smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
Cc1cc(c2cc(cc(c2n1)F)F)Cl | 9.504457 |
CCOc1ccc(cc1)OCCN2C(=O)[C@@H](NC2=O)C(C)C | 8.157028 |
c1c(csc1Br)/C=C/C(=O)NCCCC(=O)N | 7.541023 |
CC(C)[C@H](C(=O)Nc1ccc(cc1)SC)NS(=O)(=O)c2ccc3ccccc3c2 | 6.058059 |
Cc1ccc(c(=O)[nH]1)C(=O)NCCC2=CCCCC2 | 8.666135 |
COCCN1CCC[C@@]2(C1=O)CC[N@@H+](C2)Cc3cccc(c3)OC | 8.448639 |
COC(=O)C1=C([C@@H](n2c(nnn2)N1)c3ccc(cc3)F)C(=O)c4ccc(cc4)Br | 7.495337 |
Cc1ccc(cc1)S(=O)(=O)[N@@](C)c2c(ccc(c2C)S(=O)(=O)N3CCOCC3)C | 6.293067 |
Cc1cccc(c1C)n2c3c(cn2)c(=O)n(cn3)CC#C | 9.520124 |
C[N@H+](Cc1ccccc1C(F)(F)F)CC(=O)Nc2nncs2 | 11.141172 |
CC[C@@H]1COCCN1C(=O)c2ccc(o2)Cn3ccc4c3cccc4 | 8.64321 |
c1ccc(c(c1)Cn2c3ccsc3cc2C(=O)NCCC[NH+]4CCOCC4)Cl | 7.311118 |
CC(C)CNS(=O)(=O)c1ccc2c(c1)sc(n2)N | 8.645149 |
c1cc(ccc1NS(=O)(=O)c2ccc(s2)Cl)n3nc(nn3)C(=O)N | 7.888765 |
Cc1c(c[nH]n1)C[NH2+][C@@H](c2ccc3ccccc3c2)C(=O)OC | 8.047393 |
c1ccc(c(c1)C[N@H+]2CCO[C@H](C2)CCc3ccnc(c3)N)F | 7.469878 |
CNc1cc(ccc1C(=O)OC)[N+](=O)[O-] | 9.020477 |
CC(C)[C@@H](C(=O)NCc1cccc(c1)Cl)[NH3+] | 7.769964 |
c1ccc(cc1)c2c(c3ccccc3[nH]2)[C@@H]4CC(=O)NC4=O | 8.954878 |
CCCn1c2c(c(=O)n(c1=O)C)C(=O)/C(=C\c3ccc(cc3)SC)/N2 | 8.765127 |
COc1ccc(cc1)c2ccc(c(c2)F)C(=O)N3CC[C@H](C3)[NH3+] | 10.89719 |
Cc1ccc(cc1C)CNc2nnc(o2)C[NH2+]C | 7.506487 |
C[C@@H]1CCCCN1C(=O)Cc2coc3c2cc4c(c3)CCC4 | 10.326138 |
Cc1ccc(cc1)C2=NN([C@@H](C2)c3ccc(cc3)OC)C(=O)CCCC(=O)[O-] | 7.42076 |
CCOc1ccccc1c2nnc(n2c3ccccc3)[S-] | 9.444175 |
CCn1cc(c(n1)C)c2cc(ccc2O)OC(F)(F)F | 7.988966 |
C[C@@]12CCC[C@]([C@H]1CC[C@]34[C@@H]2CC[C@H](C3)C(=C4)CO)(C)C(=O)OC | 10.254159 |
c1cc2c(cc1S(=O)(=O)N)nc(o2)N | 9.151599 |
CC[C@H](c1nc(no1)C)NC(=O)Nc2cc(ccc2C)c3nnc(o3)C | 7.621572 |
c1ccnc(c1)[C@@H]2[C@@H](N(C(=S)N2)c3ccc(cc3)O)c4cccn4C[C@@H]5CCCO5 | 8.609016 |
Cc1cc(ccc1NC(=S)Nc2ccc(cc2Br)F)F | 7.006152 |
c1cc(nc2c1c(c[nH]2)C#N)Br | 7.985632 |
c1ccc2c(c1)c(=O)n(nn2)CC(=O)NCC#N | 8.436934 |
