smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
---|---|
CNCC[C@@H](Oc1cc(OC)ccc1C#N)c2ccccc2 | -1.085648 |
CN(C)CCCOc1nn(Cc2ccccc2)c3ccccc13 | 0.186592 |
Cc1ccccc1S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.387163 |
NC(=O)C([C@@H]1CCN(CCc2ccc3OCCc3c2)C1)(c4ccccc4)c5ccccc5 | 0.510888 |
Nc1ccc(Cl)c(c1)c2oc3cccnc3n2 | -0.170966 |
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | 0.527518 |
OCC(CO)N1C=Cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2C1=O | 0.369528 |
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1 | 0.660563 |
CCO\N=C(\C1CCN(CC1)C2(C)CCN(CC2)C(=O)c3c(C)cc[n+]([O-])c3C)/c4ccc(Br)cc4 | -0.029606 |
C[C@@H](COCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)c3ccccc3 | 0.120069 |
CC(NCC(O)c1ccc(cc1)[N+](=O)[O-])C23CC4CC(CC(C4)C2)C3 | 1.126219 |
CC(C)(C)OC(=O)N1CCC(CC1)OCc2onc(n2)c3ccncc3 | 0.685509 |
COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(cn4)N(C)C)c3)c2cc1OC | 0.15333 |
Clc1ccc2[nH]ccc2c1 | 0.918337 |
C[C@H](CO)Nc1nc(SCc2csc(C)n2)nc3NC(=O)Sc13 | -0.370533 |
NC1(CCC1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccccc5 | -0.561784 |
COc1cc(OC)cc(c1)c2cc3cnc(N)nc3nc2N | -0.029606 |
COc1ccc(cc1)C2=CC(=O)c3ccccc3N2 | 0.444366 |
O=S(=O)(C1CCNCC1)C2(CC2)c3cc(nc(n3)c4cccc5[nH]ccc45)N6CCOCC6 | -0.894396 |
COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c1c2ccc(F)cc2)C(C)C | -0.378848 |
Nc1nonc1\C(=N\O)\Nc2ccc(F)c(Cl)c2 | 0.43605 |
NC(=N)Nc1ccc(cc1)C(=O)Oc2ccc(cc2)[N+](=O)[O-] | -1.393313 |
COc1nc(Br)cnc1NS(=O)(=O)c2cccc3c(cccc23)N(C)C | -0.229173 |
C(CN1CCCCC1)C2CCc3cc(OCc4ccc(cc4)c5ccccc5)ccc3C2 | 0.934968 |
O=S(=O)(NCCNc1ncccn1)c2cccc3cnccc23 | -1.301845 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccccc4)c3)C(=O)NC1=O | -0.5701 |
Clc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | 1.558614 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)N | 0.934968 |
COc1ccc(cc1)c2nc(N)s[n+]2c3ccccc3 | 0.011971 |
C[C@H]1COCCN1c2cc(nc(n2)c3cccc4[nH]ccc34)C5(CC5)S(=O)(=O)C | 0.519203 |
OC[C@H]1C[C@H]([C@H](O)[C@@H]1O)n2nnc3c(N[C@@H]4C[C@H]4c5ccc(F)c(F)c5)nc(SCCC(F)(F)F)nc23 | 1.508723 |
Cc1ccc(NC(=O)CCC2CCCCC2)cc1NC(=O)c3ccc(O)cc3 | 1.625137 |
Clc1ccc(cc1)C(N2CCNCC2)c3ccccc3 | -0.195912 |
Cc1sc(nc1C(F)(F)F)N2CCN(CC2)C(=O)[C@@H]3CCCC[C@H]3C(=O)NC4(CC4)C#N | 0.57741 |
CC(C)NC(=O)c1cc2c(c(cnc2[nH]1)c3cncc(c3)C(=O)O)n4ccc(n4)C(F)(F)F | -2.324626 |
Fc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3 | 0.602356 |
CNC(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1F | 0.643933 |
O=S(=O)(Nc1nc(nn1Cc2ccccc2)c3ccccc3)c4ccccc4 | -0.769667 |
Cc1ccc2c(c1)c([S+]([O-])c3ccc(Cl)cc3)c(C)n2CC(=O)O | -1.767501 |
C[C@H](Nc1ncc(F)c(Nc2cc([nH]n2)C3CC3)n1)c4ccc(F)cn4 | 0.801923 |
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O | 0.269745 |
NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c(F)c1 | -0.062867 |
Fc1ccc(CN2CCN(CC2)[C@H](c3ccc(cc3)C(=O)N4CCC4)c5cccc(NC(=O)C6CC6)c5)cc1 | 1.167796 |
CCCSc1ncccc1C(=O)N(C)[C@H]2[C@@H]3CC4C[C@H]2C[C@@](O)(C4)C3 | 0.253114 |
[O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4 | 0.934968 |
CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O | -2.183266 |
C(=C\c1nn[nH]n1)/c2ccccc2 | -2.141689 |
O[C@@H](CNCCc1cccc(CNCCCc2ccccc2)c1)c3ccc(O)c4NC(=O)Sc34 | -0.886081 |
C[C@@H]1CN(CCN1c2ncc(OCc3ccncc3C#N)cn2)c4ncc(F)cn4 | 1.018121 |
