smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
c1ccc(cc1)c2nccn2CCCNC(=O)c3ccc(o3)Br | 6.988064 |
c1cc([nH]c1)CCC(=O)c2ccc3c(c2)OCO3 | 8.049915 |
Cc1c[nH]c([nH+]1)[C@H]2CN(CCO2)C(=O)Cc3c(nc4n3cccc4)C | 6.876437 |
CCc1c(c2n(n1)C3=CC=NNC(=O)C3=CN2)c4ccccc4 | 10.320591 |
CCn1c(nnc1SCC(=O)OC(C)C)c2cnccn2 | 7.643122 |
c1cc2c(c(c1)S(=O)(=O)[N@@]3C[C@@H]([C@@H](C3)F)O)nsn2 | 9.000392 |
COCc1nc(no1)[C@@H]2CCCCC[NH2+]2 | 6.856381 |
CN1[C@@H]2C[N@@H+](C[C@@H]2Oc3cc(ccc3C1=O)F)Cc4cccc(c4)F | 11.692503 |
CCC[NH+](CCC)Cc1cccc(c1)[S-] | 8.294483 |
c1ccc(cc1)C[NH+]2CCN(CC2)c3[nH]c(=O)cc(n3)c4c[nH]c5c4cccc5 | 8.935297 |
Cn1c2c(c(n1)Br)[nH]c(=O)[nH]c2=O | 9.613955 |
Cc1ccc(c(c1)C)C(=O)N2CCN(CC2)S(=O)(=O)c3ccc(cc3Cl)Br | 6.565292 |
c1ccc2c(c1)c(=O)nc(n2CC(=O)N3CC(C3)NC(=O)C4CC4)[O-] | 9.917939 |
c1ccc(cc1)C(=O)NC(=S)Nc2c(cc(cc2Cl)Cl)C(=O)[O-] | 8.204842 |
Cc1c(c(n(n1)CCNC(=O)CCc2ccccc2)C)c3ccccc3 | 8.361437 |
c1cc(oc1C(=O)N2CCCN(CC2)C(=O)CCc3csc(n3)N)Cl | 8.440708 |
COc1cccc(c1)[C@@H]2CCCC[N@H+]2Cc3cccc4c3non4 | 10.018949 |
CCc1[nH]nc(n1)C[N@@H+](C)Cc2nc3c(s2)CCCC3 | 8.646697 |
Cc1ccc(c(c1)NC(=O)N2CCC[C@H]2c3ccccc3C)C | 8.197523 |
c1ccc2c(c1)nc(o2)N[C@@H]3CCC[N@@H+](C3)Cc4cccs4 | 8.096493 |
C[C@H](C(=O)NCC1CCCCC1)Oc2ccc(cc2)F | 8.45676 |
CCOCCOCC(=O)Nc1ccc(cc1)OC(F)(F)F | 8.175878 |
c1ccc(cc1)n2c3c(c4c(c2=O)CCCC4)c(ncn3)N | 10.833863 |
Cc1nccn1c2cccc(n2)[C@@H]3CCCN(C3)c4ncccn4 | 8.231287 |
CCn1c2ccc(cc2sc1=O)S(=O)(=O)n3cc(c4c3cccc4)C(=O)OC | 7.268005 |
c1ccc(c(c1)C(=O)N)NC(=S)NC(=O)c2ccc(o2)Br | 8.483809 |
c1ccc2c(c1)cnnc2SCC(=O)c3cccs3 | 8.23873 |
c1cc(c(=O)n(c1)C[C@H]2CCCCO2)C(F)(F)F | 8.433308 |
Cc1cc(c(c(c1Cl)C(=O)C)C)Cl | 8.342834 |
Cc1ccccc1c2cn3c(csc3[nH+]2)C(=O)N4Cc5c(nc([nH]c5=O)C)C4 | 6.856583 |
Cc1cccc(c1)c2cc(=O)[nH]c(n2)SCc3ccccc3 | 7.724939 |
CC(C)c1ccc(cc1)OCC(=O)NCc2ccc(cc2)F | 7.100349 |
Cc1c(c([nH]c1C(=O)C)C)C(=O)Nc2ccc3c(c2)C[C@@H](O3)C | 7.516022 |
Cc1ccc(cc1)NC2=[NH+]n3c(nnc3SC2)c4cccnc4 | 9.541307 |
