(c2)C[N@H+]3CC[N@@]([C@@]4(C3)CCC(=O)N(CC4)C)C | 6.844623 |
CCc1ccccc1CNC(=O)N2CCCN(CC2)C(=O)C3CC3 | 6.218618 |
Cc1cccc(c1C)NC(=O)CCn2c(=O)cc(c3c2nn(c3)C)C(F)(F)F | 7.2018 |
CC(C)n1cc(c(=O)c2c1ccc(c2)Cl)C(=O)[O-] | 9.35473 |
CCCOc1ccc(cc1)/C=N/n2c(n[nH]c2=S)c3ccc(cc3)C | 7.951538 |
COc1ccc(cc1)c2[nH]c3c(n2)CN(CC3)C(=O)Cn4cnnn4 | 7.772631 |
CCc1c(sc(c1C(=O)OCC)NC(=S)Nc2ccc(cc2)O)C | 10.658533 |
Cc1ccc(cc1F)NC(=S)Nc2cc(cc(c2)F)F | 9.296214 |
c1ccc2c(c1)cc([nH]2)C(=O)N3CCCC4=C[C@H]5C[C@H]([C@@H]43)C[N@@H+]6[C@@H]5CCCC6 | 8.609236 |
c1c[nH]nc1[C@H]2CCN(C2)C(=O)C3CCC(CC3)(F)F | 8.311413 |
CC1(CCN1C(=O)c2cccc3c2cccn3)C | 9.939407 |
C[C@H](Cn1c(=O)ccc(n1)c2ccco2)C(=O)NCc3ccccc3OC | 8.156458 |
Cc1cc(cc(c1)OCCNS(=O)(=O)c2ccc3ccccc3c2)C | 8.229499 |
c1c(c(cc2c1OCO2)Br)NC(=S)N | 8.663455 |
Cc1c(cccc1[N+](=O)[O-])NC(=O)c2cn(c(=O)c3c2cccc3)c4ccc(cc4)OC | 8.03328 |
CN(C)c1ccc(cn1)C[NH+]2CCC(CC2)(C#N)c3ccccc3 | 8.75025 |
CS(=O)(=O)CCC(=O)N1Cc2ccnn2[C@@H](C1)C[NH+]3CCCCC3 | 7.922732 |
Cn1c(=O)cc(n(c1=O)C)Oc2cccc(c2Cl)Cl | 9.135746 |
Cc1cc(ccn1)CC2CCN(CC2)c3cnccn3 | 7.718214 |
CC(=O)c1cccc(c1)NC(=O)c2ccc(cc2)OC | 9.380479 |
c1ccnc(c1)/C=N/OC(=O)Nc2ccc3c(c2)OCO3 | 6.523256 |
Cc1ccc(cc1Cl)N2C(=C(/C(=C/c3ccc(c(c3)[N+](=O)[O-])OC)/C2=O)C(=O)OC)C | 8.775867 |
Cc1ccc(c2c1nc(s2)NC(=O)c3ccccc3SC)C | 7.993636 |
CO[C@@H](CNC(=O)NCc1ccc(cc1)C#N)c2ccccc2 | 8.083784 |
CN(Cc1cnc(nc1)N)c2c3c(nc(n2)c4ccco4)CC[NH2+]CC3 | 9.474645 |
CS(=O)(=O)NCCNC(=O)c1ccc(cc1)F | 8.302205 |
CCN(CC)c1ccc(cc1)/C=c/2\c(=O)n3c(nnc3s2)c4ccccc4Cl | 7.440449 |
Cc1ccc(cc1)[N@](CC(=O)NC2CCCCCC2)S(=O)(=O)c3ccc(cc3)OC | 9.710321 |
Cc1c(c[nH]n1)C[N@H+]2CC[C@](C2)(COc3cccc(c3)F)OC | 7.884851 |
Cc1c(sc(n1)C)CC(=O)N2CCC[C@@H]2c3cc(nc(n3)C)NC | 7.620167 |
c1ccc2c(c1)CC[N@]2Cc3cnn(c3)c4ccccc4C(=O)[O-] | 9.056957 |
