smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
C[C@H](c1cccc(c1)c2ccc(cc2O)F)[NH+]3CCCC3 | 9.209805 |
Cc1nnc(s1)S[C@@H](C)C(=O)C23CC4CC(C2)CC(C4)C3 | 9.431131 |
C[NH+](C)CCN(c1nc2c(cc(cc2s1)F)F)C(=O)CCc3ccccc3 | 9.350343 |
C[C@@H](C(=O)N1CCOCC1)Oc2c(=O)c3ccccc3oc2c4ccccc4 | 8.103536 |
c1cc(cc(c1)F)N2CCc3c(ncnc3c4cccnc4)CC2 | 8.336959 |
c1ccc(c(c1)N2CCN(CC2)C(=O)C(=O)NC3CC3)F | 9.02494 |
CCN1CC[NH+](CC1)[C@@H](C)CNc2c3c(nc(n2)c4ccccc4)nc(o3)c5ccccc5 | 6.849757 |
CN(Cc1ccncc1)C(=O)c2cc(c(nc2)OCC(F)(F)F)Cl | 6.924121 |
CC(=O)Nc1ccc(cc1)S(=O)(=O)[N@@]2CCC[C@H](C2)O | 8.404633 |
Cc1cc(c2c(c1)cc(c(=O)[nH]2)CNc3cccc(c3)OC)C | 9.137377 |
CC1([C@H]2CC3(CC[NH+](CC3)Cc4cnn(c4)C)CO[C@@H]2c5cccc(c5O1)OC)C | 6.934217 |
C[C@@H]1CN(C[C@H](O1)C)S(=O)(=O)c2cc(ccc2OC)Cl | 7.79124 |
Cc1n[nH]c(=S)n1/N=C/c2cc(c(cc2[N+](=O)[O-])OC)OC | 9.032627 |
c1ccc2c(c1)[nH]c(n2)/C=C/c3ccc(cc3)Cl | 8.181973 |
COc1cc2ccnc(c2cc1OC)Cc3cc(c(cc3Cl)OC)OC | 9.555449 |
Cn1c2ccccc2nc1C(C(=O)[O-])(F)F | 8.887578 |
CC(C)C[C@@H](c1ncnn1C)NC(=O)Nc2ccc3c(c2)CC(=O)N3 | 10.755931 |
c1cc(cc(c1)C(F)(F)F)[C@H](C2CCCC2)[NH3+] | 9.202405 |
c1ccc(cc1)CCNC(=O)[C@H](c2ccc(cc2)F)N(C3CC3)C(=O)c4csnn4 | 6.62369 |
CSC[C@@H](Cn1c(=O)c(c(c(n1)O)Cl)Cl)O | 7.883399 |
CC(C)c1nnc(o1)C2CC[NH+](CC2)CC(=O)N3CCc4c3cccc4 | 8.011592 |
CCOC(=O)[C@H](C[NH3+])C(C)(C)Nc1ccc(cc1)OC | 8.139877 |
CC[C@@H](C(=O)Nc1c(noc1C)C)n2ccc(n2)C(=O)Nc3c(noc3C)C | 6.76383 |
C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NC2CCCC2 | 6.855371 |
CCc1nc(on1)C2CCN(CC2)C(=O)CCc3ccc(cc3)C | 6.964732 |
Cc1cc(c2c(c1)s/c(=N/C(=O)c3cc(cc(c3)OC)OC)/n2C)C | 8.016759 |
Cc1nc(co1)CN2CC[NH+](CC2)C34CC5CC(C3)CC(C5)C4 | 8.654377 |
Cc1ccc(cc1)c2c(snn2)C(=O)Nc3ccc(c(c3)Cl)C | 10.834321 |
Cc1c(sc(n1)COC(=O)c2ccncc2)C | 8.036833 |
CCOC(=O)c1cc(on1)C[NH2+][C@@H](C)c2cc3ccccc3o2 | 8.119642 |
CN(C)c1ccc(cc1)c2nnc3n2nc(s3)c4ccccc4Cl | 8.947323 |
Cc1c(n(c(c1C#N)NC(=O)C[N@@H+]2CCC[C@@H]2c3cccs3)C[C@@H]4CCCO4)C | 8.127735 |
