smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
CN(C)S(=O)(=O)c1cc(c(cc1Br)Cl)Cl | 8.369003 |
CN(C)C(=O)N1CC2(C1)C[C@@H](CCO2)OCC3CCOCC3 | 9.091221 |
c1cnn(c1)C[C@H]2Cn3ccnc3CN(C2)C(=O)[C@@H]4CCCO4 | 9.103202 |
c1cc(cc(c1)F)C[NH+]2CCC(CC2)Nc3cccc(c3)O | 12.349176 |
Cn1c(=O)c(cnc1[O-])CC[N@H+](C)Cc2ccc3c(c2)cccn3 | 10.848848 |
Cn1cc[nH+]c1CC[C@@H]2CCCC[N@@H+]2Cc3ccc(cc3)S(=O)(=O)C | 6.117284 |
Cc1cc(cc2c1oc(n2)c3ccc(cc3)Br)n4cnnc4 | 10.316952 |
c1cc(c(cc1c2c(sc(n2)N)c3ccncc3)Cl)Cl | 10.913101 |
COC1=C(S(=O)(=O)c2c1cccc2)C(=O)N3CCOCC3 | 8.233538 |
c1ccc(c(c1)C(=O)N(Cc2ccc(cc2)Br)N3C(=O)CCC3=O)Cl | 7.546594 |
C[C@H](Cc1ccccc1OC)N(C)C(=O)Cn2cccc(c2=O)OC | 6.36422 |
C[C@@H]1CN(C[C@H](O1)C)C(=O)c2ccc(s2)[C@@H]3CCCO3 | 8.386895 |
Cc1c(ccc(n1)c2ccco2)C(=O)[O-] | 8.591975 |
CC(C)(C)OC(=O)CSc1nnc(n1c2ccc(cc2)F)c3ccc(cc3)F | 7.609921 |
CCCn1c(nnc1[S-])c2cc(sc2)CC | 8.884836 |
CC1([C@H]2CC=C([C@@H]1C2)/C=C/C3=CC[N@@H+](CC3)C)C | 9.18087 |
c1cc(cnc1)[C@H]2C[C@H]([C@H]([C@H]2[NH2+]C3CCOCC3)O)O | 8.77449 |
COc1cc(c(cc1NC(=O)Cn2c3ccccc3nc2C(F)(F)F)Cl)OC | 6.814587 |
Cc1c(sc(n1)C)S(=O)(=O)[N@]2CCC[C@@H](C2)c3cc4c([nH]3)cccn4 | 7.767754 |
CC[C@@H](c1cc2n(n1)CC[N@](C2)S(=O)(=O)N3CCCCCC3)O | 7.277321 |
c1ccc2c(c1)C3=C(CC[N@]3S2(=O)=O)C(=O)N4CCOCC4 | 9.19764 |
COc1cccc(c1)c2nn(c(=S)n2c3ccccc3)C[NH+]4CCCCC4 | 10.62622 |
c1cc(c(c(c1N)Cl)C(F)(F)F)Br | 8.815161 |
c1ccnc(c1)c2ccnc(n2)NCCCc3csc(n3)N | 6.743842 |
Cc1cc(cc([nH+]1)[C@H]2CCN(C2)C(=O)c3c4ccccc4[nH]n3)N(C)C | 9.422918 |
Cc1nc2c(c(n1)N(C)C)sc(=S)n2Cc3ccccc3 | 8.661438 |
CCOc1ccccc1CN(C)c2cc(nc(n2)N)C3CC(C3)[NH3+] | 7.466718 |
COC(=O)c1ccncc1C(C(=O)OC)C(=O)OC | 8.345819 |
Cc1ccc2c(n1)cccc2NC(=O)N(C[C@@H]3CCCO3)CC4CCC4 | 6.184519 |
c1cocc1C[N@H+]2CC[C@@H]3[C@H]2CC(=O)N3 | 7.979995 |
c1ccc(c(c1)C(=O)c2cc(cc(c2)Cl)Cl)C(=O)[O-] | 8.571138 |
CCS(=O)(=O)[C@@](C)(C(=O)c1ccc(cc1)OC)Cl | 8.09859 |
Cc1cc(c(cc1NC(=O)CN2C(=O)c3ccccc3C2=O)OC)OC | 7.767662 |