CNC1CCN(C1)c2ccc(NC(=O)c3ccc(cc3)c4ccccc4)cn2 | 0.145015 |
Nc1ccnc(n1)c2cccnc2 | -1.443205 |
COc1ccnc(CCc2nc3cccnc3[nH]2)c1 | -0.403794 |
O=C(Nc1ccccn1)c2ccc3[nH]c(nc3c2)c4ccc(NC(=O)C56CC7CC(CC(C7)C5)C6)cc4 | 1.716605 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(C(=O)N(C)C)c(F)c3)n2 | 0.469311 |
CN(c1ccnc(Nc2cc(nc(c2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 1.051382 |
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ncc(F)cn3 | -0.212542 |
CN(C)CCOC(C)(c1ccccc1)c2ccccn2 | -1.975384 |
Cc1ccc(cc1)c2nnc(N3CCN(CC3)C(=O)c4occc4)c5ccccc25 | 1.334102 |
OC(=O)[C@H](Cc1ccccc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.269745 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3cc(C)ccc3F)n2)cc1 | -0.062867 |
CN1C(=O)N(C)c2[nH]c(nc2C1=O)c3cccnc3 | -1.227008 |
CN(C)C(=O)Nc1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1 | -0.894396 |
Cc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 0.677194 |
Oc1ccccc1NC(=O)c2cc(ccc2Cl)[N+](=O)[O-] | 0.261429 |
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OC | 0.768662 |
COc1cc(OC)c(cc1NC(=O)\C=C\C(=O)O)S(=O)(=O)N2c3ccccc3Oc4ccccc24 | -2.399463 |
COc1cc(ccc1Cn2ccc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)O | -0.062867 |
N(c1cccnc1)c2ncnc3ccccc23 | -0.503577 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCCCC3)c(C)nn2c4ccccc4 | -0.412109 |
CNc1c(Br)cnc2[nH]c(nc12)c3ccc(OCCN4CCN(C)CC4)cc3 | 0.610671 |
NC(=O)C1=CN(Cc2ccc(F)c(F)c2)C(=O)C=C1 | -0.669883 |
Nc1nc(cs1)c2ccc(Cl)cc2 | 0.943283 |
CC(C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3nccs3 | 1.192742 |
Fc1ccc(cc1)[C@@H]2CCNC[C@H]2COc3ccc4OCOc4c3 | -0.328956 |
COc1cc(Nc2nc3c(cc2F)ncn3[C@@H](CO)c4ccc(F)cn4)n[nH]1 | 0.003655 |
O=C(Nc1cccc2cccnc12)[C@@H]3CC[C@H](CC3)N4C(=O)[C@@H]5[C@@H]6CC[C@@H](C6)[C@@H]5C4=O | 1.467146 |
Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 | 0.095123 |
CC(N1C(=O)c2ccccc2C1=O)C(=O)N3CCc4ccccc4C3 | 0.244799 |
Cc1cccc(n1)c2nn3CCCc3c2c4ccnc5ccc(cc45)C(=O)N | -0.387163 |
COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2)c1 | -1.052386 |
Oc1ccc2OC(=O)C(=Cc2c1)c3ccccc3 | 0.785292 |
Cc1ccc(COC(=O)N2CC[C@H](CNc3ncccn3)[C@H](F)C2)cc1 | 0.86013 |
CSc1ccc(OCc2ccccc2)c(c1)C(=O)Nc3ccc(cn3)C(=O)O | -0.478632 |
Oc1ncc(NCc2ccccc2)c(O)n1 | -1.127224 |
Clc1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1 | -0.703144 |
FC1(F)Oc2ccc(\C=C\3/SC(=O)NC3=O)cc2O1 | 0.519203 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3Cc4cccnc4C3)c(F)c2 | 0.585726 |
OC(=O)COc1ccc(cc1c2ccccc2)c3nccs3 | -1.942122 |
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N4CCC[C@H]4C#N | -2.208212 |
COc1cc(OC2CCN(C)CC2)c3c(Nc4c(Cl)ccc5OCOc45)ncnc3c1 | 0.668878 |
CNc1nc2nc(SCc3cccc(F)c3F)nc(N[C@H](C)CO)c2s1 | 1.267579 |
C[C@@H](Oc1cccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c12)C(=O)N(C)CCO | 1.392309 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)S(=O)(=O)c3ccc(Cl)cc3 | -1.759186 |
CCn1c2ccccc2c3cc(NC(=O)C(C)C)ccc13 | 1.683344 |
CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N | -0.927657 |
COc1ccccc1CNc2cc(C)ccn2 | 0.918337 |
O=C(Nc1ccncc1)c2cccc3ccccc23 | 0.768662 |
Oc1ccc(CCNCCS(=O)(=O)CCCOCCc2nccc3ccccc23)c4sc(O)nc14 | 0.145015 |
CC1(COc2cc(ccc2NC(=O)CN3CCOCC3)c4cccc5C(=O)C=C(Oc45)N6CCOCC6)COC1 | 0.020286 |
COc1ccc2N=CC(=O)N(CCN3CC[C@@H](NCc4cc5OCCOc5cn4)[C@@H](O)C3)c2c1 | -1.160485 |