smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CCCSc1ncccc1C(=O)NC2CCCCC2 | 0.885076 |
O[C@H](CNC(=O)C1=CNC(=O)c2ccccc12)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 1.034751 |
COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C | -1.227008 |
COCCS(=O)(=O)N1CCN(CC1)c2ccc(Nc3nccc(n3)c4cnc(C)n4C(C)C)cc2 | 0.477627 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC4CCN(C)CC4 | 0.452681 |
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1 | -0.935972 |
C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc2ccc(CN3CCOCC3)cc2)C(=O)NO | -0.121074 |
Cc1nc(C)c(nc1C(=O)N)c2ccc(cc2)C34CCC(CC3)(CC4)C(=O)O | -0.72809 |
C[C@H]1CN(Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)CCN1S(=O)(=O)c3ccccc3 | -1.360052 |
C[C@@](O)(C(=O)Nc1ccc(cc1Cl)S(=O)(=O)NCCCO)C(F)(F)F | -0.062867 |
COc1ncccc1c2cccc3c(N)c4C(=O)N(Cc4nc23)C5CCC5 | 0.901706 |
COc1cc(ccc1Nc2ncc(OC)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 0.851815 |
CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2Cl)c3c1cc(cc3C(F)(F)F)C(=O)N | 0.186592 |
C(CN1CCCC1)Oc2ccc(Nc3ncc4cc(ccc4n3)c5ccncc5)cc2 | 0.402789 |
NC1=NC2(CCN(CC2)C(=O)c3ccc(cc3)C#N)Nc4c(F)ccc(F)c14 | -1.093963 |
Cc1cc2nc(NC(=N)N)nc(C)c2cc1C | -1.227008 |
CS(=O)(=O)N1CCC(CC1)NC(=O)NC23CC4CC(CC(C4)C2)C3 | 0.43605 |
Clc1ccc(O[C@H]2CCCNC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | 0.003655 |
Nc1nc2nc(SCc3ccccc3)nc(N)c2s1 | 0.768662 |
CCC(N(CCCN)C(=O)c1ccc(C)cc1)C2=Nc3ccsc3C(=O)N2Cc4ccc(C)cc4 | -0.403794 |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]3[C@@H](C)OC(=O)[C@H](CC(=O)c4ccccc4N)NC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN)NC(=O)CNC3=O)[C@H](C)CC(=O)O | -2.590715 |
[O-][N+](=O)c1ccc2[nH]ncc2c1 | 0.020286 |
CS(=O)(=O)c1ccc(c[n+]1[O-])C(=O)Nc2ccc(F)cc2 | -1.110593 |
CCN(C1CCN(CC[C@@H](c2ccc(F)cc2)c3ccc(cc3)S(=O)(=O)C)CC1)C(=O)Cc4ccc(cc4)S(=O)(=O)C | -0.245803 |
CC(C)(C)c1ccc(cc1)C2=NC(=O)C(CC(=O)O)S2 | -1.892231 |
COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1 | 0.269745 |
CN([C@@H]1CCN(Cc2ccc(cn2)C(F)(F)F)C[C@@H]1F)C(=O)Cc3ccc(cc3)n4cnnn4 | -0.062867 |
CC(C)Oc1cc(OCCCN2CCCC2)cc3ncnc(Nc4c(Cl)ccc5OCOc45)c13 | 0.768662 |
Cc1[nH]c(\C=C\2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4 | 0.036916 |
Oc1ccc(cc1)c2oc3ccc(O)cc3n2 | 1.018121 |
NC(=O)Nc1cc(sc1C(=O)N)c2ccsc2 | 0.103439 |
NC(=O)c1ccccc1OCc2ccccc2 | 0.269745 |
Cc1ccc(cc1)S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)c(C)nn2c4ccccc4 | -1.676033 |
Nc1nc(N)c2cc(NCc3ccc(Cl)c(Cl)c3)ccc2n1 | 0.036916 |
CCOc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]4CCCC[C@H]4C(=O)NC5(CC5)C#N | 0.768662 |
CC(C)Oc1cc(OCCc2ccsc2)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O | -0.362217 |
COc1ccc(cc1)c2nc(nc(O)c2C#N)N3CCOCC3 | -1.642772 |
CC(=O)Nc1ccc2ccn(c3cc(Nc4ccn(C)n4)n5ncc(C#N)c5n3)c2c1 | 1.15948 |
CCCc1c(O)c(ccc1OCCCCSCC(=O)O)C(=O)C | -0.72809 |
CCN1CCC[C@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1 | -0.262434 |
CCCN1CCC(CC1)Oc2nccc(Nc3cc(NC(=O)c4cccc(c4)N5CCOCC5)ccc3C)n2 | 0.352897 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(CCCN4CCCC4)c5ccc(Cl)cc5 | -0.72809 |
Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c3cccc4cccnc34)c(C)c1 | 1.433885 |
Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F | -0.254119 |
Oc1cc(cc(c1)C(F)(F)F)C(=O)Nc2cccc(c2)c3nnn[nH]3 | -1.143855 |
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1 | -0.14602 |
OC(=O)c1ccccc1c2ccc(Cl)c(c2)C(=O)NCC3(O)CCCCCC3 | -2.091798 |
Nc1nc2ccc(F)cc2s1 | 0.020286 |
