| smiles,selfies,target | |
| Nc1ncnc2nc[nH]c12,[N][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],0.36138148704356576 | |
| Nc1nc(O)nc2nc[nH]c12,[N][C][=N][C][Branch1][C][O][=N][C][N][=C][NH1][C][Ring1][#Branch2][=Ring1][Branch1],-0.2584399951725732 | |
| O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][=Branch2][F],-2.1353233125155895 | |
| O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,[O][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.5256628382046327 | |
| CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring1][P][Ring2][Ring1][#Branch1][C],-1.2014783002773781 | |
| CC(=O)C1(C)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,[C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][C][=C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][=N][C][C][C][Ring1][P][Ring2][Ring1][Branch1][C],-1.1627696987338252 | |
| CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.6256878523170305 | |
| CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.7427813719862777 | |
| CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][N][=C][Branch1][C][Cl][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][=Branch2],-0.3827913776312366 | |
| Nc1nc[nH]n1,[N][C][N][=C][NH1][N][=Ring1][Branch1],1.6397330530193968 | |
| CC12CCC(CC1)C(C)(C)O2,[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],0.5936330963048826 | |
| CC12CCC(CC1)C(C)(C)O2,[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][Ring1][#Branch2],0.5452473443754415 | |
| Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,[N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][Ring1][S],-0.10989573674918938 | |
| Cc1cc(S(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)C(F)(F)F,[C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],-0.45149914537104274 | |
| CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,[C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][=C][Branch1][C][Cl][C][=C][Ring1][P][Cl],-1.3688930019532444 | |
| CN(C)C(=O)Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][C][Ring1][=Branch2][=O][C][Branch1][C][Cl][=C][Ring1][P],-0.7069759155584915 | |
| c1ccnnc1,[C][=C][C][=N][N][=C][Ring1][=Branch1],1.9194026991715658 | |
| CCN(CC)C(=O)CSc1ccc(Cl)nn1,[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][N][=N][Ring1][#Branch1],0.5568599248385074 | |
| Cc1ccc2c(c1)Oc1ncc(N)cc1C(=O)N2C,[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C][C],-0.08521900326517462 | |
| CN1C(=O)c2cccnc2Oc2ccccc21,[C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S],-0.38956538290135845 | |
| Oc1ccc2c(c1)CCCC2,[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],0.4242829645518391 | |
| c1ccc2c(c1)CCCC2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1],-0.7272979313688566 | |
| C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,[C][=C][C][C][Branch1][Branch2][C][Branch1][C][C][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][=N][=O],-0.28698758881094344 | |
| CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,[C][C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][Ring1][#Branch2][=O],-0.23860183688150244 | |
| CC1CCC(C(C)C)C(=O)C1,[C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2],0.25009425760585147 | |
| O=C1CCCCC1,[O][=C][C][C][C][C][C][Ring1][=Branch1],1.096844916371069 | |
| CC12CCC(CC1=O)C2(C)C,[C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C],0.4387986901306714 | |
| CC12CCC(C1)C(C)(C)C2=O,[C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O],0.49202301725305647 | |
| Cc1cccc2c1Cc1ccccc1-2,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2],-1.1385768227691049 | |
| c1ccc2c(c1)Cc1ccccc1-2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-1.0321281685243349 | |
| COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring1][P],-0.9377759522619247 | |
| CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,[C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S],-0.8540686014239918 | |
| NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][C][Branch1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][C][=C][Ring1][P][Cl],-0.28263287113729385 | |
| COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][C][=C][Branch1][N][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring2],-1.63065991989152 | |
| O=C1NC(=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][#Branch1],1.1936164202299508 | |
| CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][Ring1][P],0.28348042643716576 | |
| O=C1c2ccccc2C(=O)c2ccccc21,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C],-1.124061097190273 | |
| Cc1cc(C(=O)NNCc2ccccc2)no1,[C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][S],0.1963860729641721 | |
| CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1],-0.3595662167051049 | |
| c1ccc(NNc2ccccc2)cc1,[C][=C][C][=C][Branch1][O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.025704528391962092 | |
| O=C(c1ccccc1)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.12247603225084416 | |
