smiles
stringlengths 11
267
| activity
float64 -3.06
1.93
|
|---|---|
CC(C)C(=O)NCCNCC(O)COc1ccc(O)cc1 | -1.933807 |
CCN(C1CCN(CCC(N2CCN(CC2)c3cccc(F)c3)c4ccccc4)CC1)C(=O)Cc5ccc(cc5)S(=O)(=O)C | 0.86013 |
CC(C)c1onc(n1)N2CCN([C@H](C)C2)c3ncc(OCc4ccncc4C#N)cn3 | 0.934968 |
CNC(=O)c1cc(sc1NC(=O)N)c2ccccc2 | 0.843499 |
CCn1c2ccccc2c3cc(NC(=O)C)ccc13 | 1.101273 |
NC(=O)c1cc(sc1N)c2ccccc2 | 0.43605 |
CC1=CC2=NNC(=O)N2c3cc(ccc13)c4cccc(CO)c4 | 0.984859 |
Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1 | 0.469311 |
CCCC(=O)NCc1cncc(c1)c2ccc(F)cc2OC | 0.602356 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)Cc3ccc(cc3)C(=O)O)C(=O)C(F)(F)F | -1.518043 |
Cc1ccc(cc1NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N5CC6CNCC(C5)O6 | -0.046236 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CC5)C(=O)C | 1.226003 |
Cc1ccccc1C(=O)NCC23CC4CC(CC(C4)C2)C3 | 1.749866 |
CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 | -2.72376 |
CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N3CCN(CC3)c4ccc(cn4)C(F)(F)F)C(=O)C2 | 1.350732 |
CC(C)c1ccc(Sc2cnc(O)c(c2)C(=O)NCc3ccccc3)cc1 | 1.267579 |
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O | -2.391148 |
COc1cc2ncc(C(=O)N)c(Nc3ccc(F)cc3F)c2cc1OC | 0.643933 |
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN4CCCC4 | 0.918337 |
O=C1OC(=Cc2ccccc12)c3ccccc3 | 1.383993 |
Clc1cnc(cc1C(=O)NCC23CC4CC(CC(C4)C2)C3)N5CCNCC5 | -0.071182 |
OC(=O)c1ccc(cc1)n2ncc(C(=O)NC3C4CC5CC(CC3C5)C4)c2C6CCC6 | -0.703144 |
C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)C[C@H](C)N1C(=O)Cc3ccccc3 | -1.227008 |
Nc1ccccc1NC(=O)c2ccc(CNc3nccc(n3)c4cccnc4)cc2 | 0.086808 |
Clc1ccc2[nH]ncc2c1 | 0.219853 |
CC(C#Cc1ccccc1)N2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3 | -0.644937 |
CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(F)c4)c3)C(=O)NC1=O | -0.478632 |
C1NCC(CC=C1)c2oc3ccccc3c2 | -0.195912 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)Nc5ccon5 | -0.254119 |
Brc1ccc(cc1)C(=O)Cn2cnc3ccccc23 | 0.868445 |
NC(=O)c1cnc2[nH]c(nc2c1NCCCNC(=O)C3CCC3)c4ccc(OCCN5CCCCC5)cc4 | 0.253114 |
Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4cccc(F)c4)c1 | 0.810238 |
CO[C@H]1CN(CCN2C(=O)C=Nc3ccc(OC)cc23)CC[C@@H]1NCc4cc5OCCOc5cn4 | -0.769667 |
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3NC(=O)C(=O)Nc13 | 0.253114 |
COc1ccc(cc1)c2cc3c(N[C@H]4CCCNC4)ncc(C(=O)N)c3s2 | -0.295695 |
OC(=O)C[C@H]1[C@@H](Cc2ccccc12)NC(=O)c3cc4cc(F)ccc4[nH]3 | -0.761351 |
CN1C=C(C(=O)c2c(O)cc(O)cc12)c3ccc(O)cc3 | 0.020286 |
Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCN(CC4)C(=O)C5CCCO5 | -1.060702 |
CN(C)CC(O)COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3)n2)cc1 | 0.061862 |
Oc1ccc(cc1)[N+](=O)[O-] | -0.561784 |
CN(C)c1cccc2c(cccc12)S(=O)(=O)N(C)CC(=O)O | -3.014795 |
CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | -0.212542 |
O=C(NC1(CC1)C#N)[C@@H]2CCCC[C@H]2C(=O)N3CCN(CC3)c4nc5ccncc5s4 | -0.478632 |
CN(C)c1cccc2c(cccc12)S(=O)(=O)Nc3cnccn3 | -1.060702 |
COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26 | -1.052386 |
COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc3ccc(Cl)c(Cl)c3 | -0.170966 |
COc1ccc2nccc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=C)c2c1 | 0.070178 |
Cc1nc(cs1)C(=O)N2CCCC3(CCN(Cc4ccccc4)CC3)C2 | -1.609511 |
Nc1c(NC2CCCC2)nc(nc1N3CCOCC3)C#N | 0.344582 |
COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4ccccn34)N5CCN(CCS(=O)(=O)C)CC5 | 0.768662 |
