clean_smiles stringlengths 18 103 | id stringlengths 14 14 | value float64 -72.94 187 ⌀ | scaffold stringlengths 0 100 |
|---|---|---|---|
O=C(Cc1ccc2oc(=O)[nH]c2c1)N1CC2CCC1CN2C(=O)CC1C=CCC1 | CP000258455758 | -22.64 | O=C(Cc1ccc2oc(=O)[nH]c2c1)N1CC2CCC1CN2C(=O)CC1C=CCC1 |
CN1CCC(C(=O)N2CCCC(CNC(=O)c3cccnn3)CC2)CC1=O | CP001775803132 | -27 | O=C1CC(C(=O)N2CCCC(CNC(=O)c3cccnn3)CC2)CCN1 |
CC1(C)C2CCC1(C(=O)NCC(O)CNC(=O)C=Cc1ccsc1)CC2 | CP002832964652 | -37.83 | O=C(C=Cc1ccsc1)NCCCNC(=O)C12CCC(CC1)C2 |
O=C(CC1(O)CCCOC1)N1CC2CC(C1)N(C(=O)c1cc(O)cc(O)n1)C2 | CP000589784238 | -17.06 | O=C(CC1CCCOC1)N1CC2CC(C1)N(C(=O)c1ccccn1)C2 |
C[C@@]1(CNC(=O)C2(C(N)=O)CC2)CCCN1C(=O)C1(C2CCCO2)CCCC1 | CP000584152348 | -19.22 | O=C(NCC1CCCN1C(=O)C1(C2CCCO2)CCCC1)C1CC1 |
CC(C)(C(=O)N[C@@H]1CCN(Cc2ccc(Cl)s2)C1)N1CCOCC1 | CP003130279453 | -44.36 | O=C(CN1CCOCC1)N[C@@H]1CCN(Cc2cccs2)C1 |
CCn1nncc1C(=O)NC[C@@]1(C)CCCN1C(=O)c1ccc2ccccc2n1 | CP000173660611 | -27.95 | O=C(NCC1CCCN1C(=O)c1ccc2ccccc2n1)c1cnn[nH]1 |
Cc1[nH]c(C#N)cc1C(=O)N1CCC(C)(NC(=O)C(C)NC(=O)c2ccco2)C1 | CP000088484709 | -27.25 | O=C(CNC(=O)c1ccco1)NC1CCN(C(=O)c2cc[nH]c2)C1 |
Cc1[nH]ccc1C(=O)N1CCC(NC(=O)C(C)NC(=O)c2ccco2)C1(C)C | CP000680696861 | -26.71 | O=C(CNC(=O)c1ccco1)NC1CCN(C(=O)c2cc[nH]c2)C1 |
CC1CC(=O)CCC1C(=O)NC1CCCN(C(=O)CC(C)(O)C2CC2)C1 | CP002730677719 | -15.82 | O=C1CCC(C(=O)NC2CCCN(C(=O)CCC3CC3)C2)CC1 |
Cc1ccnc2nc(C(=O)N[C@H]3CCN(C(=O)C=CC4CCOCC4)C3)nn12 | CP001146615027 | -24.37 | O=C(N[C@H]1CCN(C(=O)C=CC2CCOCC2)C1)c1nc2ncccn2n1 |
CCN(CC(C)C)c1nnc(-c2ccc(C)o2)n1CC1(O)CCOC1C | CP001516024947 | -25.56 | c1coc(-c2nncn2CC2CCOC2)c1 |
CCC(C)CN(CC)c1nnc(-c2ccc(C)o2)n1CC1CCOC1 | CP001573563241 | -21.54 | c1coc(-c2nncn2CC2CCOC2)c1 |
O=C1NC[C@H](C(=O)NC[C@H]2C[C@@H](NC(=O)c3cc(C(F)F)ncn3)C2)N1 | CP002797928920 | -22.27 | O=C1NC[C@H](C(=O)NC[C@H]2C[C@@H](NC(=O)c3ccncn3)C2)N1 |
Cc1cc(N)ccc1C(=O)N1CCC1CNC(=O)c1c(Cl)oc2ccccc12 | CP001213613341 | -31.29 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
Cc1ccc2occ(C(=O)NCC3CCN3C(=O)c3ccc(C)c(C)c3)c2c1 | CP001251309112 | -30.4 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
COc1ccc2occ(C(=O)NCC3CCN3C(=O)c3cccc(N)c3N)c2c1 | CP000177214092 | -29.53 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
Cc1ccc2c(C(=O)NCC3CCN3C(=O)c3cc(F)ccc3C)coc2c1 | CP001252425055 | -29.44 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
O=C(NCC1CCN1C(=O)c1cccc(F)c1)c1coc2ccc(F)cc12 | CP001702637495 | -28.87 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