C[C@H]1CC[C@H]2CC(=O)[C@]3(C=CC[C@@H]3[C@]2([C@@H]1CCC(=O)C)C)C | 9.704072 |
CC(C)C(=O)Nc1cccc(c1)C(=O)NCCn2cccc2 | 6.67045 |
c1ccc(c(c1)C(=O)Nc2ccc(cc2)Br)NC(=O)c3cccc(c3)[N+](=O)[O-] | 8.270827 |
C[C@@H](C(=O)NC(C)(C)C)N(Cc1ccc(cc1)OC)C(=O)Cc2ccc(cc2)F | 7.078472 |
c1ccc2c(c1)nc(o2)Nc3nc4ccccc4s3 | 9.011827 |
c1ccc(cc1)Cn2ccc3c2cccc3NC(=O)c4ccncc4 | 7.46915 |
Cc1ccc(cc1)S(=O)(=O)NCCc2ccccn2 | 7.606594 |
Cc1ccccc1N2C(=O)c3ccc(cc3C2=O)Oc4cccc(c4)N | 8.408205 |
Cc1ccc2c(c1)OC(C[C@H]2NC(=O)CCc3csc(n3)N)(C)C | 7.446944 |
CC1(C(C(=O)CCO1)(CCC#N)CCC#N)C | 8.570422 |
Cc1ccccc1C[NH+]2CCN(CC2)C(=O)Nc3cccc(c3C)C | 6.463028 |
CCOC(=O)[C@H](Cc1cc(c(c(c1)C)O)C)NC(=O)C | 7.978093 |
CC[C@H](C)NC(=O)CCn1c(=O)c2ccccc2n3c1nn(c3=O)C | 9.021287 |
Cc1c(scn1)C[N@@H+]2CC[N@]([C@H](C2)c3ccccc3)C | 8.247646 |
Cc1c(c2ccccc2n1C)C(=O)C(=O)N3[C@@H](CCC[C@H]3C)C | 8.359467 |
COc1ccc(cc1)c2nc(no2)SCC(=O)Nc3cccc(c3)Cl | 10.025552 |
CC1CC[NH+](CC1)C[C@@H](c2ccc3c(c2)CCCN3C(=O)C(C)C)O | 7.107687 |
CC(C)(C)c1ccc(cc1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)COc3ccc(cc3)Cl | 6.9665 |
Cc1ccc(cc1)Nc2c3cnn(c3nc(n2)N4C[C@@H](C[C@@H](C4)C)C)C | 9.22724 |
CCOC(=O)c1ccc(cc1)/N=c\2/c(cc3ccc(cc3o2)O)C(=O)NCc4ccco4 | 8.137506 |
Cc1c(c(on1)C)CSc2ccc3ccccc3n2 | 8.89314 |
c1nc(c2n1c(c(nn2)C(=O)N)N)C(=O)N | 10.436098 |
c1ccc2c(c1)nc3c(n2)n(c(n3)c4cc(cc(c4)[N+](=O)[O-])[N+](=O)[O-])Cc5ccco5 | 6.119828 |
CC[C@H]([C@H](c1ccccc1C)O)S(=O)(=O)C | 8.557677 |
C[C@@H]1C[C@@H](C[NH+](C1)CCNS(=O)(=O)c2ccc(cc2)C(F)(F)F)C | 7.450543 |
CC(C)C(=O)N(C)Cc1ccc(cc1)Cl | 8.195048 |
CCN(C1CC1)C(=O)CNc2ccccc2NC(=O)c3ccccc3 | 6.797636 |
[H]/N=c\1/n(c2ccc(cc2s1)[N+](=O)[O-])CC(=O)OCC | 9.074432 |
CCNC(=O)C[C@H]1C(=O)NCC[N@H+]1Cc2ccc3ccccc3c2 | 8.303945 |
c1cc(ccc1COc2ccc(cc2Cl)C(=O)[O-])Cl | 9.609563 |
CCOC(=O)CN(c1cccc(c1C)C)C(=O)C | 7.934797 |
COc1ccccc1c2cccc(c2)C(=O)N3C[C@@H]4COCC[C@@]4(C3)C(=O)[O-] | 7.778129 |
COc1cc(cc2c1cccc2)NC(=O)[C@H](Cc3ccccc3)[NH3+] | 8.162109 |