| O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,[O][=C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2],-0.36440479189804914 | |
| O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C],-0.05570369458821564 | |
| O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,[O][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1],-0.28698758881094344 | |
| COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,[C][O][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][Ring1][Branch2][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][C][Ring1][=C][=O],-0.18344207968193998 | |
| C1=CCCCCC1,[C][=C][C][C][C][C][C][Ring1][#Branch1],-0.15150748340850878 | |
| COC(=O)c1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch2][Ring1][C][C][O][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O],1.0281371486312627 | |
| ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],-1.9321031544119374 | |
| CC(=O)SC1CC2=CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,[C][C][=Branch1][C][=O][S][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][Branch1][#C][C][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][Ring1][#C],-0.6319780000678578 | |
| COC1=CC2OC3C=CC(O)=CC3C(=O)C2C(O)=C1,[C][O][C][=C][C][O][C][C][=C][C][Branch1][C][O][=C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][N][C][Branch1][C][O][=C][Ring1][P],-0.036833251335733584 | |
| O=C1c2ccccc2Cc2ccccc2N1CCF,[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][F],-0.9348728071461585 | |
| CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][S][C][Ring1][Ring1][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],-1.230509751435043 | |
| OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][Branch1][Ring1][C][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],1.7694068681902988 | |
| c1ccc(N=Nc2ccccc2)cc1,[C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C],-0.7660065329124094 | |
| c1ccc2c(c1)Cc1c-2ccc2ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1],-1.8450088009389434 | |
| O=C1NCCN1c1ncc([N+](=O)[O-])s1,[O][=C][N][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][S][Ring1][Branch2],-0.1708617841802852 | |
| c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#C][C][Ring1][=Branch1][=C][Ring1][#Branch2][Ring1][=C],-2.3869292225486824 | |
| C1CCC2CCCCC2C1,[C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2],-1.124061097190273 | |
| CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,[C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C],-0.9755168387668888 | |
| ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][C][Ring1][#Branch2][Branch1][C][Cl][C][Ring1][S][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring2][Ring1][C][Ring1][=C][Cl],-1.9030717032542726 | |
| O=C1NC(=O)C2(CCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][N],0.25057811512514583 | |
| O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,[O][=C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][C],0.09235670631587382 | |
| Cc1cccc2sc3nncn3c12,[C][C][=C][C][=C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][N][=Ring1][Branch2],0.3855743630082864 | |
| C1=CCC=CC1,[C][=C][C][C][=C][C][Ring1][=Branch1],0.3904129382012304 | |
| COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,[C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P],-0.4902077469145956 | |
| CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.39827481824865774 | |
| O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.7635872453159374 | |
| c1ccc2c(c1)CCN2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1],0.8839476078815285 | |
| O=C1NC(=O)C2C3C(C(O)(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,[O][=C][N][C][=Branch1][C][=O][C][C][C][Branch2][Ring1][#Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch2][Ring1][Branch2][C][Ring2][Ring1][Ring1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring2][=Branch1][Ring2][Ring2][C],-0.5148844803986106 | |
| CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,[C][C][C][C][C][C][Branch1][P][C][C][C][C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][O],-0.9077767860656716 | |
| Nc1nc2[nH]cnc2c(=O)[nH]1,[N][C][=N][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring1][#Branch2],-0.346502063684156 | |
| CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,[C][C][Branch1][C][C][O][C][C][C][C][C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][Branch1][C][F][C][Branch1][C][O][C][C][Ring2][Ring1][C][Branch1][C][C][C][Ring2][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][C][O][O][Ring2][Ring1][=C],-0.6982664802111918 | |
| c1ccc2[nH]ncc2c1,[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2],0.34202718627178935 | |
| CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],[C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1],-1.8933945528683847 | |
| NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][=C][N][S][Ring1][=Branch2][=Branch1][C][=O][=O],-0.08860600590023533 | |
| O=C1NC(=O)C2(CCCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][=C],-0.14570119317697586 | |
| CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,[C][C][=C][Branch1][P][C][=Branch1][Ring1][=C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1],-1.0079352925596143 | |
| c1ccc2c(c1)c1ccccc1c1ccccc21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1],-1.8672662468264862 | |
| C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,[C][=C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O],-0.995838854577254 | |
| NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O],-0.3498890663192167 | |
| O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,[O][=C][NH1][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][NH1][Ring1][O],-0.5144006228793162 | |
| c1ccc2c(c1)Cc1cc3ccccc3cc1-2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][=C],-2.503055027179341 | |
| CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],-0.7302010764846232 | |
| O=C1NC(=O)C2(CCCCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N],-0.09344458109317955 | |
| c1ccc2cc3cc4ccccc4cc3cc2c1,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C],-2.7740152379842105 | |
| CCN1c2ncccc2C(=S)N(C)c2cccnc21,[C][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=S][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-0.8550363164625809 | |
| O=C1CCC(=O)N1,[O][=C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1],1.5323166837360378 | |
| c1ccc2c(c1)[nH]c1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-1.1627696987338252 | |
| c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,[C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2],-1.2256711762420989 | |
| O=C1C=C2CC3(O)COc4c(ccc(O)c4O)C3=C2C=C1O,[O][=C][C][=C][C][C][Branch1][C][O][C][O][C][=C][Branch1][O][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Ring1][=N][=C][Ring1][S][C][=C][Ring2][Ring1][Ring2][O],0.08074412585280798 | |
| c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][#C][=C][Ring1][#Branch2][Ring1][=Branch1],-2.4837007264075646 | |
| COc1c2occc2c(OC)c2c(=O)cc(C)oc12,[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Ring1][P][=Ring1][Branch2],-0.0745741378406977 | |
| O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1],-1.47485779867872 | |
| c1ccc2c(c1)cnc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.042035524309255355 | |
| O=C1NC(=O)C2C=CC=CC12,[O][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Ring1][#Branch2][Ring1][=Branch1],-0.031510818623495016 | |
| COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC,[C][O][C][=C][C][=C][Branch1][C][N][N][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C],-0.3731142272453484 | |
| CC1(C)C2CCC1(C)C(O)C2,[C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][C][O][C][Ring1][Branch2],0.26460998318468393 | |
| CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,[C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][Ring2][Ring1][C][=O],-0.3247284753159076 | |
| O=C1NC(=O)C(O)(C2(O)C(=O)NC(=O)NC2=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring1][Ring1][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1],0.4242829645518391 | |
| C1=CCCC1,[C][=C][C][C][C][Ring1][Branch1],0.37105863742945394 | |
| CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,[C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][Cl][C][=C][Ring1][O][N][Ring1][S],-0.20473181053089382 | |
| OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,[O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],-0.7321365065618005 | |
| O=c1[nH]cnc2[nH]ncc12,[O][=C][NH1][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1],0.29073828922658196 | |
| c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][C][C][Ring1][S][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],-3.128198942107719 | |
| CN(C)C(=O)NC1CC2CC1C1CCCC21,[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch2][Ring1][Branch1],-0.14715276573485914 | |
| COC1=C(OC)C2C(=O)OCC2C=C1,[C][O][C][=C][Branch1][Ring1][O][C][C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][Ring1][N],0.4683139988076304 | |
| c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=C][Ring1][#C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],-2.9762676810492743 | |
| CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,[C][C][C][C][Ring1][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][=O],-0.9353566646654526 | |
| CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,[C][C][C][C][C][C][Branch1][P][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O],-0.606333551545254 | |
| O=C1NC(=O)C(=O)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][=Branch2],0.7823375288297024 | |
| OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F],0.5162158932177769 | |
| O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,[O][=C][C][Branch1][C][Cl][C][Branch1][Ring1][C][Cl][C][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2],-0.571011952636762 | |
| CC1(C)CON(Cc2ccccc2Cl)C1=O,[C][C][Branch1][C][C][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O],0.2559005478373844 | |