Cc1ccc(O)cc1C(=O)N1CCC1CNC(=O)c1c(Cl)oc2ccccc12 | CP001213613316 | -28.81 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
COc1ccc(O)c(C(=O)N2CCC2CNC(=O)c2coc3ccc(F)cc23)c1 | CP000177080953 | -28.6 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
Nc1ccc(Cl)cc1C(=O)N1CCC1CNC(=O)c1coc2ccccc12 | CP002200072108 | -28.47 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
COCc1ccccc1C(=O)N1CCC1CNC(=O)c1coc2cc(C)ccc12 | CP000141837309 | -28.44 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
CNc1ccc(C(=O)N2CCC2CNC(=O)c2coc3cc(C)c(C)cc23)cc1 | CP000177149125 | -27.56 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
O=C(NCC1CCN1C(=O)c1ccccc1O)c1coc2ccccc12 | CP002991217150 | -25.64 | O=C(NCC1CCN1C(=O)c1ccccc1)c1coc2ccccc12 |
Cc1cc(C(=O)NCCNc2ncnc3ccsc23)ccc1Cl | CP002899646645 | -33.65 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CC(CNc1ncnc2ccsc12)N(C)C(=O)c1ccc(NC(N)=O)cc1 | CP001483319658 | -32.44 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CCC(CNC(=O)c1ccc(C)c(C)c1)Nc1ncnc2ccsc12 | CP002392261049 | -31.77 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CON=Cc1ccc(C(=O)N[C@H](C)CNc2ncnc3c(C)csc23)cc1 | CP001430878526 | -31.41 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CCc1nc(N[C@@H](CO)CNC(=O)c2c(C)cccc2C)c2scc(C)c2n1 | CP000456001097 | -30.64 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1ccc(C(=O)NCC(C)Nc2nc(Cl)nc3cc(C)sc23)cc1 | CP002045232033 | -30.38 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1cc(Cl)ccc1C(=O)N(C)CCNc1ncnc2ccsc12 | CP002382371085 | -30.03 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
C[C@@H](CNc1ncnc2ccsc12)NC(=O)c1cccc([S+](C)[O-])c1 | CP002396873662 | -29.97 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1cccc(C(=O)NC(C)CN(C)c2ncnc3ccsc23)c1OC | CP001431432916 | -29.75 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1cc(F)c(C(=O)NC[C@H](CO)Nc2ncnc3c(C)csc23)c(F)c1 | CP001457135805 | -29.37 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1cc(C(=O)NCC(C)Nc2ncnc3ccsc23)ccc1Cl | CP002386800231 | -29.18 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CC(=O)Nc1c(C)cccc1C(=O)NC[C@@H](C)Nc1ncnc2ccsc12 | CP001464331820 | -29.16 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1csc2c(N(C)C(C)CNC(=O)c3cccc(N(C)C)c3)ncnc12 | CP001443060710 | -28.71 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1cc(C(=O)NC[C@@H](C)Nc2ncnc3c(C)csc23)c(F)cc1F | CP002226528929 | -28.51 