C[NH+](C)Cc1ccc(cc1)C(=O)N2C[C@@H]([C@H](C2)Oc3ccccc3)O | 7.905728 |
Cn1c2c(ccc(n2)C(=O)NC3(CCCCC3)C(=O)OC)c(=O)[nH]c1=O | 8.744047 |
COc1ccc(cc1OC)c2nc(cs2)CC(=O)NC[C@H]3CCCO3 | 6.586983 |
CO[C@@H](C1CC1)C(=O)N2CC[C@H](C2)C[NH+]3CCCCC3 | 7.546947 |
Cc1ccc(c(c1)CC=C)OCCCC[NH2+]CCO | 8.318012 |
Cc1ccc(cc1NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)S(=O)(=O)NC | 8.079094 |
COCCCNC(=S)NC(=O)c1ccc(cc1)Cl | 6.712621 |
Cc1cc(c2cccc(c2n1)OC)NC(=O)C(C)C | 8.702088 |
CN1C(=O)/C(=C\c2cc(cc(c2OCC(=O)[O-])Br)I)/NC1=O | 9.368514 |
COc1ccc(cc1)/[NH+]=C\2/NC(=O)/C(=C/c3cc(c(c(c3)Br)[O-])Br)/S2 | 7.33902 |
Cc1ccccc1c2nc(on2)CCC(=O)NCC=C | 8.073731 |
c1c(ncs1)CN2[C@@H]3CC[C@H](C2=O)CN(C3)C(=O)CCCn4cncn4 | 6.177932 |
C[N+]1(CCc2cc3c(c(c2[C@H]1CC(=O)c4ccc(cc4)Br)OC)OCO3)C | 9.117609 |
CC(=O)OC1(CCCCC1)C#CCl | 8.16768 |
COc1ccc(c(c1)[C@H](C(=O)[O-])[NH+]2CCC(CC2)[N@H+]3CCC(=O)NCC3)OC | 8.455997 |
Cc1cc(ccc1OC)C(=O)C2=C(C(=O)N([C@H]2c3cccs3)CCOC)O | 8.315666 |
c1ccc(c(c1)[C@@]2(CC(=O)N(C2=O)C3CCCCC3)CC(=O)N4CCCCCC4)F | 8.164278 |
Cc1cc(=O)cc(n1c2ccc(cc2)OC)C | 9.426347 |
CCOC(c1ccccc1)(c2ccccc2)C(=O)O[C@H]3CCCC[C@@H]3O | 8.385397 |
Cc1nc2c(cnn2C)c(=O)n1C(C)C | 9.967498 |
Cc1c(nc(s1)C)[C@H](C)NC(=O)c2ccn(n2)C(F)F | 6.222439 |
CC[N@H+]1CCC[C@H]1CNC(=O)c2ccc(cc2F)F | 8.280148 |
CN(C)c1ncc(cn1)c2cc(n(c2)CC3CC3)C(=O)[O-] | 8.372146 |
Cn1ccnc1S(=O)(=O)C2CN(C2)C(=O)Cc3c4ccccc4on3 | 7.059782 |
Cc1ccc(c(c1)C(=O)N2CCC(CC2)c3nc4ccccc4o3)O | 7.701512 |
C=CCOc1cccc(c1)C(=O)N2CC[C@H]([C@@H](C2)O)[NH+]3CCC(CC3)O | 6.234976 |
CC(=C)COc1cccc(c1)C(=O)NCc2ccccc2 | 8.525022 |
c1ccc2c(c1)cccc2C3(CCC3)C#N | 10.090933 |
Cc1ccc(c(c1)NC(=O)CSc2nnc(s2)C)OC | 7.597299 |
c1cnc(cn1)C(=O)Nc2nc(co2)C(=O)NCC(F)(F)F | 7.624361 |
c1ccc(cc1)[C@H]2C[C@H]2C(=O)N3CCC[N@H+](CC3)Cc4ccoc4 | 7.668722 |
CCCCN1c2ccc(cc2[C@@](C1=O)(CC(=O)c3ccc(s3)C)O)Br | 8.98786 |
c1ccc2c(c1)N(CCS2)C(=O)Cc3ccc(cc3)n4cnnn4 | 7.896182 |
Cn1c(ccn1)C[S@@](=O)Cc2cc(ccc2OC)Br | 7.679014 |
