smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
COc1ccc(cc1)c2nc3CCCn3c2Br | 0.934968 |
CCOC(=O)c1ccc(OCCC2CCN(CC2)c3ccc(C)nn3)cc1 | 1.86628 |
COCCN(C)Cc1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.394474 |
Cc1nc2ccc(NC(=O)CCNC(=O)N)cc2s1 | -1.060702 |
Clc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)C3CC3 | 0.452681 |
CC(C)CN1C(=O)N(C)C(=O)c2c1nn(Cc3cccc4ccccc34)c2c5cncn5C | 1.600191 |
COc1ccc(CN2CCc3c(C2)[nH]c4ccccc34)cc1OC | 0.768662 |
CS(=O)(=O)n1c2ccccc2c3cc(NC(=O)N4CCOCC4)ccc13 | 0.43605 |
COc1ccc(cc1)N2Sc3ccccc3C2=O | 0.70214 |
NC(=O)N(c1ccc(C(=O)N)c(n1)c2ccc(F)cc2F)c3c(F)cccc3F | -0.478632 |
NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F | 0.269745 |
CC(=O)c1ccc(nc1)N2CCN(CC2)S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C | 0.028601 |
CC1CN(CCN1Cc2cc(Cl)ccc2OCC(=O)O)S(=O)(=O)c3ccccc3 | -1.235323 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2ccccc12)c3cccs3)c4ccccc4 | 1.151165 |
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl | -0.58673 |
CN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6oc(cc6)S(=O)(=O)C)c3C1=O | 0.444366 |
CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1 | -1.526358 |
CCN1CCN(CC1)C(=O)c2cc3cc(Cl)ccc3[nH]2 | 0.801923 |
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]4CCCN(C)C4 | 0.727085 |
O=C(CSc1ccccc1)N2CCN(CC2)C(=O)c3occc3 | -0.478632 |
CC(C)CNCc1ccc(cc1)c2ccccc2S(=O)(=O)N3CCCC3 | -0.229173 |
CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2O[C@H](C)C(=O)O)C(F)(F)F | -2.141689 |
CNCC[C@@H](Oc1ccccc1C)c2ccccc2 | -0.811243 |
O=C(Oc1ccccc1)N2CCOCC2 | -0.72809 |
N[C@H]1CCN(C1)c2c(Cl)cccc2\C=C\3/SC(=O)NC3=O | -0.237488 |
NC1(CCC1)c2ccc(cc2)c3ncc4cccn4c3c5ccccc5 | 0.269745 |
CN(C)c1cccc(c1)C(=O)Nc2ccc(C)c(NC(=O)c3ccc(O)cc3)c2 | 0.394474 |
Nc1ccccc1NC(=O)c2ccc(cc2)C3CCN(Cc4ccc(cc4)C(=O)NC5CC5)CC3 | 0.111754 |
CC1(CC1)c2nc(ncc2C(=O)N[C@@H]3C4CC5CC3C[C@@](O)(C5)C4)N6CCOCC6 | -0.14602 |
CNc1nc2ccccc2n1Cc3sc4N(CC(C)C)C(=O)N(C)C(=O)c4c3C(=O)N5CC[C@@H](O)C5 | -0.470316 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2Cl)n[nH]1 | 0.56078 |
C[C@@H](NC1=CC(=O)CC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | 0.851815 |
C(Oc1ccccc1)C2CNCCO2 | -1.642772 |
C[C@@H]1CN([C@@H](CO1)c2ccccc2)c3ccc4OCC(=O)Nc4n3 | 0.477627 |
FC(F)(F)c1cccc(c1)S(=O)(=O)NCC(N2CCCCCC2)c3ccccc3 | 0.785292 |
O=C1C=C(Oc2c1cccc2c3cccc4c5CCCCc5sc34)N6CCOCC6 | 1.600191 |
O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4)CC(=O)O | -1.052386 |
CCCCN1Cc2c(O)n3nc(cc3nc2C1=O)c4occc4 | -1.143855 |
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N | 0.186592 |
CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 | 1.226003 |
C(Sc1nc2cccnc2[nH]1)c3ccccc3 | 0.868445 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4C | -0.320641 |
CCCc1c(O)c(ccc1OCc2ccc(cc2)C(=O)O)C(=O)C | -0.062867 |
CN(C)CCCn1c2CCCCCCc2c3ccccc13 | 0.652248 |
Nc1cc(nc2ccccc12)c3ccccc3 | 0.020286 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(CC(=O)N)CC4 | 0.768662 |
Cc1cccc(NS(=O)(=O)c2cccc3nonc23)c1 | 0.685509 |
Cc1cc(CN2CCc3ccccc3C2C(=O)Nc4ccc(Cl)cc4Cl)ccc1OCC(=O)O | 0.377843 |
CN(C)c1nc(nc(n1)N(C)C)N(C)C | 0.219853 |
CN1CCN(CC1)C(=O)c2cc3ccccc3n2C | -0.387163 |
Clc1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C3)C4CC4)CC2)c1 | 0.469311 |