CC(=CCC[C@]1(CCC(=O)N(C1)Cc2ccc(o2)C(=O)N(C)C)C)C | 6.834283 |
CC1=C([C@@H](NC(=[NH+]1)SC)c2ccc(cc2)[N+](=O)[O-])C(=O)C | 8.189151 |
CC(C)(C)c1ccc(cc1)C(=O)C[C@]2(c3ccccc3N(C2=O)CC=C)O | 8.83035 |
CCOC(=O)[C@H](c1cccc(c1C)C)NC(=O)[C@H]2CCCO2 | 6.66297 |
COc1ccc(cc1)C(=O)C2=C(C(=O)N([C@H]2c3ccccc3Cl)CC(OC)OC)O | 6.762113 |
COc1ccc(cc1)c2c3c(c(nn2)O)nc(s3)N | 10.982191 |
C1CCC(CC1)(C#CC[NH+]2CCCCC2)O | 8.070473 |
c1ccc(c(c1)n2cc(c(n2)C(=O)OCc3ccc(cc3)C#N)Br)F | 7.525576 |
C[C@@H](Cc1cn(c2c1cc(cc2)OC)C)NC(=O)C[N@@H+]3CCNC(=O)C3 | 8.64421 |
Cc1ccc(c(c1)NC(=O)N2CC[C@H](C2)[NH+]3CCCCC3)F | 8.346993 |
CC1=Nc2c(c(nn2C(C)C)[O-])[C@@H](S1)c3c(cccc3Cl)F | 8.221463 |
COc1ccc(cc1)C2=NO[C@@H]([C@H]2C(=O)c3ccccc3)c4ccccc4 | 9.748627 |
c1ccc(cc1)[C@@H]2CC(=O)c3c2cccc3N4CCCC4 | 8.828293 |
Cc1ccc(cc1S(=O)(=O)NC(=O)C2[C@H]3[C@@H]2CCCC3)C#N | 7.432418 |
CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)N[C@@H]3CCc4c3cccc4 | 7.537964 |
Cc1c(c(nc(n1)N(C)C)C)NC(=O)c2c(nns2)C | 8.195966 |
CC[C@H](C(=O)NCc1ccccc1)Oc2ccccc2C | 6.001317 |
CNC(=O)CNC(=O)c1ccc(cc1)[N-]S(=O)(=O)c2ccccc2 | 6.421413 |
c1cc2c(cc[nH]c2=O)cc1c3cc(cc(c3)O)CC[C@H]4CCCC[NH2+]4 | 10.302813 |
CCCNC(=O)CN(C)C(=O)c1cc2cc(ccc2s1)[N+](=O)[O-] | 8.334243 |
CCn1c(c(c(n1)C)NC(=O)N2CCC(CC2)c3ccncc3)C | 10.523657 |
Cc1c2c(nc(s2)NCCCc3ccncc3)n(n1)C | 8.491424 |
c1ccc(c(c1)CC(=O)N2CCC[C@H]2c3nc(no3)c4ccc(cc4)F)Cl | 6.836341 |
CCCc1nc(c(s1)CNC(=O)Cc2c(cccc2Cl)F)C | 6.422726 |
C[C@H](c1cccs1)C(=O)N[C@H](c2ccc(cc2)OC)C(=O)[O-] | 6.533218 |
C[NH+]([C@@H]([C@H]1CC[C@@H](CC1)CNC(=O)C2CC2)c3ncccc3)C | 7.884541 |
CCOC(=O)Nc1c(nc2n1cccc2C)c3cccs3 | 8.426674 |
Cc1c(c(n(n1)C)c2nnc(s2)Nc3ccccc3)Cl | 8.325992 |
CCCc1nnc(s1)c2cccnc2 | 8.657145 |
c1ccc2c(c1)ncc(=O)n2CC(=O)NCc3ccc(cc3)F | 8.190276 |
