smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
COc1ccc2c(C)cc(N[C@H]3CCC[C@@H](C3)NCc4cccc(OC(F)(F)F)c4)nc2c1 | 1.192742 |
CC(C)(C(=O)c1cccnc1)c2cccnc2 | -0.603361 |
COc1cc(OC)c2nc(C)c3CCN(c4ccc(O)cc4)c3c2c1 | -0.561784 |
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@H](CC[C@]4(O)[C@@H]3CC[C@]2(O)C1)C5=CC(=O)OC5 | -1.276899 |
COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2n1 | -1.118909 |
CN1CCN(CC(=O)Nc2c(cnn2c3ccccc3)C#N)CC1 | -1.809078 |
OCC[C@@]1(CCCNC1)c2oc3ccccc3c2 | -1.709294 |
C1CCC(CC1)NC2CCCCC2 | -2.125059 |
Brc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 0.785292 |
CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | 0.020286 |
O=S(=O)(N1CCOCC1)c2cccc(c2)c3cn4cccnc4n3 | -0.72809 |
Cc1c[nH]c(\C=C\2/C(=O)Nc3ccccc23)c1CCC(=O)O | -0.811243 |
OB1N(C(=O)Nc2ccccc12)c3ccccc3 | -0.644937 |
NC(=O)Cc1nc(cs1)c2ccccc2 | -0.72809 |
NC(=O)c1cccc(C[C@@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | -0.886081 |
CN(C)C(=O)c1ccc(cc1)C(=C2CCN(Cc3cscn3)CC2)c4cccc5cccnc45 | 0.103439 |
NS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | 0.43605 |
CC(C)CN1C(=O)N(C)C(=O)c2cn(Cc3cccc4ccccc34)cc12 | 1.857965 |
C1Oc2ccccc2C3=NN(CC13)c4ccccc4 | 1.749866 |
C(Cn1c2CCCCc2c3c(nc(nc13)N4CCCC4)N5CCCC5)N6CCOCC6 | 1.184426 |
O=C1NC(=O)C(Cc2cccc(Oc3ccccc3)c2)S1 | 0.552464 |
CC1=C(C(=O)Oc2cc(O)ccc12)c3ccc(O)cc3 | 0.519203 |
Cc1nccn1CCC(C(=O)N)(c2ccccc2)c3ccccc3 | -0.320641 |
Cc1cccc(Nc2ncnc3ccc(NC(=O)C=C)cc23)c1 | 1.267579 |
C[C@@](N)(Cc1ccccc1)c2ccccc2 | -0.395479 |
Nc1c(cnn1c2ccc(F)cc2)C(=O)c3cccc(OC[C@@H](O)CO)c3 | -0.220858 |
CC1=CC(=O)Oc2c3CCCNc3c(C)cc12 | 0.602356 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(F)cc3)n2 | 1.201057 |
COC(=O)[C@@H](N1CCc2sccc2C1)c3ccccc3Cl | 1.259264 |
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(F)c(F)c4 | -0.00466 |
CN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2 | 0.186592 |
COc1ccccc1CN(C(=O)C)c2cnccc2Oc3ccccc3 | 0.685509 |
CC[C@@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | 0.685509 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ncc(C#N)s4 | -0.811243 |
CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O | 0.743716 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Oc3ccc(cc3F)S(=O)(=O)C)c2C | 1.267579 |
Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1 | -1.834024 |
Cc1ncc(c2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)n1C | -0.478632 |
CNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1 | 0.519203 |
CC1(C)NC(=O)N(C1=O)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-] | -0.362217 |
CCc1nn(C2CCCC2)c3c1CCn4c(nnc34)c5cccs5 | 1.184426 |
Cc1cc(Nc2ccccc2)n(CCC#N)n1 | 0.103439 |
CSc1nc(nn1Cc2ccccc2)c3ccccc3 | 1.375678 |
[O-][N+](=O)c1oc(C=NN2CCOC2=O)cc1 | -1.908861 |
CC1=C2C(=CC(=O)N1Cc3ccccn3)NN(C2=O)c4ccccc4Cl | -1.642772 |
ON(C=O)C1(CS(=O)(=O)N2CCN(CC2)c3ccc(F)cc3)CCOCC1 | -1.102278 |
OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4 | -1.102278 |
COc1ccc(cc1)c2csc(n2)N(CCCN3CCOCC3)C(=O)c4occc4 | 0.968229 |
NS(=O)(=O)c1nc2ccccc2s1 | -0.686514 |
OC(=O)[C@H](Cc1ccc(OCCNc2ccccn2)cc1)NC(=O)c3c(Cl)cccc3Cl | -2.208212 |
FC(F)(F)COc1ccc(OCC(F)(F)F)c(c1)C(=O)NCC2CCCCN2 | -0.86945 |
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 | -0.919342 |
CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=O)O)c5nc6ccccc6n5C | 0.028601 |
