Datasets:
smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCCC4 | 0.934968 |
CC1CC(CN)CC(CO)C1 | -2.973218 |
CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@@H]12 | -2.44104 |
CN1CCC(CC1)n2cc(c(C)n2)c3cnc(N)c(c3)c4oc5ccccc5n4 | 1.018121 |
CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN([C@H](Cc3ccccc3)C2)C(=O)C[C@H](N)Cc4ccc(F)c(F)c4)c1 | -0.096128 |
Oc1ncnc2onc(c3ccc(F)cc3)c12 | -0.170966 |
Oc1ncnc2scc(c3ccsc3)c12 | 0.061862 |
OC(=O)c1ccccc1CN2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.253114 |
CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1 | -0.229173 |
OCCNC(=O)COc1ccc(OCCNCC(O)COc2ccccc2)cc1 | -1.459836 |
Cn1ccc2c(cccc12)c3nc(CS(=O)(=O)C)cc(n3)N4CCOCC4 | -0.14602 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccccc4 | -0.30401 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3[nH]c(N)nc13 | 0.868445 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)N)C(=O)C(F)(F)F | -0.935972 |
Cc1ccsc1CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3 | -0.85282 |
CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O | -2.058536 |
O[C@H](CNC(=O)C1=CNC(=O)C=C1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 0.444366 |
Fc1ccc(cc1F)C(=O)Nc2ccc(Cl)nc2 | 0.943283 |
OC(=O)[C@H](Cc1cccc(F)c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.41942 |
CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34 | -0.836189 |
NC(=O)Cc1ccccc1 | -1.559619 |
CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(cc2)c3ocnc3)c4ccccc4 | -1.143855 |
COc1cc(ccc1Cc2cn(C)c3ccc(cc23)C(=O)NCCc4ccccc4)C(=O)NS(=O)(=O)c5ccccc5C | 0.27806 |
CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 | -1.767501 |
O=C(N[C@H]1CN2CCC1CC2)c3ccc(s3)c4ccccc4 | -0.229173 |
NC1(CCC1)c2ccc(cc2)c3c(ccn4ccnc34)c5ccccc5 | -0.14602 |
Oc1ccc(CCc2ccc(O)cc2)cc1 | 0.934968 |
CN1CCN(CC1)c2ccc(Nc3ncc(C)c(Nc4cccc(c4)S(=O)(=O)NC(C)(C)C)n3)cc2 | 0.552464 |
Cc1nc(NC(=N)N)nc2ccccc12 | -2.216527 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cocc5)ccc4C | 0.211537 |
CN1CCN(CC1)C(=O)c2cc3cc(F)ccc3[nH]2 | -0.170966 |
CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC | 1.15948 |
OC(=O)COc1ccc(Cl)cc1CN2CCN(CC2)S(=O)(=O)c3ccc(F)cc3 | -0.985864 |
Fc1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1 | -1.567934 |
CN1CCN(CC1)c2ccc(Nc3ccnc4ccccc34)cc2 | -0.72809 |
FC(F)(F)c1cccc(c1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 0.635617 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc4ccccc34)c2C(=O)N5CC[C@@H](O)C5 | -0.694829 |
CCN(C1CCN(CC[C@H](N2CCN(CC2)S(=O)(=O)C(F)(F)F)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.569095 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(N3CCN(CC3)c4cnccn4)c(F)c2 | -0.5701 |
Nc1[nH]nc2cccc(Cl)c12 | -0.212542 |
C[C@H](O)C(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | -0.021291 |
FC(F)(F)c1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)N3CCN(CC3)c4ccncc4Cl | 1.134535 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(CCc3ccccc3F)C2 | 0.27806 |
CC(N1NC(=O)C2=C(C1=O)C(=O)c3ccc(Cl)cc3N2)c4oc5ccccc5c4 | -0.062867 |
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-] | 1.068012 |
COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1 | 0.519203 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3cccc4ncccc34)c2C(=O)N5CC[C@@H](O)C5 | -0.162651 |
CC(C)COc1cccc(c1)C(=O)Nc2ccc(C)c(c2)C(=O)Nc3cccnc3 | 0.527518 |
