smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCN(C1CCN(CCC(c2ccc(F)cc2)c3ccc(F)cc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.86013 |
[O-][N+](=O)c1ccc2OC(CN(c2c1)c3cccc[n+]3[O-])(C(F)F)C(F)F | 0.851815 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4occn4 | -0.861135 |
OC(=O)c1ccc(cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.111754 |
OC(=O)[C@H](Cc1ccc(F)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)cc4)CC2 | -0.229173 |
CS(=O)(=O)C1(CCOCC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5 | 0.186592 |
CC(=O)Nc1ccc2ccn(c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1 | 0.336267 |
OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F | -1.409944 |
CCc1nc2c(N)nc3ccccc3c2n1CCCCNS(=O)(=O)C | -0.777982 |
O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23 | -0.927657 |
C1CC(CCN1)c2ccccc2 | -1.360052 |
CCc1nc2ccc(cn2c1N(C)Cc3cccs3)C(=O)NCc4ccc5OCOc5c4 | 1.600191 |
COCCCCC(=NOCCN)c1ccc(cc1)C(F)(F)F | -0.520208 |
CN(C1CCN(Cc2ccc(cn2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4 | -0.229173 |
FC(F)(F)Oc1ccccc1S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3 | 1.591876 |
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(N4CCOCC4)c(F)c3 | 1.184426 |
OC(=O)COc1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.902711 |
COc1nccnc1NS(=O)(=O)c2ccc(N)cc2 | -2.349572 |
CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 | -0.71146 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2oc3ccccc3c2)c4sc(O)nc14 | 0.569095 |
COc1ccccc1C(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N3CCN(Cc4ccc(F)cc4)CC3)C#N | 1.15948 |
CC(=O)C1=Cc2ccc(O)cc2OC1=O | -1.085648 |
Nc1ncnc2c1ncn2[C@@H]3O[C@H](CSCCCNC(=O)Nc4ccc(Cl)cc4)[C@@H](O)[C@H]3O | 0.269745 |
FC(F)c1nc2ccccc2n1c3nc(nc(n3)N4CCOCC4)N5CCOCC5 | 0.71877 |
CN([C@@H]1CCN(Cc2ccc(nc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4 | -0.312326 |
COc1ccc(cc1)c2cc(Nc3ccn(C)n3)n4ncc(C#N)c4n2 | 0.660563 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Oc3cccc4ccccc34)c2C(=O)N5CC[C@@H](O)C5 | 0.57741 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(cn6C)S(=O)(=O)C)c3C1=O | 0.835184 |
Cn1c(ccc1c2ccc3NC(=S)OC(C)(C)c3c2)C#N | 1.018121 |
COc1ccc2CCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | -1.260269 |
CCC(N(CCCN)C(=O)c1ccc(cc1)C(C)C)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | 0.452681 |
CS(=O)(=O)c1ccccc1C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 0.1367 |
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)N3CCOCC3 | -0.470316 |
CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(cc4)S(=O)(=O)C)c23)cc1 | 0.377843 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(C)cc3F)c2cc1OC | 0.968229 |
CN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)c2cc3ccsc3[nH]2 | 0.768662 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CC5CC5C4)nc23 | -0.42874 |
Nc1ncnc2sc(nc12)c3c(ncn3Cc4ccccc4N5CCOCC5)c6ccccc6 | 1.167796 |
CC(CN1c2ccccc2Sc3ccccc13)N(C)C | 0.411104 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCCc3ccccc3)C2 | 0.352897 |
Cc1onc(C)c1CCC2CCN(CC2)S(=O)(=O)CC3(CCOCC3)N(O)C=O | -1.060702 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN(C)C | -0.220858 |
CN1c2ccccc2C(NCCCCCCC(=O)O)c3ccc(Cl)cc3S1(=O)=O | -0.703144 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3 | -0.811243 |
CC(=O)Nc1cccc(Nc2ncnc(n2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C | 1.849649 |
CCOC(=O)C1(CCCN(CC2CC2)C1)c3cccc(O)c3 | -0.237488 |
O=C1NC=Nc2[nH]ncc12 | -2.15832 |
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)c3c[nH]nc3C(F)(F)F)CC2 | 0.70214 |
