smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
Fc1cccc(c1F)c2cncc(CNCC3CC3)n2 | -0.295695 |
CC(C)(O)c1ccc(Nc2nc3ccc(cc3[nH]2)C#N)cc1 | 0.460996 |
COc1ccc(C=NN=Cc2ccc(OC)c(OC)c2)cc1OC | 1.00149 |
COc1ccccc1N2CCN(CC3=C(Br)C(=O)N(N3C)c4ccccc4)CC2 | 0.269745 |
N#Cc1cccc(c1)c2cccc(c2)c3nn[nH]n3 | -1.227008 |
NC(=O)Nc1sc(cc1C(=O)N)c2ccc(CNC3CCCC3)cc2 | -0.794613 |
OC1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56 | -0.237488 |
COc1cc2ncnc(Nc3cc(Cl)ccc3F)c2cc1OCCCN4CCOCC4 | 1.018121 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc(cs4)c5ccccc5 | 1.101273 |
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1 | -1.210377 |
CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCNCC4)ncc2C#N | -0.229173 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ccccc34)c2C(=O)N5CC[C@@H](O)C5 | 0.145015 |
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C | 0.785292 |
CO[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@@H]1NCc4cc5OCCOc5cn4 | -0.935972 |
COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3 | 0.045232 |
COc1cc2ncc(C(=O)N)c(Nc3cccc(Cl)c3)c2cc1OC | 1.101273 |
OC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1\C=C\3/CCN(C3=O)c4ccccc4 | -0.270749 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NC4CCN(C)CC4)n2 | -0.254119 |
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | 0.036916 |
COc1ccc2cc(ccc2c1)C(C)C(=O)O | -1.617826 |
CCCc1c(cnn1c2ccccc2)C(=O)Nc3ccc(F)cc3C | 1.42557 |
Cc1cc(Nc2ccnc(NCc3onc(c3)C4CC4)n2)n[nH]1 | 0.269745 |
CC(C)c1ccccc1Nc2nc(SCc3cccs3)n[nH]2 | 1.691659 |
Cc1ccn2c(NC(=O)c3ccccc3)c(nc2c1)c4cccs4 | 0.57741 |
OC[C@@H](O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)sc4[nH]3 | 0.910022 |
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4CCCC4)c(cnc3[nH]2)C(=O)N | 0.793608 |
CCOC(=O)N1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3c(cc(cc3C(C)C)C(C)C)C(C)C | -0.420424 |
CCn1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | -1.019125 |
C[C@]12CC[C@H]3[C@@H](CC(=C)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O | 0.668878 |
COc1cc(ccc1Nc2ncc(c(n2)c3cnc4ccccn34)C(F)(F)F)N5CCN(CC5)C(=O)C | 1.267579 |
COc1cc(F)ccc1c2cccc(CNC3CCCC3)c2 | 0.095123 |
C(=C\c1c(nc2sccn12)c3ccccc3)/c4ccncn4 | 1.018121 |
OC(=O)CN1C(=O)C(Cc2ccccc12)NC(=O)c3cc4sc(Cl)c(Cl)c4[nH]3 | -1.251953 |
CC(=O)Nc1nc(N)n(n1)c2ccccc2 | -1.975384 |
CN1CCc2c(NC(=O)Cc3ccccc3)c4ccccc4nc12 | 0.519203 |
OC(=O)CCc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1 | 0.244799 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccc(Cl)cc3)n2)cc1 | 0.352897 |
CC(=O)Nc1ccccc1C | -0.977549 |
Nc1nnc(CCSCCc2nnc(N)s2)s1 | -1.892231 |
Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nccs2 | -0.861135 |
Clc1ccc(C2CCN(CC2)C(=O)COCc3ccncc3)c(Cl)c1 | 0.377843 |
CCCC1=CC(=O)NC(=S)N1 | -1.227008 |
COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC | 0.361213 |
COc1cc(F)ccc1c2cncc(c2)C3CCCN3 | -0.894396 |
Cc1ccccc1N2C(=Nc3cccc(C)c3C2=O)Cn4cnc5c(N)ncnc45 | 0.352897 |
Clc1ccc(NCCNCC(=O)N2CCC[C@H]2C#N)nc1 | -0.985864 |
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3cccc(Cl)c3Cl)CC1 | 1.184426 |
Clc1cccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1Cl | 1.824704 |
CN1CCN(CC1)c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c5ccccc5)C(=O)O)cc3)c(C)s2 | 0.336267 |