Cc1cccc(c1)c2nnc(n2n3cccc3)SCC(=O)Nc4ccc(cc4)Cl | 7.047403 |
CCOC(=O)c1cnc(nc1Nc2ccccc2Br)c3cccc(c3)N | 9.588069 |
Cc1ccc(s1)C[NH+]2CCC3(CCC(=O)N(C3)Cc4cnc(cn4)C)CC2 | 6.420853 |
CC(C)[NH+](CC#CCNC(=O)c1cc(cnc1)Br)C(C)C | 7.458965 |
CCC[C@H](C)Oc1ccc(cc1)C(=O)[O-] | 8.455996 |
Cc1ccc(cc1)c2c(n3c(n2)SCC3)CNC(=O)c4cccc(c4C)C | 9.435981 |
Cc1ccc(cc1)[C@H]2C3=C(C[C@H](CC3=O)c4ccccc4)Nc5n2ncn5 | 7.936622 |
COc1ccc(c2c1nc3n2CCCS3)OC | 8.503877 |
CCN1C(=O)/C(=C/c2cc(cc(c2[O-])[N+](=O)[O-])[N+](=O)[O-])/SC1=O | 8.544668 |
CCCc1c2c(nn1c3ccccc3F)C[C@@H](CC2=O)c4ccccc4 | 10.214151 |
Cc1cccc(c1)n2c3c(c(nc2=O)SCc4ccccc4Cl)CCC3 | 8.318962 |
c1cc(cc(c1)Cl)c2nc(no2)c3cccnc3 | 8.775448 |
C[C@]1(C(=O)NC(=O)N1)c2ccc(cc2)NS(=O)(=O)c3cccs3 | 7.976619 |
Cc1c(cnn1C)CCC(=O)N2CCO[C@@H]([C@@H]2c3nc(no3)C4CC4)C | 7.773004 |
c1ccc(cc1)C[C@@H]2[C@@H](CCN2C(=O)C3CCOCC3)OCC4CC4 | 7.835547 |
C[C@H]1CCc2c(sc3c2c(=O)n(nn3)C)C1 | 10.541082 |
Cc1cccc(c1)C(=O)N2CCC(CC2)(CCOC)NC(=O)C3CC3 | 6.028325 |
Cc1nc(cc(n1)[C@@H]2CCC[NH2+]C2)Cc3ccc(cc3)OC | 6.953158 |
c1ccc(c(c1)Cn2cnc3c(c2=O)cc(cc3Cl)Cl)F | 9.33287 |
CCOC(=O)C(C)(C)Oc1cc(cc(c1)C)C | 8.787742 |
Cc1cc(ccc1Br)S(=O)(=O)Nc2ccccc2C(=O)[O-] | 7.389768 |
COCOc1ccc(c(c1F)C(=O)[O-])F | 7.634135 |
c1ccc(cc1)C2(CCOCC2)C(=O)N3CCC[C@@H]3c4cncc(n4)Cc5cccc(c5)F | 6.082084 |
CCc1c(c([nH]n1)c2cc(nc(n2)C)NCCc3ccccc3OC)C | 6.097192 |
c1cc(sc1)CC(=O)N2CCCC[C@@H](C2)c3ccc(cc3)Cl | 8.921768 |
COc1cccc(c1)CCn2ccnc2c3cn(nn3)C4CC[NH2+]CC4 | 9.260668 |
Cc1cc(n(n1)Cc2ccc(cc2)C(=O)Nc3ccccc3C(=O)N4CCCC4)C | 7.111209 |
Cc1cc(nc2c1c(c(s2)C(=O)OC)N)C | 9.204133 |
COc1ccc(c(c1)OC)C[N@@H+]2Cc3ccccc3OC4(C2)CCOCC4 | 7.173491 |
C[NH+](C)CC1(CC[NH+](CC1)[C@@H]2CCc3ccccc3C2)CO | 9.716681 |
CCOc1c(cc(cc1OC)/C=N/n2c(=O)c3ccccc3nc2C4CCCCC4)[N+](=O)[O-] | 7.100267 |
COc1ccc(cc1)OCC(=O)N2CCC[C@@H]2c3[nH]c(=O)cc(n3)c4ccncc4 | 6.04953 |
c1cn(cn1)Cc2nnc(n2C3CC3)C4CCN(CC4)C(=O)Cn5ncnn5 | 6.151785 |
Cc1cc(n(n1)c2c(nc3ccccc3n2)Oc4ccc(cc4)Cl)C | 9.311124 |