Cc1c(c(on1)C)C(=O)N2CCC[C@@H](C2)c3ccncn3 | 8.878081 |
CCCNC(=O)c1cc(ccc1Nc2cccc3c2cccc3)N | 8.159454 |
CC[N@@]1Cc2c(ncn2-c3ccccc3S1(=O)=O)C(=O)Nc4cc(ccn4)C | 8.411732 |
COc1ccc2c(c1)c(n[nH]2)NC(=O)[C@@H]3Cc4ccccc4O3 | 9.307814 |
CCCCNS(=O)(=O)c1cc(ccc1NC(C)C)C(=O)[O-] | 7.100629 |
Cc1nn(c(c1S(=O)(=O)N[C@H]([C@H]2C[C@H](C2)O)c3ccccc3)C)C | 7.395173 |
Cc1nc2c(c(n1)O)nnn2C[C@H]3CCC[N@H+](C3)Cc4ccc(cc4OC)OC | 8.045662 |
CC(C)c1ccc(cc1)Oc2c(nccn2)Cl | 8.471459 |
c1ccc(cc1)[C@H]2Cn3ccnc3C[N@H+]2CC4(CCOCC4)O | 9.138575 |
Cn1cc(nc1)S(=O)(=O)[N@]2CCO[C@H](C2)c3cccc(n3)Br | 7.556775 |
Cc1ccc(c(c1)S(=O)(=O)[N@]2CC[C@@H](C2)Oc3nc(cc(n3)C)C)C | 8.190926 |
Cc1cc(ccc1NS(=O)(=O)C)C(=O)Nc2c(cccc2Cl)Cl | 7.234602 |
c1cc(ccc1C2=NCCC2)Br | 8.283465 |
Cc1cc(c2c(noc2n1)CC(C)(C)C)C(=O)[O-] | 9.425673 |
c1cnc(cn1)C[C@@H]2CCC3(CCN(CC3)c4cncnc4)CO2 | 9.656772 |
CC(C)[N@H+]1CCC[C@H](C1)c2cccc(n2)N3CC4(CCCCC4)OC3=O | 9.543364 |
Cc1cc2ccccc2n3c1nnc3SCC(=O)NC | 9.521935 |
c1cc(cc(c1)Br)C[NH+]2CCN(CC2)C(=O)c3cccc(c3)F | 10.371445 |
c1cc(c(cc1C(=O)NC[C@H]2CC3(CC[NH2+]CC3)CO2)O)F | 7.542308 |
c1ccc(cc1)C[N@@H+]2CCc3c(sc4c3c5nc(nn5cn4)c6ccccc6O)C2 | 6.200313 |
CCCCN(CC)C(=O)c1c(oc2c1c(=O)[nH]cn2)C | 8.866261 |
C[C@H](COC)Nc1cc(ccc1F)F | 8.247162 |
c1ccc(cc1)[C@H](CNS(=O)(=O)Cc2ccc(nc2)Cl)[NH3+] | 7.320855 |
Cc1ccc(=O)n(n1)CC(=O)NCC2(CCCCC2)c3cccs3 | 8.367097 |
CCOC(=O)/C=C\c1ccc(o1)c2ccc(cc2)C(=O)OC | 7.472476 |
CN(C)C(=O)COc1ccc2c(c1)c(=O)n3c(n2)CCC3 | 9.389742 |
C[NH+](C)CCCOC(=O)C1c2ccccc2Oc3c1cccc3 | 7.672191 |
Cc1c(c(n(n1)CCOC)C)C[NH2+][C@H](C)c2ccsc2 | 7.04288 |
Cc1c(cc[nH]1)C(=O)N[C@H]2CCCN(C2)c3ccccc3F | 7.572316 |
COc1ccc(c(c1OC)Cl)C[N@H+]2C[C@@H]3COCC[C@]3(C2)C(=O)[O-] | 7.990653 |
COc1cc(cc(c1)OC)NC(=O)COC(=O)c2c3ccccc3nc4c2CCCCC4 | 6.853391 |
Cc1c(sc(n1)N(CCC(=O)N)CCC(=O)N)C | 8.234362 |
COc1ccc(cc1)N2C(=O)/C(=C/c3ccc(cc3)F)/C(=O)NC2=S | 6.758871 |
C[C@H]1C[N@](CCN1/C(=[NH+]\O)/c2c(non2)N)c3ccc(cc3Cl)[N+](=O)[O-] | 7.912671 |