Oc1ccc2C(=O)N(C(=O)c2c1)c3ccccc3 | 0.103439 |
Cc1c(Sc2ccc(Cl)cc2)c3cc(ccc3n1CC(=O)O)S(=O)(=O)C | -1.360052 |
COc1ccc(Cn2cc3N(CC(C)C)C(=O)N(C)C(=O)c3c2)cc1 | 1.117904 |
Cc1ccc(cc1)S(=O)(=O)c2ccccc2 | 0.469311 |
Oc1ccc(Nc2nc(cs2)c3ccc(cc3)C#N)cc1 | 1.600191 |
Nc1n[nH]c(N)c1Cc2ccc3OCOc3c2 | -1.418259 |
Fc1cccc(COc2cc(OCCCN3CCCC3)ccc2C(=O)Nc4ccccc4)c1 | 1.242633 |
CC(C)OC(=O)N1CCC(CC1)Oc2ncnc(Nc3ccc(nc3C)S(=O)(=O)C)c2C | 0.519203 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccc(F)cc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F | 0.244799 |
c1ccc(nc1)c2nc3ccccc3[nH]2 | 0.269745 |
CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccc(Cc3ccncc3)cc2 | 0.519203 |
CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2ccccc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F | -0.046236 |
C[C@@H](O)[C@@H](CO)Nc1nc(SCc2cccc(F)c2F)nc3nc(N)sc13 | 0.544149 |
Clc1ccc(OC2CCN(CC2)C3CCN(CC3)C(=O)c4ccc(cc4)c5nn[nH]n5)cc1Cl | -0.536839 |
CCOc1ccc(cc1)N2C(=Nc3ccccc3C2=O)CC | 0.910022 |
COc1cc(cc(OC)c1OC)c2nnc(S)n2c3cccc(c3)C(F)(F)F | 0.078493 |
CC(=O)N1CCOc2cc(COc3ccccc3)cnc12 | 0.519203 |
Cc1cc(C)n(n1)c2cccc(Cl)c2C#N | 0.685509 |
CC(C)C(NC(=O)CN1C(=O)C(=CC=C1c2ccccc2)NC(=O)NCc3ccncc3)C(=O)C(F)(F)F | -0.012975 |
CN(c1ccnc(Nc2cc(nc(n2)N3CCOCC3)N4CCOCC4)n1)c5cc(CO)ccc5C | 1.433885 |
OC(=O)C[C@@H]1CC[C@H](CC1)c2ccc(cc2)c3ccc(Nc4ccc(nc4)C(F)(F)F)cn3 | 1.350732 |
CN(C)c1ccc(cc1)S(=O)(=O)NC(=O)N2CCC(CC2)N3CCC(CC3)Oc4ccc(Cl)c(C)c4Cl | -0.14602 |
COc1cc(OC)cc(c1)C2=CC=C(NC(=O)OCc3ccccc3)C(=O)N2CC(=O)NC(C(C)C)C(=O)C(F)(F)F | 0.070178 |
NC1(CCN(CC1)c2ncnc3[nH]ccc23)C(=O)NC(C4CC4)c5ccc(Cl)cc5 | 1.018121 |
CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(ccc4C)C(=O)NC5CCC5 | 0.061862 |
O=S(=O)(Nc1cccnc1)c2cccs2 | -1.360052 |
COc1ccnc(NC2CCN(CC2)C(=O)c3ccccc3)c1 | -0.096128 |
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN4CCC[C@H]4CC(=O)N | 0.386159 |
CC(CN(C)C)CN1c2ccccc2CCc3ccccc13 | 0.643933 |
CN1SC(=NC1=O)NC(=O)c2cccc(Cl)c2 | -1.085648 |
CCOC(=O)c1ccc(COC2CN(C2)c3ccc(C)nn3)cc1 | 0.269745 |
Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1 | -2.274734 |
CCn1c(C)c(C(=O)O)c(c2cccc(c2)N3CCN(CC3)c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc7ccccc7)c(c5)S(=O)(=O)C(F)(F)F)cc4)c1c8ccc(Cl)cc8 | 1.683344 |
Brc1ccc(cc1)C2NC(=O)c3ccccc3N2 | 0.41942 |
NC1=NC(c2cccc(c2)c3cncnc3)(c4ccnc(c4)C(F)(F)F)c5cccc(F)c15 | 1.018121 |
C\N=C(/S)\n1nc(nc1N)c2ccc(Cl)cc2 | 1.616821 |
CN([C@@H]1CCN(Cc2nc3cc(F)ccc3s2)C[C@@H]1F)C(=O)Cc4ccc(cc4)S(=O)(=O)C | 0.020286 |
OC(=O)COc1ccc(Cl)cc1CN2CCCN(CC2)S(=O)(=O)c3ccccc3 | -0.969234 |
CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4 | 0.377843 |
Cn1ncnc1COc2nn3c(nnc3cc2C(C)(C)C)c4cc(F)ccc4F | 0.186592 |
CNC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3 | -2.258103 |
OC(=O)C1=CN(C2CC2)c3cc(N4CCN(CC4)C(=O)CC[N+](=O)[O-])c(F)cc3C1=O | -1.626141 |
CC1CCN(CC1)C(=O)c2scc3OCCOc23 | 0.070178 |
COc1cc(Nc2ncnc3cccc(O[C@H](C)C(=O)N4CCOCC4)c23)ccc1Oc5ccc(C)nc5 | 1.184426 |
COc1ccc(cc1OC)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2Br | 1.092958 |
O=C(NCCCCc1ccccc1)c2ccccc2 | 1.350732 |
O[C@H](CNC(=O)c1c[nH]nc1C(F)(F)F)CN2CCC(CC2)Oc3ccc(Cl)c(Cl)c3 | 0.968229 |
Cc1cc(N)nc(CCNC(=O)c2ccc(cc2)C#N)c1 | -0.462001 |
COC1CCN(CC1)C(=O)C2CCN(CCc3c([nH]c4sc(cc34)C(C)(C)C(=O)N5C6CCC5CC6)c7cc(C)cc(C)c7)CC2 | 1.591876 |
Nc1nc2ccccc2s1 | -0.14602 |