Cc1c2c(n(n1)c3ncccn3)N=C(CS[C@@H]2c4ccc(c(c4)OCC(=O)N)OC)O | 7.170029 |
CCSc1[nH]c2c(c(=O)n1)[C@@H](C3=C(N2)CCCC3=O)c4ccc(cc4)C | 8.796165 |
Cc1c(cn(n1)C)NC(=O)C[N@@H+](C)[C@@H]2C[C@@H]3C[C@@H](C[C@@H]3C2)O | 9.562553 |
Cn1cc(cn1)CCCNC(=O)c2cc(nc3c2cccc3)OC | 7.204411 |
CCOC(=O)N1CCC(CC1)[N@H+]2C[C@@H]3C[NH2+]C[C@]3(C2)CO | 8.804008 |
Cc1ccc(cc1)N2C(=O)[C@H]3Cc4ccccc4CN3C2=S | 9.668225 |
c1ccc(c(c1)C(F)(F)F)n2cc(nc2)C(=O)[O-] | 10.550217 |
Cn1cc(cc(c1=O)NC(=O)c2ccc(cc2OC)OC)C(=O)N3CCOCC3 | 6.985662 |
Cc1c(oc(n1)CNC(=O)CC[C@H]2CC[C@@H](O2)C)C | 7.403696 |
Cc1c2c(nc(n1)SCC(=O)N3CCC(CC3)C(=O)N)CCCC2 | 6.161895 |
COc1ccc(cc1)c2coc3c(c2=O)c(cc4c3[C@H](CC(=O)O4)c5ccsc5)OC | 7.1518 |
c1ccc(cc1)n2c(nnn2)SCn3c4ccccc4nn3 | 10.412575 |
C[NH+](C)/C=C/C(=O)Oc1ccc(cc1)Cl | 7.470963 |
Cc1cccc(c1C)Nc2c(cccn2)C(=O)NCCc3ccccc3 | 7.988332 |
Cc1c(nc2cc(nn2c1O)[C@H]3CC[N@H+](C3)Cc4cccc(c4)OC)C | 9.13597 |
Cc1c(nc([nH]c1=O)/[NH+]=C(\N)/Nc2ccccc2C(F)(F)F)C | 8.890875 |
c1cc(ccc1CN2CCCC2=O)C(=O)Nc3ccc(c(c3)C(F)(F)F)Br | 6.46072 |
c1ccc(cc1)NC(=O)c2ccccc2OCC(=O)c3ccc(cc3)F | 7.125036 |
CCN1CC[NH+](CC1)Cc2c(nc3ccc(cc3c2O)C(=O)OC)C | 8.467837 |
Cc1cnccc1CN(C)C(=O)[C@@H](CCSC)O | 8.914111 |
Cn1c(ncn1)CSc2[nH]c3ccc(cc3n2)C(F)(F)F | 8.115465 |
Cc1ccc(cc1)S(=O)(=O)c2ccc(cc2N)S(=O)(=O)c3ccccc3 | 7.231915 |
C[C@@H]1CCC[N@@H+](C1)C2=C(C(=O)N(C2=O)c3ccccc3Cl)Cl | 8.141144 |
CC(C)C[C@H]1C[C@H](C[C@@H](O1)c2cccc(c2)O)NC(=O)C | 7.639754 |
COc1cc(cc(c1)OC)C(=O)Nc2nc3ccc(cc3s2)[N+](=O)[O-] | 7.304741 |
C(CC(=O)[O-])C(=O)C[NH3+] | 6.060041 |
c1ccc(cc1)C[N@H+]2CCC[C@@H](C2)COCCO | 9.073437 |
COc1cccc(c1)C(=O)NC2[C@H]3[C@@H]2C[NH2+]C3 | 7.55033 |
Cc1ccn(n1)CC(=O)NC[C@H]2Cc3cc(cc(c3O2)c4ccc(s4)C(=O)C)F | 6.982499 |
Cc1c2c(cc(nc2n(n1)C(C)(C)C)C(C)C)C(=O)N(CCOC)CCOC | 7.192453 |
c1ccc(cc1)[C@@H](C2CCCC2)[NH2+]CC(=O)NC3CCOCC3 | 8.616767 |
Cc1cc(=O)oc2c1cc3c(c2)OCO3 | 9.867536 |
CC(=O)Nc1cccc(c1)NC(=O)Nc2ccc(cc2Cl)Cl | 9.17473 |