smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CC(C)(C)OC(=O)N1CCN(CC1)c2cnc(OCc3ccc(cc3)S(=O)(=O)C)cn2 | 1.018121 |
Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O | 1.350732 |
CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)S(=O)(=O)CCCN(C)C)n2 | -0.71146 |
NC(=O)N1c2ccccc2C=Cc3ccccc13 | -0.437055 |
Cc1nocc1C(=O)Nc2ccc(c(N)n2)c3ccccc3OC(F)(F)F | 1.267579 |
C[C@H](NC(=O)\C=C\c1ccccc1)c2cccc(c2)N3CCOCC3 | 0.885076 |
Cc1cc(OCCCS(=O)(=O)C)cc(C)c1c2cccc(COc3ccc4[C@H](CC(=O)O)COc4c3)c2 | 0.103439 |
Clc1ccc2OCOc2c1Nc3ncnc4cc(OCCCN5CCCC5)cc(OC6CCOCC6)c34 | 0.103439 |
Clc1ccc2ncccc2c1C(=O)NCC3CCCCC3 | 0.394474 |
CS(=O)(=O)C1(CC1)c2cc(nc(n2)c3cccc4[nH]ccc34)N5CCOCC5 | 0.020286 |
CC1=C(Cc2ccccc2)C(=O)n3nc(NCc4ccc(Cl)cc4)nc3N1 | 1.267579 |
CCC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -1.393313 |
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN5CCOCC5 | 1.101273 |
CCN(CC)c1ccc(cc1)c2nn3c(nnc3s2)c4[nH]nc5CCCc45 | 0.993175 |
C[C@H](CO)Nc1nc(SCc2occc2)nc3NC(=O)Sc13 | 0.028601 |
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2CCN(CC2)c3ccc(Cl)c(Cl)c3)CC1 | 0.810238 |
C[C@H](NC1=NC(=O)[C@@](C)(S1)C(F)(F)F)c2ccccc2F | 0.768662 |
[O-][N+](=O)c1ccc2NC(=O)CN=C(c3ccccc3Cl)c2c1 | 1.28421 |
CC(C)COc1ccc(cc1C#N)c2nc(C)c(s2)C(=O)O | -1.027441 |
CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@H]2CCCN(C2)C(=O)c3ccccc3 | -1.085648 |
Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23 | -0.378848 |
COCC[C@H](Oc1ncnc2c1cnn2c3ccccc3Cl)C(=O)Nc4ccc(C)cn4 | 1.184426 |
COc1ccc2Sc3ccccc3N(C[C@H](C)CN(C)C)c2c1 | 0.677194 |
COc1ccc2cc(ccc2c1)[C@H](C)C(=O)O | -1.700979 |
O=C1C=C(Oc2c1cccc2c3cccc(c3)c4ccsc4)N5CCOCC5 | 1.683344 |
COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3ccoc3Cl)c(OC)c1 | 0.15333 |
Fc1ccc(cc1)C(=O)N2CCC[C@@H](C2)c3onc(n3)c4ccc(F)cc4 | 1.292525 |
CC1(C)CC(=O)c2c(N)c3ccccc3nc2C1 | 0.685509 |
CC1(CC(=O)NC(=N1)N)c2ccccc2 | -1.29353 |
COc1ccc(cc1OC)c2csc(NC(=O)c3c(C)onc3C)n2 | 0.818554 |
Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | -0.279065 |
OC1CCN(CC1)C(=O)[C@H](Cc2ccccc2)NC(=O)c3cc4cc(Cl)ccc4[nH]3 | 1.184426 |
COc1ccc(NC(=O)c2ccc(c(C)c2)c3ccncc3)cc1N4CCN(C)CC4 | 0.319636 |
COc1ccc(\C=C/2\CCc3ccccc3C2=O)cc1CN4CCOCC4 | 1.350732 |