O=S(=O)(Nc1ccc(cc1)S(=O)(=O)Nc2nccs2)c3ccc4OCCOc4c3 | -0.170966 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3)c2cc1OC | 0.535834 |
CN(c1ccnc(Nc2cccc(c2)S(=O)(=O)C)n1)c3cccc4[nH]ncc34 | 0.86013 |
COc1ccc(Oc2cccc(CN3CCCC(C3)N4C=C(C)C(=O)NC4=O)c2)cc1 | 0.826869 |
CC(C)(C)OC(=O)N1CCN(CC1)c2ccc(OCc3ccc(cc3)S(=O)(=O)C)nc2 | 0.768662 |
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)Cc4ccccc4 | -0.985864 |
Cc1cc(C)nc(SCC(=O)N)n1 | -1.617826 |
CCCCOc1nc(N)c2NC(=O)N(Cc3cccc(CC(=O)O)c3)c2n1 | -1.692664 |
COc1cc2ncc(C(=O)N)c(Nc3ccccc3Cl)c2cc1OC | 0.594041 |
C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N | 1.109589 |
CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCOCC4)n1)c5cccc6[nH]ncc56 | 0.876761 |
CC(C)[C@H](NC(=O)C[C@H](NC(=O)\C=C\c1ccccc1)c2ccccc2)C(=O)[C@H]3[C@H](C)C(=O)NC3=O | -0.220858 |
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23 | -0.644937 |
Nc1nc(Nc2ccc(F)c(Cl)c2)c3nc[nH]c3n1 | 0.477627 |
COc1cc(\C=C/2\SC(=O)NC2=O)cc(OC)c1O | -1.193746 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC=O)C(=O)C(F)(F)F | -0.279065 |
C[C@H](NC(=O)c1c(C)nn(CC(F)(F)F)c1NS(=O)(=O)c2ccc(C)cc2)C(C)(C)C | -1.035756 |
O[C@@H](CNCCCOCCOCCc1cccc2ccccc12)c3ccc(O)c4NC(=O)Sc34 | 0.086808 |
COc1cc2ncnc(N3CC[C@H](C3)Oc4cnc5ccccc5n4)c2cc1OC | 1.550299 |
OC(CCN1CCCCC1)(C2CCCCC2)c3ccccc3 | 0.41942 |
NC(=O)c1sc(cc1N)c2ccccc2 | 0.128385 |
COc1cc(ccc1Cc2cn(C)c3ccc(NC(=O)CC4CCCC4)cc23)C(=O)O | -0.14602 |
Fc1cccc(Nc2oc(nn2)C(=O)Nc3ccc(nc3)N4CCOCC4)c1 | 0.851815 |
O[C@@H]1CNC[C@H]1N2C=Cc3c(NC(=O)Cc4ccc(F)c(c4)C(F)(F)F)cccc3C2=O | -0.703144 |
Nc1nccc(n1)n2ccc3ccccc23 | 0.444366 |
Clc1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 1.226003 |
COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN5CCC(CO)CC5 | -0.054552 |
COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3NC(=O)Sc23)c1 | -1.800762 |
Oc1ccc(cc1)N2C(=O)c3ccc(O)cc3C2=O | -0.312326 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=Cc13)C#N | 0.951598 |
Cc1cc(O)nc(n1)n2nc(C)c(Oc3ccccc3O)c2C | -0.644937 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3nc(N)sc13 | 1.683344 |
CN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 0.352897 |
Cc1cc(ccn1)c2ccc(cc2)c3nc4ccncc4c(O)c3C#N | -0.478632 |
Nc1c(nc(nc1N2CCOCC2)C#N)N3CCCCC3 | 0.444366 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)S(=O)(=O)NC(=O)c4ccccc4)cc1Cl | -0.029606 |
NS(=O)(=O)c1ccc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc1 | 0.43605 |
COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN4CCOCC4 | 1.018121 |
CC1=CN(C2CCCN(Cc3cccc(Oc4ccccc4)c3)C2)C(=O)NC1=O | 0.71877 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N4CC[C@@H](C4)N(C)C)ncc2F | -0.012975 |
CN([C@@H]1CCN(Cc2nc3ccccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -0.062867 |
Oc1ccc(CCNCCCS(=O)(=O)NCCSCCc2ccccc2)c3sc(O)nc13 | -0.337272 |
CC(=O)Nc1ccc2cnn(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1 | 1.051382 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4cscn4 | -1.792447 |
CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C | -1.384998 |
C[C@H]([C@H](O)c1ccc(O)cc1)N2CCC(O)(CC2)c3ccccc3 | -1.052386 |
O=C(Nc1cccc(c1)c2nnn[nH]2)c3cccc4[nH]cnc34 | -1.850654 |
COc1ccc(NC(=O)c2oc(Nc3ccccc3F)nn2)cn1 | 0.851815 |
CCOc1ccc2C=CC(=O)Oc2c1 | 0.020286 |
Subsets and Splits