smiles
stringlengths 13
110
| DockingScore
float64 6
13.2
|
|---|---|
CCN(C1CCOCC1)C(=O)c2ccc(cc2)c3ccc(cc3OC)C(=O)[O-] | 6.842616 |
COC(=O)c1c-2cccccc2c(c1N)C(=O)OC | 10.301345 |
C[C@]1(CC[C@H](C1(C)C)C(=O)Nc2ccccc2N)C(=O)[O-] | 8.036762 |
CCN(CC)C(=O)COc1ccc2c3c(c(=O)oc2c1C)CCC3 | 9.410812 |
CCOC(=O)N1CC[C@H](C1)[NH2+]Cc2csc(n2)N | 7.031646 |
C[C@H]1CC(=Nc2ccccc2S1)c3cccc4c3OCO4 | 8.44529 |
c1cc(ccc1C(=O)NC2C[C@@H]3CCC[C@@H](C2)[NH+]3C4CCCC4)[N+](=O)[O-] | 7.02589 |
COC(=O)c1c2c(nc3ccccc3n2)n(c1N)CCc4ccccc4 | 10.496049 |
Cc1cccc(c1)[N@](CC(=O)OC)S(=O)(=O)c2ccc(c(c2)Cl)Cl | 8.069163 |
Cc1ccc(cc1)SCc2c(c3ccccc3n2C)C#N | 10.040426 |
c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3cccc(c3)Cl)NC[C@H]4CCCO4 | 6.387911 |
Cc1cnc(c(c1OC)C)CN(C)C(=O)c2cc(n[nH]2)c3cccn3C | 8.383775 |
CC(=O)N1Cc2ccccc2OC3(C1)CCC(CC3)[N@@H+](C)CC4=CCCCC4 | 8.048491 |
CCOC(=O)c1c(c2ccccc2o1)CN3C(=O)C4(CCCC4)NC3=O | 6.875151 |
c1ccc(cc1)SC[C@H]2CC[N@@](C2)C[C@@H](CCC#N)C#N | 7.158514 |
c1ccnc(c1)Cn2c3c(c(n2)C(=O)N4CCOCC4)CN(CC3)C(=O)c5csc6c5CCCC6 | 6.169027 |
Cn1cc(cn1)[C@@H]2[C@@H](CCO2)NC(=O)[C@@H]3COc4c3cccc4 | 7.216965 |
CCCOc1c(cc(cc1Br)C[NH2+]CCC[NH+]2CCOCC2)OCC | 6.761364 |
C[C@H](CO)[NH2+][C@H]1CCC[C@H]2[C@@H]1C[N@@H+](C2)Cc3ccccc3 | 9.120259 |
CC[C@@](C)(c1ccccc1)NC(=O)c2ccccc2 | 7.573588 |
Cc1ccc(o1)CN2[C@H](CCC2=O)CC[NH2+]Cc3cccnc3 | 7.893968 |
CC(C)n1c(ccn1)C(=O)N[C@@H]2COCC[C@H]2OC | 7.814817 |
CCC(=O)Nc1ccc(cn1)NC(=O)C2CCCCC2 | 7.179363 |
c1ccc(cc1)S(=O)(=O)N2CC3(C2)C[C@H](CS3)OCc4ccccn4 | 6.328808 |
c1cc(oc1)c2nc(no2)CNC(=O)c3c4c(nc(n3)N)CCCC4 | 6.813456 |
Cc1cccc(c1)OC[C@]2(CCCN(C2)C(=O)c3ccn(n3)C(C)C)O | 7.361544 |
Cc1ccc(c(c1)C)NC(=O)[C@H](Cc2ccc(cc2)OC)c3n[n-]nn3 | 8.738667 |
c1ccc2c(c1)CC(C2)(C(=O)N[C@@H]3CCCCNC3=O)[NH+]4CCCCC4 | 10.030542 |
Cc1cccc(c1)CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C | 6.680112 |
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@@]3(CC[C@@H]2[C@@]4(C1=CC(=O)C=C4)C)C)(C(=O)C)OC(=O)C | 9.097822 |