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccccc2 | -1.983699 |
NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23 | -1.002495 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cc(oc6C)C#N)c3C1=O | 1.733235 |
CN(C)S(=O)(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | 1.101273 |
C[C@@H](NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | 0.934968 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4ccccc4 | 0.41942 |
CCC(N(CCCN)C(=O)c1ccc(OC)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | -0.653253 |
Cn1cnc2cc(cnc12)C#Cc3ccccc3 | 1.101273 |
CNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c2ccc(Cl)cc2 | 0.685509 |
COC[C@H](C)Oc1cc(Oc2ccc(Cl)cc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | -0.403794 |
CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | -0.337272 |
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@H](O)[C@@H](O)[C@H]5O)c4n1 | 1.492092 |
Clc1ccc(cc1)c2c[nH]nn2 | 0.660563 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c3C1=O)c6ncnn6C | 1.350732 |
COCCOc1nc(N)c2NC(=O)N(Cc3ccccc3)c2n1 | 0.070178 |
Nc1nc(N)nc(n1)c2ccc(Cl)cc2 | -0.046236 |
CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 | -0.520208 |
Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 1.176111 |
Cc1ccc(CCOCCNS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)cc1 | -0.087813 |
C[C@H](NC(=O)c1c(C)nn(C2CCOCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | -1.393313 |
CS(=O)(=O)c1ccc(CC(=O)N(C2CC2)C3CCN(CCC(c4ccccc4)c5ccccc5)CC3)cc1 | 0.594041 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@H](O)CO5 | -0.029606 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3)C2 | -0.437055 |
NCC[C@@H](Oc1cc(Cl)c(F)cc1C#N)c2ccccc2 | -1.168801 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(F)c2)n3ccc(c3)C#N | -0.478632 |
Cc1cc(C)nc(N)c1 | -1.102278 |
Cc1ccc(NC(=O)c2ccc(Cl)c(c2)C(F)(F)F)cc1C(=O)Nc3cccnc3 | 0.544149 |
CCN(CC)S(=O)(=O)c1ccc(cc1)c2oc(SCC(=O)N3CCc4ccccc34)nn2 | 1.433885 |
CN([C@@H]1CCN(Cc2ccc(cc2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)S(=O)(=O)C | 0.43605 |
Oc1ccc(Cl)cc1C(=O)Nc2ccccc2 | 0.602356 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccc(cn3)S(=O)(=O)C)cn2)C(=O)OC(C)(C)C | 0.685509 |
NCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1 | -0.561784 |
C(Cc1ccccc1)NCc2ccccc2 | -0.437055 |
NC1(CCC1)c2ccc(cc2)c3nc4C=CN5C(=O)NN=C5c4cc3c6ccccc6 | 0.269745 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1C(C)C)NC(=O)OCc2ccccc2)C(=O)C(F)(F)F | 0.377843 |
CN(CCCOCCOCCc1ccccc1)CCc2ccc(O)c3nc(O)sc23 | 0.219853 |
O=C(NC1=CC(=CNC1=O)c2ccncc2)[C@H](Cc3ccccc3)NC4(CC4)c5ccccn5 | 1.051382 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4cc(n[nH]4)C(F)(F)F | 0.219853 |
Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7 | 0.752031 |
CCC(CC)NC(=O)c1cnn(Cc2ccccc2)c1NS(=O)(=O)c3ccc(C)cc3 | -0.545154 |
CN(C)C(=O)C1(CCN(CC[C@H](CN(C)C(=O)c2cc(cc3ccccc23)C#N)c4ccc(Cl)c(Cl)c4)CC1)N5CCCCC5=O | 0.286375 |
Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccc(OCCN5CCCCC5)cc4 | 1.625137 |
COc1cccc2c(O)cc(nc12)c3ccccc3 | 0.103439 |
Nc1cc(nc2ccc(Nc3cc(nc(N)n3)c4cccc(Cl)c4)cc12)c5ccc(F)cc5 | 0.269745 |
Nc1nc(N)c2cc(Br)ccc2n1 | -0.328956 |
COc1ccc(cc1C(=O)NCc2cccnc2)C(=O)NCc3cccnc3 | -0.786297 |
COc1cc(C)c(c(C)c1)S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(C)CC3 | -1.559619 |