smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCCSc1nc(N[C@@H]2C[C@H]2c3ccccc3)c4nnn([C@@H]5C[C@@H]([C@@H](O)[C@H]5O)C(=O)N)c4n1 | -0.104443 |
OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 | 1.350732 |
CN1CCCC(CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1 | -0.162651 |
Cn1cnc(c2ccccc2)c1C#Cc3ccnc(N)n3 | 0.635617 |
Cc1cnc(Oc2ccc(cc2)n3ccnc3)nc1Oc4ccc5OCOc5c4 | 1.151165 |
COCCS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc(C)n3C(C)C)cc1 | 0.319636 |
c1ccc2[nH]c(nc2c1)c3cscn3 | 0.145015 |
CN(C)CCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | 0.43605 |
COC[C@@H](O)CN1C(=O)C=NN(C1=O)c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3 | -0.611676 |
Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 | 1.28421 |
CC1(C)Oc2ncnc(N)c2N=C1c3ccc(cc3)[C@@H]4CC[C@@H](CC(=O)O)CC4 | -0.71146 |
O=C1N2CCOC2=Nc3ccccc13 | -1.31016 |
O=C(N[C@@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4 | -0.337272 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4ccc(Cl)c(C)c4)c3)C(=O)NC1=O | 0.186592 |
COc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccc(F)cc3 | 0.618987 |
CN1C(=O)N(Cc2ccc(Br)cc2)c3ccccc13 | 0.527518 |
NC(=O)c1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2 | -1.57625 |
OC(=O)COc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | -0.154335 |
Clc1cccc(Cl)c1\C(=C\n2cncn2)\OC3CCCCCC3 | 1.600191 |
Cn1c(CN2CCN(CC2)c3ccccc3)nc4ccccc14 | 0.776977 |
COc1ccc(F)c(F)c1C(=O)c2cnc(NC3CCN(CC3)S(=O)(=O)C)nc2N | -0.079498 |
CS(=O)(=O)c1ccc(cc1Cl)[C@@H](C[C@H]2CCC(=O)C2)C(=O)Nc3cnccn3 | -0.653253 |
COc1c(N2CCNC(C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O | -2.490932 |
COc1cc(ccc1OC[C@H](OP(=O)(O)O)C2CC2)N3C=Nc4cc(sc4C3=O)c5ccc(Cl)cc5 | -1.842339 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccncc3)C(=O)C(F)(F)F | 0.036916 |
CC(C)N1CCN(Cc2cnc(c(Cl)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | -0.412109 |
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c3ccccc23 | 0.544149 |
O=C1CCOc2nc(COc3ccccc3)ccc12 | 0.103439 |
CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23 | 0.618987 |
COC(=O)c1ccc(CC(=O)N(C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | 1.517038 |
Oc1ccc2nc(sc2c1)c3ccccc3 | 1.508723 |
CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 | 0.752031 |
COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | -0.561784 |
CNC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3Cc4ccccc4)c1 | -0.204227 |
CN1C(=N)N(CC(=O)c2ccc(Cl)cc2)c3ccccc13 | -0.453686 |
Cc1cc(Oc2ccc3OCOc3c2)nc(Oc4ccc(cc4)n5ccnc5)n1 | 1.076328 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCCN(Cc3ccccc3)C2 | -0.046236 |
O=C1Nc2ccccc2C(=O)C=C1 | -0.960918 |
Fc1cnc(NC(=O)[C@H](CC2CCOCC2)c3ccc(cc3)S(=O)(=O)C4CC4)s1 | 0.843499 |
CNC1=Nc2ncccc2C(=NC1c3cccs3)c4cccs4 | 0.377843 |
Cc1ccc(F)cc1S(=O)(=O)N[C@@H]2CCN(Cc3ccc(cc3)c4ccccc4)C2 | 1.517038 |
COc1ccc(C)c(NC(=O)CC23CC4CC(CC(C4)C2)C3)c1 | 1.483777 |
COc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(F)cc3 | 0.618987 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3snc(C)c3C(=O)N2Cc4ccccc4 | -0.470316 |
CN1C(=O)C(=Cc2cnc(NC3CCOCC3)nc12)Oc4ccc(F)cc4F | 0.485942 |
Cc1ccc(Oc2ccc(cc2)C(=O)NCc3ccncc3)cc1 | 1.226003 |
CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2 | -1.160485 |
COc1ccc(OC)c(c1)c2c(F)ccc3c(N)c(nnc23)C(=O)NC(C)C | 1.325786 |
COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3NC(=O)COc23)cc1 | -1.15217 |
OC(=O)c1cc(nc2ccc(F)cc12)c3ccncc3 | -2.474301 |