O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N2CCC=CC2 | -1.060702 |
CC1CCCCC1NC(=O)c2c(C)nn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | -0.195912 |
COc1ccc(cc1)c2nc3c(NCCCNC(=O)C4(CN)CC4)c(Br)cnc3[nH]2 | -0.229173 |
Cn1c(ccc1c2ccc3NC(=O)OC(C)(C)c3c2)C#N | 0.56078 |
Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12 | 0.1367 |
COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1c4ocnc4 | 1.184426 |
COc1cc(cc(OC)c1OC)C(=O)N2CC[C@@](CCN3CCC(CC3)(C(=O)N)c4ccccc4)(C2)c5ccc(Cl)c(Cl)c5 | 0.876761 |
COc1cnc(nc1Oc2ccc(F)cc2F)c3ccccn3 | 0.768662 |
C(CCCCNc1cc(nc2ccccc12)c3ccccc3)CCCNc4cc(nc5ccccc45)c6ccccc6 | 0.078493 |
Cc1cc(NC(=O)Nc2ccc(Cl)cc2)n(n1)c3ccccc3 | 1.641767 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCCC4 | 0.793608 |
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC | -2.416094 |
Clc1ccc2oc3C(=O)NC(=Nc3c2c1)[C@@H]4CCCN4 | -0.137705 |
O=C1NCCc2[nH]c(cc12)c3ccncc3 | -0.5701 |
CCCc1c(O)c(ccc1OCc2cccc(NC(=O)c3ccccc3C(=O)O)c2)C(=O)C | -0.229173 |
COc1cccc(c1)C(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)N3CCNCC3 | 0.768662 |
CC(=O)N1CCN(CC1)c2ccc(NC(=O)c3oc(Nc4ccccc4F)nn3)cc2 | 0.27806 |
COc1cc2ncn(c3cc(OCc4ccccc4C(F)(F)F)c(s3)C(=O)O)c2cc1OC | -1.110593 |
CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cc(Cl)cc(c5)C#N | 1.350732 |
O=S(=O)(Nc1ccccc1c2ccccc2)c3ccccc3 | 1.483777 |
CC(C)NCC(O)COc1cccc2[nH]ccc12 | -1.908861 |
CCCc1c(O)c(ccc1OCc2ccc(C(=O)O)c(Br)c2)C(=O)C | 0.103439 |
CS(=O)(=O)NCC(NC(=O)C1(N)CCN(CC1)c2ncnc3[nH]ccc23)c4ccc(Cl)cc4 | -0.062867 |
COCCN1CCN(CC(=O)Nc2ccc(C3=CC=CN4C(=O)C=C(N=C34)N5CCOCC5)c6sc7ccccc7c26)CC1 | 0.851815 |
CC[C@@H](NC1=C(Nc2cccc(C(=O)N(C)C)c2O)C(=O)C1=O)c3oc(C)cc3 | 0.120069 |
O=C(CN1CCOCC1)Nc2c(cnn2c3ccccc3)C#N | -1.393313 |
CC(C)CN1C(=O)N(C)C(=O)c2c(SC3CCCCC3)c(Cc4ccccc4C(F)(F)F)sc12 | 1.633452 |
CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccccc3C(F)(F)F)c2C(=O)N4CCC4 | 1.068012 |
COc1cc(CO)cc(c1)N(C)c2ccnc(Nc3cc(cc(c3)N4CCOCC4)N5CCOCC5)n2 | 0.685509 |
C[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3 | -2.025275 |
Cc1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(F)c(F)c4 | -1.185431 |
Oc1cccc2nc(cc(O)c12)c3ccccc3 | 0.993175 |
FC(F)(F)c1cc(COCC(N2CCNCC2)c3ccccc3)cc(c1)C(F)(F)F | 0.602356 |
COc1ccc(cc1)C2=C(C)c3ccc(OC)cc3OC2=O | 0.943283 |
CN(C)CC(O)COc1ccc(Nc2nccc(n2)N(CC#N)c3cc(Cl)ccc3Cl)cc1 | 0.186592 |
CC(C)N1CCN(Cc2cnc(c3ccc(cc3)C(=O)Nc4ccccc4N)c(c2)C#N)CC1 | -0.744721 |
FC(F)(F)CCS(=O)(=O)Oc1ccc(NC(=O)c2ccc(Cn3ccnn3)c4ccccc24)c(n1)C(=O)NCC5CCOCC5 | 1.683344 |
CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)C(=O)CC(C)C | -0.295695 |
CCN(C1CCN(CCC(c2ccccc2)c3ccc(NC(=O)Cc4ccccc4)cc3)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C | 1.192742 |
Nc1nc(OC2CCCC2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@H](Cl)[C@H]4O | -0.012975 |
CN(c1ccc(c(Cl)c1)c2cc(F)ccc2OCC(=O)O)S(=O)(=O)C | -2.781967 |
O=C(C1CCN(CC1)c2nnc(s2)n3cccc3)N4CCc5ccccc5C4 | 1.267579 |
Clc1ccc(cc1C(=O)NCCc2ccccc2)N3N=CC(=O)NC3=O | -1.193746 |
COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C | -0.877765 |
COc1c(Nc2ccc(nc2C)S(=O)(=O)C)ncnc1OC3CCN(CC3)C(=O)OC(C)C | 0.186592 |
COc1cc(OC)c(cc1NC(=O)C)S(=O)(=O)N(C)c2ccccc2 | -0.894396 |
CC(O)(C(=O)Nc1ccc(cc1)S(=O)(=O)c2ccccc2)C(F)(F)F | 0.668878 |
CN1CCN(CC1)C(=O)c2cccc(CC3=NNC(=O)c4ccccc34)c2 | -1.044071 |
NS(=O)(=O)c1ccc(CCNc2ccc3nnc(c4ccccc4)n3n2)cc1 | 0.011971 |
O=C(Cc1cccc2ccccc12)Nc3ccccc3 | 1.433885 |
Cc1ccc(NC(=N)N)cc1C | -2.923327 |
CN(C(CN1CCCC1)c2ccccc2)C(=O)Cc3ccc(Cl)c(Cl)c3 | 1.00149 |