Cc1nc2ccc(cc2c(=O)n1Cc3ccc(cc3)[N+](=O)[O-])[N+](=O)[O-] | 8.862118 |
CS(=O)(=O)c1ccccc1C(=O)Nc2nc3cc4c(cc3s2)OCCO4 | 6.890563 |
CC[NH+](CC)CCCNC(=O)c1cc2cc(ccc2[nH]1)Cl | 7.923015 |
CCc1c(snn1)C(=O)NCc2ccc(cc2)S(=O)(=O)N(CC)CC | 6.305579 |
c1ccc(cc1)/C=C\CSc2nc3ccccc3c(=O)n2C[C@H]4CCCO4 | 7.597884 |
c1ccc(cc1)Cn2c3c(c(ccn3)c4ccc5c(c4)OCO5)c(=O)[nH]c2=O | 7.80728 |
Cn1cccc1/C=C\2/C(=NC(=S)N(C2=O)c3ccccc3OC)O | 7.201787 |
c1cc(ccc1N2C(=O)/C(=C\c3cc(ccc3Cl)[N+](=O)[O-])/C(=O)NC2=O)Cl | 7.70116 |
Cc1ccc(cc1)c2nnc(n2C)SCc3ccccc3F | 6.731699 |
Cc1ccc(cc1)CSCCC(=O)Nc2cc(on2)C | 8.97341 |
CNC(=O)C[C@@H]1Cn2cccc2C[N@@H+](C1)Cc3cc(cc(c3)OC)OC | 7.973522 |
c1ccc2c(c1)nc3n2c(=O)/c(=C\c4ccc(o4)c5ccc(cc5[N+](=O)[O-])Cl)/s3 | 6.036381 |
CC(C)C[NH2+]Cc1cccn1c2cccc(c2)Cl | 7.818514 |
Cc1ccc(cc1NS(=O)(=O)C)C(=O)NCCCOC(C)C | 6.06771 |
CN([C@H]1COC[C@H]([C@@H]1O)O)C(=O)c2ccc3c(c2)cccn3 | 10.309811 |
CCc1cc(sc1C)C(=O)Oc2ccc(cc2OC)C#N | 8.944573 |
Cc1[nH]c(nn1)c2cccc(c2)CNS(=O)(=O)c3ccc4c(c3)C(=O)NCC4 | 8.312753 |
CC(C)OC(=O)CSc1nnc(n1c2ccccc2)c3ccc(cc3)OC | 6.252329 |
Cn1cnc2c1[C@@H](C[N@@H+](C2)Cc3ccc(c(c3)F)F)C(=O)NCCOC | 6.388185 |
c1ccc2c(c1)ccc(c2/C=C\3/C(=O)N(C(=O)S3)CC(=O)[O-])OCc4ccccc4C#N | 10.870785 |
Cc1ccc(cc1)[C@H]2[C@@H]3CC=C[C@@H]3c4cc(ccc4N2)[N+](=O)[O-] | 10.329939 |
Cc1ccc(cc1NC(=O)c2ccco2)c3cn4ccccc4[nH+]3 | 8.0444 |
c1cc(c(cc1C[N@@H+]2Cc3cncn3[C@@H](C2)C(=O)N4CCOCC4)F)Cl | 8.605868 |
Cc1c(sc(c1C(=O)NCc2nncn2C3CCCCC3)n4cnnn4)C | 7.08918 |
CC[C@@H](C(=O)Nc1ccc(c(c1)Cl)OC)Oc2ccc(cc2)F | 6.25718 |
COc1ccc2c(c1)c(c[nH]2)CCn3c(=O)c4ccccc4nc3c5ccccc5 | 6.229278 |
c1cc(cc(c1)C(F)(F)F)C(=O)Nc2ccc(cc2)C[NH3+] | 8.500239 |
CCS(=O)(=O)CCS[C@@H](C)C(=O)[O-] | 6.335999 |
CC[C@@H]1CCCCN1c2ccc(cc2[N+](=O)[O-])C(=O)[O-] | 8.325783 |
COc1cccc(c1O)C[NH+]2CCN(CC2)c3ncccn3 | 7.780822 |
COc1ccc(c(c1)OC)n2ccc3c(c2=O)c(n4c(n3)ncn4)c5ccccc5 | 11.169214 |
c1cc2c(cc(c(c2nc1)O)[C@@H](c3ccc(cc3)Cl)[NH+]4CCOCC4)Cl | 9.133449 |
COc1ccc(cc1OC)Oc2ccccc2N | 8.304403 |
CC(C)[N@H+](C)C[C@H]1C[C@@H]2C[N@@H+](C[C@@H]2O1)Cc3ccsc3 | 8.210386 |