O=C(NCC12CC3CC(CC(C3)C1)C2)c4ccccc4 | 1.691659 |
C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(n1)N3CCOCC3)c4ccc(F)cn4 | 1.059697 |
Cc1sc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | 0.311321 |
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4ccccn34)cc1 | -0.229173 |
CC(C)CN1C(=O)N(C)C(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc12 | 1.558614 |
Cc1cnc([nH]1)c2cc(NC(=O)c3ccc(nc3C)C(F)(F)F)ccc2Cl | 0.934968 |
CCN(C1CCN(CC[C@H](c2ccc(cc2)S(=O)(=O)C)c3cc(F)cc(Cl)c3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.444366 |
COc1ccc(cc1)C2=COc3cc(OC)cc(OC)c3C2=O | 0.727085 |
Oc1nc(nc2ccccc12)c3ccccc3 | 0.236483 |
C(Cc1nc2ccccc2[nH]1)c3nc4ccccc4[nH]3 | 0.934968 |
CC(C)NC[C@@H](O)COc1cccc2ccccc12 | -0.86945 |
NC1(CCC1)c2ccc(cc2)c3c(ccc4ccnn34)c5ccccc5 | 0.602356 |
Nc1nnc(s1)c2ccccc2 | -0.312326 |
CC(=O)Nc1ccc2c(c1)c(cn2C)c3cc(NC4CC4)n5ncc(C#N)c5n3 | 0.635617 |
O=C1CCOc2cc(COc3ccccc3)ccc12 | 0.685509 |
COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC | 0.194907 |
FC(F)Oc1ccc(cc1OCC2CC2)C(=O)Nc3c(Cl)cncc3Cl | 1.475461 |
CC(C)(C(=O)Nc1oc(nn1)C(=O)Nc2ccc(cc2)N3CCOCC3)c4ccc(Cl)cc4 | 0.652248 |
CC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(Cl)cc5Cl)cc2 | 1.267579 |
COCCNc1nc(NCc2ccccc2F)c3sccc3n1 | 1.018121 |
Oc1c2C(=O)NNC(=O)c2nc3cc(Cl)cc(Cl)c13 | -1.069017 |
CC(=N)NCc1ccccc1 | -2.041906 |
N#Cc1cccc(c1)c2onc(n2)c3ccccn3 | 0.020286 |
OCC(=O)N1CCC(CC1)c2[nH]nc(c3ccc(Cl)cc3F)c2c4ccncn4 | -0.320641 |
Cc1cn(C[C@H]2CN(C(=O)O2)c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)nn1 | -0.769667 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1NCCN4CCOCC4 | 0.41942 |
O=C(Nc1cccc2cccnc12)c3ccc(cc3)N4C(=O)[C@@H]5[C@H]6C[C@H](C=C6)[C@@H]5C4=O | 0.918337 |
CCCc1c(cnn1c2ccccc2)C(=O)Nc3cc(C)on3 | 1.267579 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(Cl)cc4 | 1.101273 |
N(c1ccccc1)c2ccccc2 | 0.851815 |
OC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccccc3)n2)cc1 | -0.437055 |
Nc1ccc(cc1)S(=O)(=O)N2CCCC2 | -0.994179 |
C[C@@H](NC1=CC(=O)CNC1)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | 0.261429 |
CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12 | -1.892231 |
O=S(=O)(Cc1cc(nc(n1)c2ccccn2)N3CCOCC3)c4ccccc4 | -0.694829 |
CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2cccc(OC)c2)C1)C(C)(C)C | -0.58673 |
O[C@@H](CNCCc1ccc(CNCCc2ccccc2F)cc1)c3ccc(O)c4NC(=O)Sc34 | -0.72809 |
Clc1ccc2C(=C3CCNCC3)c4ncccc4CCc2c1 | -0.578415 |
C[C@@H](NC(=O)C)c1ccc(Nc2ncc3cc(c(C)cc3n2)c4ccncc4)cc1 | 1.059697 |
N[C@@H](Cc1ccc(F)cc1)C(=O)O | -2.690498 |
CC(=O)Nc1ccc2c(c1)c(Sc3ccc(Cl)cc3)c(C)n2CC(=O)O | -1.642772 |
COc1ccc(CNC(=O)Nc2ncc(s2)[N+](=O)[O-])cc1 | 0.602356 |
Cc1cc(C(=O)CN2C=C(C=CC2=O)C(F)(F)F)c(C)n1Cc3ccccc3 | 1.068012 |
NC1(CCC1)c2ccc(cc2)c3ncc4ccccc4c3c5ccccc5 | 1.184426 |
OC(=O)c1cccc(c1)C(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | -0.786297 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)N[C@@H](CCN4CCCCC4)c5ccc(Cl)cc5 | 0.186592 |
CC(C)Oc1cccc(CC(=O)N2CCC[C@@](CC[N+]34CCC(CC3)(CC4)c5ccccc5)(C2)c6ccc(Cl)c(Cl)c6)c1 | -0.786297 |
CCNc1nc(Nc2ccccc2)nc(n1)C#N | 0.776977 |
CN(C(=O)C)c1ccccc1 | -0.894396 |
COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC | 0.976544 |
CC(C)NCC(O)COc1ccccc1CC=C | -0.985864 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3c[nH]c4ncccc34)c2C(=O)N5CC[C@@H](O)C5 | -0.387163 |
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