Cc1cc(ccc1c2ccc(o2)/C=N\O)Cl | 9.243683 |
c1cc(c(cc1Br)F)NC(=S)NCCC2=CCCCC2 | 7.378384 |
COc1ccc(c(c1)OC)/C=C\2/C(=O)N(C(=S)S2)CC(=O)OC | 6.803061 |
C[C@H](c1ccc2c(c1)OCCCO2)NC(=O)c3nccn3C | 7.945349 |
Cc1c(c([nH]c1c2csc(n2)NC3CC3)C)C(=O)C | 8.386581 |
C[C@]1([C@H]2[C@H]([C@@H]([NH2+]1)c3ccc(cc3)OC)C(=O)N(C2=O)c4ccccc4)C(=O)OC | 8.47911 |
CCN1CCN(CCC1=O)C(=O)c2cc(n[nH]2)c3ccccc3 | 6.885513 |
COc1ccc(cc1)NC(=O)CSCc2ccc(c(c2)Cl)Cl | 6.777595 |
c1ccc2c(c1)c(=O)n(c(n2)C3CC3)CC(=O)Nc4ccc(cc4)Br | 7.683891 |
C[C@@H]1CN(CCO1)C(=O)C[N@@H+]2CC[C@H](C2)CNc3ccccn3 | 6.308028 |
c1cc(cc(c1)F)OCc2nc(n(n2)CC(=O)[O-])CCc3cccnc3 | 6.4456 |
CCn1c(nc2c1ccc(c2)C(=O)NS(=O)(=O)c3ccc(cc3)Cl)C | 7.344075 |
COC(=O)c1cc(c[nH]1)C(=O)c2ccccc2 | 8.619286 |
c1ccc(cc1)c2c(nc(o2)c3ccccc3)n4cc(c(nc4=O)Cl)Cl | 10.485654 |
CCNc1c2ccccc2nc(n1)SCC(=O)N(C)[C@H](C)c3ccc(cc3)F | 7.190756 |
Cc1nc(cs1)CC(=O)N(C)Cc2ccno2 | 7.069658 |
C[NH2+]C[C@H](c1ccc(cc1)OC)C2(CCCCC2)O | 8.745588 |
Cc1ccc(cc1)NC(=O)N/C=C/c2ccccc2 | 7.332931 |
COc1cc(ccc1OCc2ccccc2)/C=C/3\C(=O)N(C(=O)N3)CC=C | 6.762375 |
COc1ccc(cc1)/C=C\C=C/2\C(=O)N(C(=O)N2)Cc3ccc(cc3)F | 6.099893 |
c1cnc(nc1)N2CCN(CC2)C(=O)/C=C/c3ccc(cc3)Br | 7.28237 |
c1cc(ccc1N2CCN(CC2)C(=O)[C@@H]3CC=CC[C@H]3C(=O)[O-])Cl | 7.101918 |
COc1ccc(c(c1)[C@H]2CCCCN2C(=O)c3ccccc3)OC | 7.189856 |
Cc1ccc(cc1NC(=O)c2ccc(o2)c3ccc(cc3)Br)N | 7.162631 |
CC(C)C[C@@H](C(=O)[O-])NS(=O)(=O)c1cccc2c1non2 | 6.502389 |
CCCOc1ccccc1NC(=O)C[N@@](C)S(=O)(=O)c2ccc3ccccc3c2 | 8.313159 |
COC(=O)[C@@H]1CCC(=O)[C@H](C1)C(=O)OC | 8.221279 |
CN([C@@H]1CCC[N@H+](C1)CCc2ccccc2)C(=O)c3ccsc3 | 7.127212 |
CCc1cc(sc1C)C(=O)Nc2ccccc2OC | 8.608115 |
COc1cccc(c1)N2CC[NH+](CC2)Cc3ccncc3 | 7.371985 |
CCOc1ccc(cc1OCC)C(=O)N2CCC3(CC2)C(=O)NC(=O)N3 | 6.81154 |
Cn1cnc2c1cc(cc2)n3ccnc3c4ccccc4OCCO | 9.598369 |
CC(C)c1cccc(c1)OCc2cncc(n2)OC | 8.132773 |
Cc1ccc2[nH+]c(cn2c1)C(=O)N3CCOC[C@@H]3c4[nH]cc([nH+]4)C | 7.34671 |