CC(C)CCC(=O)Nc1ccc(c(c1)C(=O)[O-])O | 8.554456 |
C[N@@H+](C/C=C/c1ccccc1)C2CCCCC2 | 9.169829 |
Cn1c(ccn1)n2c(nc(n2)C3CCOCC3)c4ccc(o4)Cl | 8.238911 |
c1cc(cc(c1)Cl)n2c(nnc2SCC(=O)c3ccc[nH]3)N4CCCC4 | 7.918908 |
c1ccc(cc1)CCn2c(=O)c3c(nc2SCc4ccccn4)CCS3 | 8.599136 |
CCOc1ccccc1CNC(=S)Nc2ccc(cc2C)C | 7.525342 |
Cc1ccc2c(c1)c(c(c(n2)C)C)C(=O)NC(C)(C)CCC(=O)NC | 8.559108 |
CCCCCC[NH2+]C1=CC(=O)C[C@H](C1)c2ccccc2 | 8.029841 |
Cc1cc(nn1C(C)C)NC(=O)[C@H]2[C@@H](C2(C)C)C(=O)[O-] | 8.807397 |
Cc1c(c(on1)C)C(=O)N2CCCn3c(c(cn3)C(=O)NC4CC4)C2 | 7.389861 |
Cc1ccccc1n2cc(cn2)c3ccnc(n3)NC[C@@H]4CCCOC4 | 6.022292 |
C[NH+](C)CC(=O)N1C[C@@H]2[C@H](C1)OC(=O)N2CCc3cccc(c3)Cl | 8.444333 |
c1ccc(c(c1)C(=O)N[C@H]2CCCc3c2[nH]c4c3cccc4Cl)n5cnnn5 | 8.271218 |
c1cc(sc1C(=O)N2C[C@H]3CC[C@@H]2C[N@@](C3)c4cnccn4)Cl | 8.739613 |
CC(C)C(=O)Nc1[nH]c(nn1)c2ccccn2 | 8.43791 |
CCOC(=O)c1[nH]c2ccc(cc2n1)OC | 7.3676 |
CCc1[nH+]ccn1CCC(=O)NC[C@@H]2CC(=O)N(C2)c3ccccc3 | 6.927046 |
CCOc1ccc(cc1)S(=O)(=O)N2CC[NH+](CC2)Cc3ccccc3C | 6.570543 |
c1ccc2c(c1)CCN2C(=O)COC(=O)c3ccc(cc3Cl)Cl | 8.008051 |
CC(C)(C)NC(=O)c1cnc2n(c1=O)CCS2 | 7.122314 |
Cc1ccc(cc1)C(=O)Nc2cc3c4c(c2)[C@H](C(=O)N4CCC3)C | 10.714636 |
C[C@@]1(CCCO1)c2nc(no2)Cc3ccsc3 | 8.15755 |
CC1(C[C@@H](CCO1)c2nc(nn2C)COc3cccc(c3)F)C | 6.099885 |
CCc1nc(c(o1)C(=O)NCC[C@@H]2C[N@H+](CCO2)C)C | 7.99714 |
CCCNC(=O)c1ccccc1NC(=O)Cc2cc(ccc2C)C | 7.660048 |
Cc1ccc(cc1C)n2c(c(nn2)c3nc(c(s3)C(=O)C)C)C | 8.679591 |
c1cc(c(c(c1)F)S(=O)(=O)NCC23COCC[NH+]2CCOC3)F | 8.108259 |
CCN1C(=O)CCC[C@]12CCCN(C2)C(=O)c3ccc4ccccc4n3 | 9.17864 |
CC(C)[C@@H](c1ccccn1)NC(=O)CS(=O)(=O)C | 6.949328 |
Cc1c(ccc2c1NC(=O)CO2)Br | 9.909561 |
CCOc1ccc(cc1)CC(=O)NCCc2cncnc2 | 7.833398 |
CC(C)n1cc(cn1)[C@@H]2[C@H](CCO2)C(=O)[O-] | 8.016042 |
Cc1c(scn1)c2cc(ccn2)C(=O)NCCOC | 8.97551 |
c1c(c(nn1CC(F)(F)F)[N+](=O)[O-])C#N | 9.692924 |
Cn1c(ncc1)NC(=O)c2nnn(c2)[C@H]3CC[C@H](CC3)[NH3+] | 7.282227 |
CCc1c(nn(c1C)CC(=O)N[C@@H]2[C@@H]3C[N@H+]4CC[N@@](C3)C[C@@]2(C4)c5ccccc5)C | 8.444184 |