smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)N(C)C | 1.267579 |
CC(=O)Nc1ccc2c(c1)c(cn2CCO)c3cc(NC4CC4)n5ncc(C#N)c5n3 | 0.444366 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCN(C)CC4 | 0.934968 |
OC1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NCc5ccncc5)cc3 | 0.253114 |
Cn1cnc2cc(OC(=O)c3ccccc3)cnc12 | 0.186592 |
F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | -1.260269 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl | 0.020286 |
CC1(C)CCC(CC1)NC(=O)[C@@H](N)CCC(=O)O | -2.033591 |
NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F | -3.056371 |
Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3occc3 | -0.00466 |
COc1cc(OC)c(cc1NC(=S)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | -2.673868 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5cccnc5)ccc4C | -0.561784 |
COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N4CCOCC4)c2F)n[nH]1 | 0.386159 |
Oc1ccc(cc1)N2C=Nc3cc(O)ccc3C2=O | -0.478632 |
CCCNC[C@@H](O)COc1ccccc1C(=O)CCc2ccccc2 | -0.511893 |
CN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)Cc4ccc(O)cc4 | 0.934968 |
C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)c5ccc(C)nc5)C(=O)N1 | 1.184426 |
COc1ccc(N(C(C)C(=O)NC2CCCC2)C(=O)c3ccccc3)c(OC)c1 | 0.70214 |
Nc1cccc(NS(=O)(=O)c2ccc(cc2)c3ccc(cc3)C#N)n1 | 0.020286 |
Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 | 0.303006 |
COc1ccc(CNC(=O)c2ccc(Oc3ccc(cc3)C#C[C@]4(O)CN5CCC4CC5)cc2)nc1 | 0.768662 |
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1 | -1.725925 |
COc1c(N2CCO[C@@H](CN(C)C)C2)c(F)cc3C(=O)C(=CN(C4CC4)c13)C(=O)O | -2.324626 |
S(c1ccccc1)c2ccc3ccccc3n2 | 1.450516 |
CC(=O)c1noc(C)c1C(=O)Nc2nccs2 | -0.195912 |
CCCNC(=O)CSc1ccc(cn1)S(=O)(=O)N2CCCC2 | -0.520208 |
O=C1Nc2ccccc2C=C1 | -0.71146 |
CCN1C(=O)N(CC2CC2)c3nn(Cc4ccnc5ccc(Cl)cc45)c(c6cncn6C)c3C1=O | 0.57741 |
COc1ccccc1O[C@H]([C@@H]2CNCCO2)c3ccccc3 | -1.060702 |
c1ccc2cnccc2c1 | -0.478632 |
CC(C)NNC(=O)c1ccncc1 | -1.534673 |
CCC(C)NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | -1.260269 |
COc1cc(OC)c(cc1NC(=O)NCC(=O)O)S(=O)(=O)N2C(C)CCc3ccccc23 | -2.657237 |
COC(=O)c1ccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)cc1 | -0.836189 |
N[C@@H](Cc1cccs1)C(=O)N[C@@]2(C[C@@H]2c3ccccc3)C#N | -0.72809 |
CCCSc1nc(NC[C@@H]2CC[C@H](CC2)C(=O)O)ccc1C(=O)NC3CCCCC3 | 0.361213 |
OC(=O)COc1ccc(Cl)cc1CN2CCC(CC2)S(=O)(=O)c3ccccc3 | -1.409944 |
NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)c(F)c4 | 0.485942 |
Cc1cc(Cl)ccc1OC2CCN(C[C@H](O)CNC(=O)C3=CNC(=O)c4cc(ccc34)S(=O)(=O)C)CC2 | 0.203222 |
CN(C)C(=O)N[C@@H]1CC[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](C3)Oc4cccc(c4)C(=O)N)CC1 | -1.709294 |
CN(C)CCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1 | -0.644937 |
CN(C)CC(O)COc1ccc(Nc2nccc(Nc3ccccc3)n2)cc1 | -0.495262 |
NC1CCc2cc(OC(=O)c3ccccc3)c(OC(=O)c4ccccc4)cc2C1 | 0.352897 |
Oc1c(C#N)c(nc2ccncc12)c3ccc(cc3)c4ccccc4CN5CCOCC5 | -0.14602 |
CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3 | 1.400624 |
C1Oc2ccc(Oc3cc(Oc4ccc(cc4)n5ccnc5)ncn3)cc2O1 | 0.826869 |
CCCC(=O)N1CCN(CC1)c2nnc(c3ccccc3)c4ccccc24 | 0.851815 |
COc1ccnc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | 0.045232 |
Nc1ncc(NC(=O)c2cc(NC(=O)c3cccc(c3)C(F)(F)F)ccc2Cl)cc1Cl | 0.901706 |
Nc1ccc2cn[nH]c2c1 | -1.376683 |