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1cccc(Cl)c1C(=O)N(C)CCNc1ncnc2ccsc12 | CP002382371813 | -28.5 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CN(CCNc1ncnc2ccsc12)C(=O)c1ccccc1C(C)(F)F | CP002049231584 | -28.35 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1nc(NC(C)CNC(=O)c2cccc(C)c2F)c2scc(C)c2n1 | CP002045280590 | -28.33 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
C=Cc1ccc(C(=O)NCC(C)N(C)c2ncnc3c(C)csc23)cc1 | CP001919972053 | -27.95 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1ccc(C(=O)N(C)CCNc2nc(C)nc3c(C)csc23)cc1F | CP001474882348 | -27.61 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1csc2c(NCCNC(=O)c3cccc(C[S+](C)[O-])c3)ncnc12 | CP001519205806 | -27.57 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CC(CN(C)C(=O)c1cccc(C#CCO)c1)Nc1ncnc2ccsc12 | CP001354371533 | -27.11 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1ccc(OC)c(C(=O)NCC(C)N(C)c2ncnc3ccsc23)c1 | CP001443075102 | -26.99 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1nc(N[C@@H](CO)CNC(=O)c2ccc(C)c(C)c2)c2scc(C)c2n1 | CP001456999017 | -26.9 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CCN(CCNC(=O)c1cccc(C(F)F)c1)c1ncnc2ccsc12 | CP002047340009 | -26.86 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CC(CN(C)c1ncnc2ccsc12)NC(=O)c1cccc(F)c1F | CP002397010627 | -26.46 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
O=C(NC[C@H](CO)Nc1ncnc2ccsc12)c1cccc(F)c1Cl | CP002462216895 | -26.08 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1csc2c(NC(C)CN(C)C(=O)c3cccc(CO)c3)ncnc12 | CP001923203649 | -26.02 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CC(C)(CNC(=O)c1ccc(OCC(N)=O)cc1)Nc1ncnc2ccsc12 | CP000442223825 | -25.95 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1cc(C(=O)N(C)CC(C)Nc2ncnc3c(C)csc23)ccc1C | CP001354096632 | -25.92 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1ccc(C(=O)N(C)CCNc2nc(C)nc3c(C)csc23)c(F)c1 | CP002048884105 | -25.64 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
COc1ccc(C(=O)NCC(C)Nc2ncnc3c(C)csc23)c(OC)c1 | CP001470704093 | -25.59 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CN(CC(C)(C)Nc1ncnc2ccsc12)C(=O)c1ccccc1 | CP002927547599 | -25.36 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
CCN(CCNC(=O)c1ccccc1[S+](C)[O-])c1ncnc2ccsc12 | CP002047474231 | -21.29 | O=C(NCCNc1ncnc2ccsc12)c1ccccc1 |
Cc1ncc(Cl)c(C(=O)N2CCOC(CN(C)C(=O)CCC3(C)CC3)C2)n1 | CP001718620447 | -22.52 | O=C(CCC1CC1)NCC1CN(C(=O)c2ccncn2)CCO1 |