CN1CCN(CC1)C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N | -1.892231 |
Cc1oc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1C | -0.977549 |
Cc1cc(C)c2c(N)c(sc2n1)C(=O)NCc3ccccc3 | 1.026436 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccn4)c1 | -0.328956 |
Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C | 1.924487 |
C[C@@H](NC(=O)C1CCNCC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | -1.476466 |
C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5 | 1.226003 |
O=C(NC1CC1)Nc2c[nH]nc2c3nc4cc(CN5CCOCC5)ccc4[nH]3 | 0.103439 |
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3 | -1.401629 |
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)C=C3C(F)(F)F)CC2)c1Cl | 0.801923 |
CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c3ccccc3)C(=O)O)cc1)c4oc5ccccc5n4 | 0.244799 |
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c3ccc(cc3)S(=O)(=O)C | -2.174951 |
Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cocc4)C3=O | -1.31016 |
CC(C)N(C(C)C)c1nnc(N)s1 | -0.5701 |
CC(C)C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | 1.683344 |
CS(=O)(=O)N1CCOc2cc(COc3ccccc3)cnc12 | 0.186592 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)OCc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F | -1.110593 |
C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NC[C@H](O)c5ccc(O)c(CO)c5 | 0.186592 |
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | -0.204227 |
CC1(C)N=C(N)N=C(N)N1c2ccc(Oc3ccc(Cl)cc3)c(Cl)c2 | -1.15217 |
CN1CCCC1c2cccnc2 | -1.393313 |
CN1CCN(CC1)c2ccc3ncc(C(=O)N)c(Nc4ccc(Cl)cc4Cl)c3c2 | 0.876761 |
O[C@@H](CNCCc1cccc(CNCc2ccccc2Cl)c1)c3ccc(O)c4NC(=O)Sc34 | -0.270749 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OCC4CCC(F)(F)CC4)nc23 | -0.378848 |
CN(C)CCCNC(=O)c1nc(Cl)c(N)nc1N | -2.640607 |
CN1C(=O)c2c(onc2c3ccccc3)C=C1c4ccncc4 | 0.361213 |
COc1ccc2nc(N[C@H]3CCC[C@@H](C3)NCc4ccsc4)cc(C)c2c1 | 0.194907 |
CCOC(=O)c1ccc(OCCC2(CCN(CC2)c3ccc(C)nn3)C#N)cc1 | 1.134535 |
NCCc1ccc(O)c2nc(O)sc12 | -1.534673 |
Cc1ccc2c(c1)c(c(C)n2CC(=O)O)c3ccnc4c(cccc34)C(F)(F)F | -0.753036 |
Oc1ccc(CCNCCNS(=O)(=O)CCOCCCc2ccccc2)c3sc(O)nc13 | 0.036916 |
OC(=O)C1CCN(CC1)c2ncccc2c3ccc(Cl)c(c3)C(=O)NCC4CCCCCC4 | 0.29469 |
O=C(COCc1ccccc1)Nc2ccc3c(c2)C(=O)C(=O)c4ccccc34 | 0.86013 |
Cc1ccc(OC(=O)N2CCN3CCC2CC3)cc1 | -0.960918 |
COc1ccc(cc1F)c2cc(nn2c3ccc(cc3)S(=O)(=O)N)C(F)F | 0.519203 |
C(Nc1ncnc2ccccc12)c3ccccc3 | 0.86013 |
Fc1cc(c(F)cc1Oc2ccc(Cl)cc2c3ccnn3C4CNC4)S(=O)(=O)Nc5ncns5 | -0.977549 |
CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | 0.045232 |
CCN1CCN(CC(=O)Nc2ccc(c3cccc4C(=O)C=C(Oc34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 0.727085 |
COc1ccccc1CNCc2ccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)cc2 | -1.684348 |
COc1ccc(CN2C(=O)NC3=C(C=C(N(CC(=O)NC(C(C)C)C(=O)C(F)(F)F)C3=O)c4ccccc4)C2=O)cc1 | 0.627302 |
Cc1ccc(F)c(Nc2ccnc(Nc3ccc(cc3)S(=O)(=O)N)n2)c1 | 0.768662 |
CCN1N(C2CCCC2)c3nc(Nc4ccc(cc4OC)C(=O)NC5CCN(C)CC5)ncc3N(C)C1=O | 0.477627 |
Nc1nc(N)nc(n1)c2cccc(c2)C(F)(F)F | 0.186592 |
CS(=O)(=O)c1ccc(CC(=O)N(CC=C)C2CCN(CCC(c3ccccc3)c4ccccc4)CC2)cc1 | 0.768662 |
Clc1ccc(Cl)c(c1)S(=O)(=O)Nc2nc(cs2)c3sccc3Cl | -0.054552 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(Cl)ccc4[nH]3 | -0.320641 |
CC(=O)Nc1nc(cs1)c2cccs2 | 0.494257 |
CCCCCC[C@H]1OC(=O)CNC(=O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C)[C@H](C)CC)[C@H](C)O | 0.851815 |
O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCN(Cc5ccc6OCOc6c5)CC4 | 0.269745 |