COc1ccc(cc1)S(=O)(=O)Nc2ccccn2 | -1.085648 |
NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1 | 0.020286 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3nccnc3C(=O)N2Cc4ccccc4 | -1.925492 |
CN1CCCC1CCNC(=O)c2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | -0.137705 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc3N(CCc23)c4ccc(cc4F)S(=O)(=O)C | 1.018121 |
Clc1ccc2OCOc2c1Nc3ccnc(Nc4cc(cc(c4)N5CCOCC5)N6CCOCC6)n3 | 0.893391 |
CN(C)c1ncnc2nc[nH]c12 | -1.019125 |
Cc1[nH]c(C(=O)NC2CCN(CC2)c3nc(cs3)C(=O)O)c(Cl)c1Cl | -1.692664 |
N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc3cc(F)c(F)cc3F | -1.551304 |
COc1cc(OC)c(cc1NC(=O)CCc2nn[nH]n2)S(=O)(=O)N3C(C)CCc4ccccc34 | -2.091798 |
Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC(=O)c3ccc(C)cc3)C(O)CNC(C)(C)C | 1.15948 |
CN1C(=O)C=C(CCc2cccc(c2)c3cccnc3)N=C1N | 0.269745 |
COc1cc(ccc1Cn2cnc3ccc(NC(=O)CC4CCCC4)cc23)C(=O)NS(=O)(=O)c5ccccc5 | -1.060702 |
CC(O)(C(=O)c1ccccc1)c2ccccc2 | 0.618987 |
COc1cc(Nc2c(cnc3cc(OC)c(OC)cc23)C#N)cc(OC)c1 | 1.101273 |
Cc1c(Oc2ccc(Cl)cc2)c3c(NS(=O)(=O)C)cccc3n1CC(=O)O | -2.623976 |
CN(c1ccnc(Nc2cc(cc(c2)S(=O)(=O)C)N3CCOCC3)n1)c4cc(CO)ccc4C | 0.602356 |
COc1cc2ncnc(Nc3cc(NC(=O)c4ccnc(c4)N5CCOCC5)ccc3C)c2cc1OCCN(C(C)C)C(C)C | 1.101273 |
NC(=N)c1cc2c(I)cccc2s1 | -1.193746 |
O[C@@H](CNCCSCCCNCCc1cccc(Cl)c1)c2ccc(O)c3NC(=O)Sc23 | -0.994179 |
CCN(CC)CC(=O)Nc1c(cnn1c2ccccc2)C#N | -1.476466 |
CNCC[C@@H](Oc1cc(ccc1C#N)C(F)(F)F)c2ccccc2 | -0.72809 |
OC(=O)[C@H](Cc1cccc(c1)C#N)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | 0.070178 |
FC(F)(F)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(c1)C(F)(F)F | -0.312326 |
COc1ccc2NC(=O)C(NC(=O)c3ccccc3OC)N=C(c4ccccc4)c2c1 | 1.350732 |
OC(=O)[C@H](Cc1ccc(OCCc2ccc3OCCNc3n2)cc1)NC(=O)c4c(Cl)cccc4Cl | -1.958753 |
CCC(CC)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -0.412109 |
Cc1cc(Cl)ccc1OC2CCN(CC3CCN(CC3)[C@@H](Cc4ccc(F)cc4)C(=O)O)CC2 | 0.29469 |
COC(=O)c1c(C)[nH]c(C)c1C(=O)c2ccccc2Cl | 0.43605 |
CC(NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C | -0.802928 |
Nc1cccc2c3ccccc3C(=O)C(=O)c12 | 0.643933 |
COCCOc1ccc(cc1)c2cc(C(=O)N)c(NC(=O)N)s2 | 0.1367 |
COCCNC(=O)c1cccc(Nc2ncc3cc(ccc3n2)c4ccncc4)c1 | 0.86013 |
CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4 | 1.034751 |
FC1(CCN(CC1)C(=O)COCc2ccncc2)c3ccc(Cl)cc3 | 0.710455 |
CCCC(C)(C)C[C@@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -0.154335 |
O=C1CCCc2nc(ccc12)C#Cc3ccccc3 | 1.126219 |
Cc1cc(C)cc(c1)c2oc(SCC(=O)N3CCN(CC3)C(=O)c4occc4)nn2 | 0.685509 |
Nc1nc2cc3CCN(Cc4ccccc4)CCc3cc2s1 | 0.402789 |
O=C(N1CCCCC1)c2csc3CCCCc23 | 0.851815 |
Cn1cncc1c2c3C(=O)N(CC4CC4)C(=O)N(CC5CC5)c3nn2Cc6ccnc7ccc(Cl)cc67 | 1.791442 |
Nc1nc(ns1)c2ccccc2 | 0.020286 |
C[C@H](NC(=O)c1c(C)nn(C2CCCCC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | -0.170966 |
COc1cc(OC)c(cc1NC(=O)COC(=O)C)S(=O)(=O)N2C(C)CCc3ccccc23 | -0.087813 |
Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3 | 1.043066 |
COc1ccc2[nH]c(cc2c1)C(=O)N3CCN(C)CC3 | -0.462001 |
COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1 | -1.459836 |
CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3 | 1.575245 |
C[C@@H]1CN(Cc2oc(nn2)c3cc(cc4[nH]ncc34)c5cccc6[nH]ccc56)C[C@H](C)O1 | 1.525353 |
CC1CC(=O)Nc2ccccc2N1 | -1.343422 |