Cc1cc(C(=O)N2CCOC(CNC(=O)CC(C)(C)C3CC3)C2)nc(O)n1 | CP001947576287 | -16.03 | O=C(CCC1CC1)NCC1CN(C(=O)c2ccncn2)CCO1 |
Nc1ccc(Cl)c(C(=O)NCC(NC(=O)C23CC2C3)C2CCCCC2)c1 | CP002822150527 | -27.31 | O=C(NCC(NC(=O)C12CC1C2)C1CCCCC1)c1ccccc1 |
N#Cc1ccc(C(=O)NCC(NC(=O)C23CC2C3)C2CCCCC2)c(F)c1 | CP002083973275 | -27.01 | O=C(NCC(NC(=O)C12CC1C2)C1CCCCC1)c1ccccc1 |
CN(CC1CCN(C(=O)C23CC(C2)C3)CC1)C(=O)c1cc(C(F)(F)F)ncn1 | CP001136933404 | -35.66 | O=C(NCC1CCN(C(=O)C23CC(C2)C3)CC1)c1ccncn1 |
Cc1ncc(Cl)c(C(=O)NCC2CCN(C(=O)C34CC(C3)C4)CC2)n1 | CP003266826949 | -25.96 | O=C(NCC1CCN(C(=O)C23CC(C2)C3)CC1)c1ccncn1 |
CCN(CCNC(=O)c1cccc2c1CCN2)C(=O)c1cc(-c2ccco2)[nH]n1 | CP000321558835 | -29.36 | O=C(NCCNC(=O)c1cccc2c1CCN2)c1cc(-c2ccco2)[nH]n1 |
CN(CCCNc1ncnc2c1CCC2)C(=O)CNC(=O)N1CCCC1 | CP002060389891 | -27.11 | O=C(CNC(=O)N1CCCC1)NCCCNc1ncnc2c1CCC2 |
C=C1CC1C(=O)N1CCCCC(Nc2ncnc3c2nnn3CC2CC2)C1 | CP001450068551 | -24.82 | C=C1CC1C(=O)N1CCCCC(Nc2ncnc3c2nnn3CC2CC2)C1 |
c1coc(CN(CCN2CCOCC2)CC2CCC3(CCCCCC3)O2)c1 | CP000528528576 | -26.38 | c1coc(CN(CCN2CCOCC2)CC2CCC3(CCCCCC3)O2)c1 |
CSc1cc(C(=O)NCCC2(CNc3ncnc4c3CCC4)CC2)c(C)o1 | CP001358947315 | -28.46 | O=C(NCCC1(CNc2ncnc3c2CCC3)CC1)c1ccoc1 |
CC1(C)C(C(=O)N2CC(CO)(NC(=O)C3CCc4ccccc4O3)C2)C1(C)C | CP000845546544 | -25.55 | O=C(NC1CN(C(=O)C2CC2)C1)C1CCc2ccccc2O1 |
C=CCC1(NC(=O)C2CCc3ccccc3O2)CN(C(=O)[C@@H]2CC2(F)F)C1 | CP001849991941 | -25.23 | O=C(NC1CN(C(=O)C2CC2)C1)C1CCc2ccccc2O1 |
CC(C(=O)N1C2CCC1CN(C(=O)CCC1CCC(=O)NC1)CC2)=C1CC1 | CP002206787434 | null | O=C1CCC(CCC(=O)N2CCC3CCC(C2)N3C(=O)C=C2CC2)CN1 |
O=C(NCCN(c1ncc(C(F)F)cn1)C1CC1)C1CCCc2ncnn21 | CP001474731937 | -30.85 | O=C(NCCN(c1ncccn1)C1CC1)C1CCCc2ncnn21 |
CN1CCN(CC(=O)NCC2(F)CC(Nc3nc4cccc(F)c4o3)C2)CC1 | CP000428455034 | -52.04 | O=C(CN1CCNCC1)NCC1CC(Nc2nc3ccccc3o2)C1 |
CCc1c[nH]cc1C(=O)N1CC2C(CNC(=O)c3ccn4ccccc34)C2C1 | CP001074568778 | -25.16 | O=C(NCC1C2CN(C(=O)c3cc[nH]c3)CC12)c1ccn2ccccc12 |
O=C(NCC1CCN1C(=O)CC1CCc2ccccc2N1)C1Cc2ccccc21 | CP000177165872 | -27.73 | O=C(NCC1CCN1C(=O)CC1CCc2ccccc2N1)C1Cc2ccccc21 |
COCc1nnc(S(=O)(=O)Cc2ccc(OCc3ccc(F)cc3)cc2)[nH]1 | CP001283264255 | -34.06 | O=S(=O)(Cc1ccc(OCc2ccccc2)cc1)c1nnc[nH]1 |
CC1=NN(C)C(=O)C1CC(=O)NC[C@H]1CCCN1C(=O)Cn1cnc(C#N)n1 | CP000602110413 | -17.95 | O=C(CC1C=NNC1=O)NC[C@H]1CCCN1C(=O)Cn1cncn1 |
CCOc1cccc(C=CC(=O)NCC2=CCN(C(=O)C34CC3C4)CC2)c1 | CP001641958481 | -24.41 | O=C(C=Cc1ccccc1)NCC1=CCN(C(=O)C23CC2C3)CC1 |