Oc1ccc2OC(=CC(=O)c2c1)c3ccccc3 | 1.184426 |
CNC(=O)c1ccc(CCC(COc2ccc(cc2)c3cccc(c3)[N+](=O)[O-])N4C(=O)CSC4=O)cc1 | 1.101273 |
Cc1ccc(cc1c2cc(ccc2OCC(=O)O)C(F)(F)F)C#N | -1.684348 |
CN1C(=O)N(CCCCC(=O)C)C(=O)c2c1ncn2C | -1.626141 |
C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(OC4CCC(F)(F)CC4)nc23 | -0.628307 |
Nc1c(nnc2c(cccc12)c3ncccn3)C(=O)NC4CC4 | -0.561784 |
CN(C1CCN(Cc2ccc(cc2)C(F)(F)F)CC1)C(=O)Cc3ccc(cc3)n4cnnn4 | 0.685509 |
CC1=C(OCc2ccccc2)C(=O)C=CO1 | -0.254119 |
CC1=CN([C@H]2CCCN(Cc3ccc(C(=O)O)c(Oc4cccc(c4)C(F)(F)F)c3)C2)C(=O)NC1=O | -2.125059 |
COc1cc(OC)c(cc1NC(=O)CSc2ccncc2)S(=O)(=O)N3C(C)CCc4ccccc34 | 0.535834 |
CN[C@@H](C)[C@H](O)c1ccccc1 | -2.765336 |
CCN(C1CCCCC1)C(=O)c2cnn(c2NS(=O)(=O)c3ccc(cc3)c4ocnc4)c5ccccc5 | -0.595046 |
O[C@@H](CNCCCSCCNCCc1cccc(Cl)c1Cl)c2ccc(O)c3NC(=O)Sc23 | -0.362217 |
Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4ncc(C)n4C | 0.411104 |
CS(=O)(=O)c1ccc2[nH]c3CCN(Cc3c2c1)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | -0.561784 |
COc1cc(ccc1Nc2ncc(C)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 0.602356 |
OC(=O)c1cc(ccc1O)c2ccc(F)cc2F | -1.318476 |
OC(=O)CSc1c[nH]c2ccccc12 | -2.898381 |
CC(=O)Nc1ccc2c(c1)c(cn2CCCO)c3cc(NC4CC4)n5ncc(C#N)c5n3 | 0.253114 |
Brc1ccc(s1)N2C[C@@]3(CN4CCC3CC4)OC2=O | -0.14602 |
COC(=O)CCCCCCC(=O)Nc1ccc2C(=O)C(=O)c3ccccc3c2c1 | 0.352897 |
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 | -2.915011 |
CC(C)n1c(C)ncc1c2nc(Nc3ccc(cc3)C(=O)N)ncc2F | 0.43605 |
CS(=O)(=O)c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F | -2.532508 |
CC(C)N1CCN(Cc2cnc(c(C)c2)c3ccc(cc3)C(=O)Nc4ccccc4N)CC1 | -0.611676 |
CN1CCN(CC1)c2cc(F)cc3C(=O)C=C(Nc23)C(=O)Nc4ccc(cc4)N5CCOCC5 | 0.43605 |
COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | 1.267579 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3cccc(c3)C(=O)O)C(=O)C(F)(F)F | -1.243638 |
Fc1ccc(F)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 | 0.602356 |
CN(C)c1nc(N[C@@H]2CC[C@@H](CC2)NC(=O)c3ccc(F)c(F)c3)nc4ccccc14 | 0.793608 |
FC(F)(F)Oc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 1.525353 |
Cc1cc(Nc2ccc(F)cc2)nc(N)n1 | -0.079498 |
CN(C)CCNc1cc(nc2cc(nn12)c3ccc(F)cc3)c4ccccc4 | 1.932802 |