CS(=O)(=O)c1ccc(cc1)S(=O)(=O)NC2(CCCCC2)C(=O)N | 6.781256 |
Cc1cncnc1C2CCN(CC2)C(=O)[C@H](CCCC[NH3+])[NH3+] | 8.659211 |
c1ccc(cc1)CC[N@](Cc2ccccc2)S(=O)(=O)c3ccc4c5c3cccc5C(=O)N4 | 7.896523 |
Cc1cc(c(cc1S(=O)(=O)Nc2nnc(s2)c3ccc(cc3)OC)C)OC | 6.781665 |
CCCCNC(=O)c1ccccc1NC(=O)c2ccc(cc2OC)SC | 8.662399 |
CCN(CC)c1ccc(c(c1)OC)/C=C\2/C(=O)N(/C(=[NH+]/C(C)C)/S2)C(C)C | 6.437052 |
CSc1c(c([nH]c(=S)c1C#N)N)C#N | 8.481617 |
C[C@@H](C(=O)Nc1ccc(cc1)F)Sc2[nH]c3c(n2)c(ncn3)N | 7.941192 |
Cc1c2c(n(n1)c3ccc(nn3)Cl)N=C(C[C@@H]2c4ccc(cc4)C(=O)[O-])O | 6.925787 |
c1cc(cc(c1)[N+](=O)[O-])N2C(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C2=O)C=C4 | 10.480989 |
Cc1cc(c(o1)C)C(=O)N2CCC3(CC2)C[C@@H](CCO3)Nc4ncccn4 | 6.320383 |
CCOc1ccc(cc1)c2cnc(o2)c3ccccc3C(=O)N | 8.755629 |
C[C@@](C(=O)c1cccc(c1)[N+](=O)[O-])(S(=O)(=O)C)Cl | 8.734593 |
COC(=O)c1c(c2c(c3c(nc2s1)CCCC3)C(F)(F)F)N | 10.681416 |
Cn1ccnc1CNc2cncc(n2)[C@@H]3CCCC[N@@H+]3C | 8.868818 |
CC1=NN(C(=O)[C@@H]1C(=O)c2cccc3c2cccc3)c4ccccc4 | 9.231903 |
CC(C)(C(=O)[O-])Oc1ccc(cc1)c2cc(c(nc2)N)c3ccc(cc3)Cl | 7.279055 |
CC(C)Oc1cccc(c1)NC(=O)[C@H]2C[N@@](c3ccccc3O2)S(=O)(=O)C | 6.193037 |
c1c(c(cc2c1[nH]cn2)Br)N | 8.371199 |
CS(=O)(=O)Nc1cccc(c1)C2=NN([C@@H](C2)c3cccc(c3)F)C(=O)C4CCCCC4 | 8.184091 |
c1ccc(cc1)C(c2ccccc2)C3(C(=O)NC(=O)NC3=O)Br | 9.75445 |
C[C@@H](C(=O)c1ccccc1)OC(=O)c2ccccc2N3C(=O)[C@@H]4[C@@H]5C[C@H]([C@H]4C3=O)C=C5 | 8.692442 |
CN(Cc1[nH]c2ccccc2n1)C(=O)c3cn(cc(c3=O)C(=O)NC4CCCCCC4)C5CC5 | 6.557374 |
Cc1[nH]c(nn1)S/C(=C\c2ccc(c(c2)OC)OCc3ccccc3)/C(=O)[O-] | 6.106904 |
CCNc1ncc(cn1)C[N@H+]2CC[N@@]([C@@]3(C2)CCC(=O)N(CC3)C)C | 7.881682 |
Cc1ccc2c(c1)[nH]c(c2NC(=O)C[NH+]3CCCCC3)C(=O)OC | 8.666855 |
c1ccc(c(c1)/C=C\2/C(=O)NC(=[NH2+])S2)OCc3ccc(cc3)[N+](=O)[O-] | 9.091171 |
Cn1ccnc1C[N@H+](C)Cc2ccccc2OC(F)F | 7.955261 |