Cc1cc2ncc(NC(=O)NCc3cc(C(F)F)on3)cn2n1 | CP001552046390 | -33.79 | O=C(NCc1ccon1)Nc1cnc2ccnn2c1 |
COC(=O)c1cnn2c1CN(C(=O)NCc1cccc3c1CCCN3)CC2 | CP001293171536 | -31.98 | O=C(NCc1cccc2c1CCCN2)N1CCn2nccc2C1 |
Cc1nc(C(=O)NCC2(Nc3cc4nnc(C)n4cn3)CCOCC2)co1 | CP001436251399 | -24.82 | O=C(NCC1(Nc2cc3nncn3cn2)CCOCC1)c1cocn1 |
CC(C)C[C@@H](Cn1cc(-c2cncnc2)nn1)NC(=O)c1c[nH]nc1C1CC1 | CP000242024688 | -22.4 | O=C(NCCn1cc(-c2cncnc2)nn1)c1c[nH]nc1C1CC1 |
CC(C)(C)c1noc(Cn2nnnc2N2CCC(F)(C(F)(F)F)CC2)n1 | CP002348543323 | -31.78 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCS(=O)(=O)C1CCN(c2nnnn2Cc2nc(C)no2)CC1 | CP003351712083 | -29.83 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCOC(=O)C1CCN(c2nnnn2Cc2nc(CSC)no2)CC1 | CP002421965078 | -28.27 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CC(C)CCC1CCN(c2nnnn2Cc2nc(C(C)(C)C)no2)CC1 | CP002348543192 | -27.67 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CC(C)(C)c1noc(Cn2nnnc2N2CCC(S(N)(=O)=O)CC2)n1 | CP002421965406 | -26.58 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCc1noc(Cn2nnnc2N2CCC(C(C)C)CC2)n1 | CP003479152654 | -26.57 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCC1(C(=O)OC(C)(C)C)CCCN(c2nnnn2Cc2nc(C)no2)C1 | CP001586416998 | -26.41 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCCCC1CCCN(c2nnnn2Cc2nc(COC)no2)C1 | CP003135929553 | -23.3 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
Cc1noc(Cn2nnnc2N2CCCC(CC(C)C)C2)n1 | CP003479056283 | -23.13 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CSCc1noc(Cn2nnnc2N2CCC(CC(F)(F)F)CC2)n1 | CP002421965137 | -21.91 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCc1noc(Cn2nnnc2N2CCC(OC)C(C)C2)n1 | CP003479152735 | -21.47 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
COCc1noc(Cn2nnnc2N2CCC(C(=O)OC)(C(F)F)CC2)n1 | CP001586663345 | -21.35 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CNS(=O)(=O)C1CCN(c2nnnn2Cc2nc(COC)no2)CC1 | CP002422031244 | -19.71 | c1noc(Cn2nnnc2N2CCCCC2)n1 |
CCc1occc1C(=O)N1CC([C@@H](C)NC(=O)c2ccn3ccnc3n2)C1 | CP002146484514 | -27.06 | O=C(NCC1CN(C(=O)c2ccoc2)C1)c1ccn2ccnc2n1 |
CCn1ccc(C(=O)NCC2CCCCN(C(=O)C3CC34CC(C)(C)C4)C2)n1 | CP000816098386 | -28.72 | O=C(NCC1CCCCN(C(=O)C2CC23CCC3)C1)c1cc[nH]n1 |
CC1(CNC(=O)c2cc3ncccn3n2)CCCN(Cc2cscn2)C1 | CP002341608427 | -42.78 | O=C(NCC1CCCN(Cc2cscn2)C1)c1cc2ncccn2n1 |
O=C(NC1CCCCCN(C(=O)C2CCC2)C1)[C@H]1Cc2ccccc2N1 | CP002802289653 | null | O=C(NC1CCCCCN(C(=O)C2CCC2)C1)[C@H]1Cc2ccccc2N1 |
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