COc1ccc(cc1OC)C(=O)Nc2cccc(NC(=O)c3ccc(OC)c(OC)c3)n2 | 1.101273 |
C[C@H](Nc1nc(Nc2cc(C)[nH]n2)c(F)cc1C#N)c3ccc(F)cn3 | 0.776977 |
CN(C)CC\C=C\1/c2ccccc2Sc3ccc(Cl)cc13 | 1.034751 |
COc1ccc(cc1CO)c2ccc3c(nc(nc3n2)N4C[C@@H](C)O[C@@H](C)C4)N5CCOCC5 | 0.893391 |
NCCCCN(Cc1nc2ccccc2[nH]1)C3CCCc4cccnc34 | -1.118909 |
CCC(CC)NC(=O)c1nnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | -1.426574 |
CNc1cc(nc2c(cc(OC)cc12)N3CCN(C)CC3)C(=O)Nc4ccc(cc4)N5CCOCC5 | 0.627302 |
NCC[C@@H](Oc1cc(Cl)ccc1C#N)c2ccccc2 | -1.177116 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)cc4Cl | -0.545154 |
CN1CCC(COc2cc(OC3CCOCC3)c4c(Nc5c(Cl)ccc6OCOc56)ncnc4c2)CC1 | 0.344582 |
COC(=O)c1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1 | -0.894396 |
CSc1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5CC(CC3C5)C4 | -0.811243 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4C[C@H](O)CO4 | 0.810238 |
CC(C)(C)CNc1nc(nc(N2CCOCC2)c1N)C#N | 0.752031 |
COc1cc(ccc1Cn2ncc3ccc(NC(=O)OC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5 | -0.312326 |
Oc1c2C(=O)N(NC(=O)c2nc3cc(Cl)ccc13)C(C4CC4)c5ccncc5 | -1.227008 |
CN1CCN(CC1)C(=O)c2ccc(cc2)C(=C3CCN(Cc4cscn4)CC3)c5cccc6cccnc56 | -0.162651 |
CC[C@H](NC(=O)c1c([S+](C)[O-])c(nc2cc(Br)ccc12)c3ccccc3)c4ccccc4 | 0.835184 |
Fc1cc(ccc1C2=CCOCC2)N3C[C@H](COc4ccon4)OC3=O | 0.361213 |
Oc1ccc(NC(=O)c2ccc(O)cc2)cc1 | -0.561784 |
COc1ccccc1CNCCc2cccc(CCNC[C@H](O)c3ccc(O)c4NC(=O)Sc34)c2 | -1.052386 |
Cc1[nH]c(C(=O)NC2CCN(CC2)c3ncc(s3)C(=O)O)c(Cl)c1Cl | -1.792447 |
Nc1ncnc2c1ncn2Cc3ccccc3 | -0.536839 |
C[C@H](NC(=O)C)c1ccc(Nc2ncc3cc(ccc3n2)c4ccncc4)cc1 | 0.826869 |
O[C@@H](CNCCCSCCOCCc1ccccc1)c2ccc(O)c3NC(=O)Sc23 | 0.103439 |
COC1(CCOCC1)c2ccc(NC(=O)C3=CC(=O)c4cc(F)cc(c4O3)c5c(C)nn(C)c5C)cn2 | 0.668878 |
COc1cc2ncc(C(=O)N)c(Nc3cc(C)ccc3F)c2cc1OC | 0.818554 |
Cn1cc(nc1c2c3C(=O)N(CC#C)C(=O)N(CC4CC4)c3nn2Cc5ccnc6ccc(Cl)cc56)C#N | 1.018121 |
COc1cc(F)ccc1c2cncc(CNC(=O)C3CC3)c2 | 0.602356 |
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)c4ccc5c(C)nn(C)c5c4 | 0.43605 |
CN1CCN(CC1)C(=O)c2cc(sc2NC(=O)N)c3ccccc3 | -0.00466 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cn3c(C)nc(Cl)c3Cl)c2C(=O)N4CC[C@@H](O)C4 | -0.470316 |
OC(=O)COc1ccc(cc1c2ccccc2c3ccccc3)C(F)(F)F | -0.661568 |