c1cc(nnc1NC(=O)C2CC2)SCC(=O)NC[C@H]3CCCO3 | 6.266424 |
Cc1ccc(cc1[N@](CC(=O)OC)S(=O)(=O)c2ccc(c(c2)C)OC)[N+](=O)[O-] | 6.424592 |
CC1=C([C@H](n2c(ncn2)N1)c3ccccc3Cl)C(=O)Nc4ccccc4OC | 7.258969 |
Cc1cc(ccc1c2ccc(o2)CO)F | 9.18676 |
CCO[C@@H]1CN(C[C@@H]1O)C(=O)c2ccc([nH]c2=O)c3ccc(cc3)OC | 7.552557 |
CCc1ccc(cc1)NC(=O)c2cccc3c2CCCC3 | 7.672541 |
Cc1cc2c(n1c3ccc(cc3)OC)C[C@@H](CC2=O)C | 10.576072 |
CS(=O)(=O)[N@@](CC(=O)N1CCC[C@H]1C2(CC2)O)c3cccc(c3)F | 7.617085 |
c1ccc(cc1)C(=O)NCc2cccc(c2)C[NH+]3CCCC3 | 9.012382 |
Cc1ccc(cc1)N2C[C@H](N(CC2=O)C(=O)c3cc(c(=O)[nH]c3)Cl)C | 7.038889 |
Cc1cc(ncc1[N+](=O)[O-])NC(=O)c2cccc(c2)OC | 7.933284 |
c1cc(ccc1NC(=O)CSCc2[nH]c(=O)[nH]n2)Cl | 7.626464 |
Cc1cn(c([nH+]1)[C@@H]2CCN(C2)C(=O)Cc3c([nH]nc3C)C)C | 7.043392 |
c1c(cc(c(c1F)[O-])F)I | 7.746002 |
COC(=O)c1ccc([nH]c1=O)c2ccncc2 | 8.969384 |
CC[NH+]1CCC(CC1)CC(=O)N[C@@H](c2ccc(cc2)F)c3ccncc3 | 6.239982 |
Cc1cccc(c1)C[N@H+]2CC[C@H](C2)c3c4cccnc4n(n3)CCNC(=O)C | 7.16589 |
CC(C)(C)C(=O)NC(=S)Nc1ccc(c(c1)c2nc3c(o2)cccn3)Cl | 6.736467 |
CCOc1ccccc1CNS(=O)(=O)c2ccc(c(c2)C)F | 7.009444 |
C[C@@H](c1ccc2c(c1)CCCC2)NC(=O)CSc3nnc(s3)NCc4ccccc4 | 7.064888 |
Cc1cc(c(cc1C)S(=O)(=O)n2cncn2)C | 9.056536 |
c1ccc(cc1)CCC(=O)N2CC[C@@]3(CC[NH2+]C[C@@H]3C2)O | 8.021795 |
COc1cccc(c1)NC(=O)C[C@H]2C(=O)Nc3n2nc(n3)c4ccccc4 | 6.597643 |
COc1cc(cc(c1OC)Cl)/C=C/2\C(=O)N(C(=S)S2)c3ccc(cc3)[N+](=O)[O-] | 6.658406 |
Cn1ccc2c1nccc2c3c(cc(cn3)C(=O)[O-])Cl | 10.271452 |
CN(c1ccccc1)c2ccc(cc2)/C=c/3\c(=O)n4c5ccccc5nc4s3 | 7.355396 |
Cc1ccc(cc1F)NC(=S)Nc2ccc3c(cc(=O)oc3c2)C | 8.330668 |
CCc1c([nH]c2c1cc(cc2)[N+](=O)[O-])C | 9.170267 |
Cc1ccc(cc1)CN(C)C(=O)c2cccc(c2)S(=O)(=O)N(C)C | 7.215983 |
COc1ccccc1C(=O)O/[NH+]=C(/c2cccnc2)\N | 9.487385 |
c1ccc(cc1)[C@@H]2[C@H](CCO2)CNC(=O)c3ccccn3 | 6.928177 |
Cc1cc(c(n1c2ccccc2)C)[C@H]3[C@@H](NC(=S)N3CCO)c4ccccn4 | 8.713109 |
C/C(=C/1\C(=NN(C1=O)c2ccccc2)c3ccc(cc3)OC)/[NH2+]C4CCCC4 | 9.817686 |
Subsets and Splits