CN1CCN(CC1)S(=O)(=O)c2ccc(c3cnc(N)c(n3)C(=O)Nc4cccnc4)c(c2)C(F)(F)F | 0.893391 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccc(Cl)c(Cl)c3 | 0.186592 |
COc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C | 1.350732 |
CCCSc1c(cnn1C)C(=O)NC2CCCCC2 | 0.677194 |
Cc1cc(C)cc(c1)c2[nH]c3ccc(cc3c2CCNCCCCc4ccncc4)C(C)(C)C(=O)N5C6CCC5CC6 | 1.766497 |
Cc1ccc(CCCOCCS(=O)(=O)CCCNCCc2ccc(O)c3nc(O)sc23)s1 | 0.194907 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4ccccc4 | -0.154335 |
OC(=O)COc1ccc(cc1c2cccc(c2)C#N)C(F)(F)F | -1.767501 |
COC[C@H](C)Oc1cc(Oc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | -1.019125 |
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccccn5 | -0.977549 |
CON(C)C(=O)c1c(Cn2c(C)nc(Cl)c2Cl)sc3N(CC(C)C)C(=O)N(C)C(=O)c13 | 0.045232 |
OC(=O)[C@H](Cc1ccc(Cl)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.569095 |
COc1ccc2ncc(C#N)c(CCN3CCC(CC3)NCc4cc5SCOc5cn4)c2c1 | 0.311321 |
Clc1ccc(cc1)C2CCN(CC2)C(=O)COCc3ccncc3 | 0.469311 |
CS(=O)(=O)c1ccccc1C(=O)NCC(O)CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2 | -0.802928 |
NC(=N)Nc1oc2ccccc2n1 | -0.220858 |
CC1=CC(=O)Oc2c(C)c3oc(C)cc3cc12 | 1.076328 |
C[C@@H]1NC(C)(C)CO[C@@]1(O)c2cccc(Cl)c2 | -0.403794 |
CCN1CCN(Cc2ccc(cc2)c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)CC1 | 1.492092 |
CCC[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2 | 0.078493 |
CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1 | -1.335106 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)NCCO)n2 | -0.071182 |
COc1ccc(cc1OC2CCCC2)[C@@]3(CC[C@H](CC3)C(=O)O)C#N | -1.177116 |
CC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccccc4 | -0.00466 |
Clc1ccc(NS(=O)(=O)c2ccc(Cl)s2)c(c1)C(=O)Nc3ccc(cc3)S(=O)(=O)N4CCOCC4 | 0.70214 |
OC1(CN2CCC1CC2)C#Cc3ccc(cc3)c4ccccc4 | 0.801923 |
CCc1cc(OCc2ccc(cc2)c3ccccc3c4nn[nH]n4)c5CCCCc5n1 | -0.395479 |
CCN(CC)C(=O)c1ccc(cc1)C(=C2CCNCC2)c3ccccc3OC | -0.977549 |
CNC(=O)c1cc(c2nc(cc(n2)C3(CC3)S(=O)(=O)C)N4CCOCC4)c5cc[nH]c5c1 | -0.395479 |
C[C@H](Nc1nc(Nc2ncc(C)s2)cc(n1)N3CCOCC3)c4ncc(F)cn4 | 0.41942 |
O=C1C=C(N=C2N1C=Cc3ccccc23)N4CCOCC4 | 0.502573 |
COc1cc(ccc1Nc2nccc(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 0.685509 |
CC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -1.626141 |
Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCCN5CCC(O)CC5)c34)cc2Cl)cn1 | 1.018121 |
Clc1ccc2nsnc2c1NC3=NCCN3 | -1.218692 |
COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)OC(C)OC(=O)OC(C)C | -0.395479 |
NCc1nc2ccccc2[nH]1 | -1.476466 |
CCN1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | -0.30401 |
Cc1ccc(CNC(=O)C2CCCN2S(=O)(=O)c3ccc(F)cc3)cc1 | 0.602356 |
OC(CN1CCOCC1)c2ccccc2 | -0.977549 |
Cc1c(Sc2ccc(Cl)cc2)c3c(Cl)nccc3n1CC(=O)O | -1.044071 |
c1ccc(cc1)c2[nH]nc3ccccc23 | 1.342417 |
Cc1oc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | -0.952603 |
Oc1c(I)cc(I)c2cccnc12 | 0.011971 |
CCCSc1ncccc1C(=O)N(C)[C@@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3 | 0.261429 |
Cc1cnccc1COc2cnc(nc2)N3CCN(CC3)C(=O)OC(C)(C)C | 1.350732 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C4(CCN(C)CC4)C(=O)N | -0.012975 |
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C | 1.367363 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2)C(F)(F)F | 0.502573 |
CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 | 0.427735 |
ONC(=O)Cc1ccc(Oc2ccccc2)cc1 | -0.121074 |