Fc1ccccc1Nc2oc(nn2)C(=O)Nc3ccc(Oc4cccnc4)nc3 | 0.768662 |
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)C5CCNCC5 | -0.495262 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ncc(OCc3ccncc3F)cn2 | 1.184426 |
CCN1CCC[C@H]1CNC(=O)c2cc(Br)cc(OC)c2OC | -0.811243 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)N4CCN(CC4)C(=O)CO)n2 | -0.403794 |
O=C(CCc1ccncc1)Nc2ccc(cc2)C(=O)c3ccccc3 | 1.018121 |
CNC(=O)c1ccc(Nc2ncc(F)c(n2)c3cnc(C)n3C(C)C)cc1F | 0.943283 |
OC(=O)CCC(=O)c1ccc(cc1)c2ccccc2 | -1.326791 |
CCOC(=O)c1ccccc1c2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2 | 0.211537 |
Fc1ccc2cn[nH]c2c1 | 0.103439 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CCCN(C)CC4)ncc2F | -0.129389 |
Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@H](O)CO)c3 | -0.195912 |
NC1(CCC1)c2ccc(cc2)c3c(ncc4nccn34)c5ccccc5 | -0.395479 |
CCCNC(=O)c1nnc2c(cccc2c1N)c3cnc(OC)nc3OC | 0.901706 |
COc1cc(OC2CCN(C)CC2)c3c(Nc4cccc5OCOc45)ncnc3c1 | 0.70214 |
CNCc1cccc(c1)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5 | -0.761351 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccccn3)C(=O)C(F)(F)F | -0.220858 |
CN(C)CCC=C1c2ccccc2C=Cc3ccccc13 | 0.544149 |
CN(C)CCCNc1cc(nc2c(cnn12)C#N)n3ccc4ccc(NC(=O)C)cc34 | -0.462001 |
Cc1nc(C)c(nc1C(=O)N)c2ccc([C@@H]3CC[C@@H](CC(=O)O)CC3)c(Cl)c2 | -0.312326 |
OC(=O)c1ccccc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24 | -1.809078 |
Oc1ccc(cc1)c2oc3cc(O)ccc3n2 | 0.934968 |
CS(=O)(=O)c1ccc(cc1)[C@H](CC2CCCC2)C(=O)Nc3nccs3 | 1.417254 |
CCC(CC)NC(=O)c1cn(nc1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | 0.27806 |
Clc1ccc(N2CCN(CC2)C(=O)COCc3ccccn3)c(Cl)c1 | 1.076328 |
CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5OCCOc5c4)ccc3C)cccc12 | 1.517038 |
CCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | -0.212542 |
CCOc1cccc(\C=C\2/SC(=O)NC2=O)c1N3CCC[C@@H](N)C3 | -0.262434 |
Cc1cc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)cc(c1)C(=O)N | -0.079498 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccncc2)nc3nc(N)sc13 | 0.602356 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4noc(n4)C(F)F | 0.56078 |
O=C1CCCCCN1 | -1.8756 |
CNc1c(Br)cnc2[nH]c(nc12)c3cnn(c3)C4CCN(C)CC4 | 0.269745 |
COc1cc(ccc1N)C(=O)NC[C@@H](O)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 0.785292 |
Brc1cc(Br)cc(COC[C@@H](N2CCNCC2)c3ccccc3)c1 | 0.519203 |
OC[C@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 0.934968 |
O[C@H](CNC(=O)C1=CNC(=O)c2ccc(F)cc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 1.458831 |
C[C@H](Oc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c3ncc(F)cn3 | -0.295695 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N(C)C)ncc2F | 0.494257 |
COc1cc(ccc1OCCN2CCCC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5 | 0.469311 |
Clc1ccccc1N2CCN(CC2)C(=O)NC3CCCCC3 | 1.334102 |
COc1ncc(cn1)c2cccc3OC[C@H](Cc23)NC(=O)c4ccc(OCC(F)(F)F)nc4 | 1.766497 |
Clc1ccc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5N=CC(=O)NC5=O | -0.062867 |
CC1CN(C(=O)c2ccccc2)c3ccccc3NC1=O | -0.370533 |
NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)n1 | -0.894396 |
NC(=N)NCCC[C@H](NC(=O)COCC(c1ccccc1)c2ccccc2)C(=O)O | -1.659403 |
OC(=O)C1=CN(C2CC2)c3cc(N4CCNCC4)c(F)cc3C1=O | -2.607346 |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C | -2.033591 |
CSCCC(NC(=O)c1sccc1Cl)c2nc3ccccc3[nH]2 | 1.259264 |
OCCCn1c(NC(=O)c2cccc(c2)[N+](=O)[O-])nc3ccccc13 | 0.685509 |
OC(=O)c1[nH]c2ccccc2c1CC(=O)Nc3cccc(c3)C(F)(F)F | -0.703144 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N)c(F)c3)n2 | 0.519203 |