c1nc(c2c3c(sc2n1)CCC3)NC4CCCC4 | 9.360382 |
c1ccc(cc1)n2c(c(cn2)Br)C(F)(F)F | 9.346274 |
Cc1ccc2nc(c(n2c1)Nc3ccc4c(c3)OCCO4)c5ccc(c(c5)O)O | 8.798241 |
Cc1ccc(cc1)[C@@H]2[C@@H](CC(=O)N2C)C(=O)N3CCOCC3 | 8.498051 |
COCC[C@H]1CN(Cc2n1ncc2)C(=O)c3ccc4c(c3)cccn4 | 9.92433 |
c1cc(cnc1)[C@@H]2C3=C(C[C@@H](CC3=O)c4cccs4)Nc5n2nc(n5)N | 7.849561 |
C1CCc2c(c(n[nH]2)C(=O)N3CC[C@@H](C3)CS(=O)(=O)N)C1 | 7.830634 |
CCOc1ccc(cc1)c2nc(on2)C[N@H+](C3CC3)[C@H](C)C(=O)OC | 7.722027 |
c1cc(cnc1)[C@H](CN)S(=O)(=O)c2ccc(cc2)F | 10.039454 |
c1cc(ccc1c2ccn[nH]2)NC(=O)N3CCOC[C@H](C3)CO | 8.428177 |
CCOC(=O)c1ccc(s1)c2ccc3ccccc3c2 | 8.959609 |
Cc1ccoc1C(=O)N2CCCc3c2cccc3C(=O)OC | 9.586789 |
c1cc(cc(c1)F)c2cn[nH]c2[C@@H]3CCC[N@H+](C3)Cc4ccc5c(c4)nsn5 | 9.095466 |
COc1cc2c(cc1C(=O)N3CC[C@@]4(C3)CC(=O)NC4=O)CCC2 | 7.430083 |
CC(=O)N(C)Cc1ccc(s1)Br | 7.173457 |
Cc1ccsc1C[N@@H+]2CCc3c(nc([nH]c3=O)N4CCCC[C@@H]4C)C2 | 7.724572 |
COC(=O)/C=C\CCCC1CCCCC1 | 8.580281 |
c1ccc2c(c1)CCC[C@H]2NC(=O)COC(=O)CN3CCSC3=O | 6.239031 |
Cc1nc(cc(n1)C(=O)NC(C)C)C2CC[NH+](CC2)C | 7.440737 |
c1cc(cc(c1)Br)/N=C/[C@@H]2C(=O)NC(=S)N(C2=O)c3ccc(cc3)Br | 6.316532 |
c1ccc(cc1)Cc2nnc(n2N)SCc3ccc(cc3)F | 7.029963 |
c1ccc(c(c1)c2cc(n[nH]2)N3CC[NH2+]CC3)F | 8.724591 |
CCOC(C)(C)[C@H](Cc1c(ccc2c1oc(=O)cc2)OC)O | 9.855086 |
C[N@@]1CCN([C@@H]2[C@@H]1CS(=O)(=O)C2)C(=O)Nc3ccc(c(c3)OC)OC | 8.267587 |
c1cc(cc(c1)Oc2cccnn2)NC(=O)CCc3ccncc3 | 6.687682 |
Cc1cc(nc(c1Br)C)OC | 8.040939 |
COc1ccc(c(c1F)F)c2[nH]c3cnn(c3n2)C4CCCC4 | 7.430232 |
Cc1ccc(cc1[N+](=O)[O-])S(=O)(=O)[N@@]2CCS[C@H]2c3ccc(cc3)[N+](=O)[O-] | 7.431603 |
c1ccc2c(c1)CC3([C@@H]4N2CCC4)C(=O)NC(=O)NC3=O | 8.218139 |
CCn1c(c[nH+]c1SC)C[N@H+]2CCC[C@H](C2)c3cc4cccnc4[nH]3 | 9.100595 |
Cc1c(c(ccc1OCC(=O)Nc2cccc(c2C)[N+](=O)[O-])Cl)C | 6.927985 |
COCCCn1ccc2c(c1=O)cc3c(n2)ccn(c3=O)C4CCCC4 | 7.583004 |
c1cc(c(nc1)c2ccsc2)CNS(=O)(=O)c3ccc4c(c3)CCO4 | 7.987471 |
Subsets and Splits