| smiles,selfies,target | |
| c1cc2ccc3cccc4ccc(c1)c2c34,[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=C][C][Ring1][=N][=C][Ring1][O][Ring1][#Branch1],-1.6011446112145609 | |
| Cc1cc(=O)[nH]c(=S)[nH]1,[C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=S][NH1][Ring1][Branch2],0.2084825109465323 | |
| O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,[O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1],-0.016027378006073883 | |
| c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,[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][N][=C][Ring1][#Branch2][Ring1][=Branch1],-2.8219171323943573 | |
| C1=Cc2cccc3cccc1c23,[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][O][=C][Ring1][#Branch2][Ring1][=Branch1],-0.5289163484581484 | |
| CC1CO1,[C][C][C][O][Ring1][Ring1],1.101683491564013 | |
| CCN1c2ccccc2N(C)C(=S)c2cccnc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=S][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P],-0.8898740578517784 | |
| CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,[C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-0.5264970608616765 | |
| Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,[C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=C][Ring2][Ring1][#Branch1],-0.7635872453159374 | |
| O=CNC(N1C=CN(C(NC=O)C(Cl)(Cl)Cl)C=C1)C(Cl)(Cl)Cl,[O][=C][N][C][Branch2][Ring1][=Branch2][N][C][=C][N][Branch1][#C][C][Branch1][Ring2][N][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][=C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],-0.6402035778958629 | |
| COc1c2occc2cc2ccc(=O)oc12,[C][O][C][=C][O][C][=C][C][Ring1][Branch1][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=C][=Ring1][#Branch1],-0.38569452274700317 | |
| CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,[C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring2][=Branch1][C][=O][=O],-0.6256878523170305 | |
| Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,[C][C][=C][C][N][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C],-0.39585553065218576 | |
| c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,[C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][Ring2][Ring1][C],-2.05306753423554 | |
| CC12CC(=O)C3C(CCC4=CC(=O)CCC43C)C1CCC2=O,[C][C][C][C][=Branch1][C][=O][C][C][Branch1][P][C][C][C][=C][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P][C][C][C][Ring2][Ring1][Ring2][=O],-0.2966647391968317 | |
| c1ccc2c(c1)sc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-0.7321365065618005 | |
| C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,[C][#C][C][Branch1][C][O][C][C][C][C][C][C][C][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C][C][C][C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C],-1.2774439308066008 | |
| O=C(c1ccccc1)C(O)c1ccccc1,[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],0.008165497958646526 | |
| OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,[O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O],0.9758805365474663 | |
| CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,[C][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][Ring1][#Branch1][C][C][C][Ring1][O][Branch1][C][C][C][=C][C][Ring1][S][=O],-0.10796030667201174 | |
| O=Cc1ccc2c(c1)OCO2,[O][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1],0.5984716714978268 | |
| CC1CCCCC1NC(=O)Nc1ccccc1,[C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.6014949763523101 | |
| CC(=O)N(c1onc(C)c1C)S(=O)c1ccc(N)cc1,[C][C][=Branch1][C][=O][N][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1],-0.3498890663192167 | |
| CC(C)CNC(=O)N1CCNC1=O,[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O],0.3468657614647336 | |
| CNC(=O)Oc1ccccc1C1OCCO1,[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1],0.6275031226554912 | |
| CC1=C(C(=O)Nc2ccccc2)CCCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][#C],0.14848417855402543 | |
| Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O,[C][N][C][=Branch1][C][=O][O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O],0.022681223537478944 | |
| c1cc2c3c(cccc3c1)CC2,[C][=C][C][=C][C][=Branch1][#Branch2][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][#Branch2],-0.853100886385403 | |
| c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,[C][=C][C][=C][C][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][Ring1][=C][=C][Ring1][#Branch2][Ring1][=Branch1],-2.7207909108618256 | |
| Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],[N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N+1][Ring1][=N][O-1],0.4247668220711335 | |
| O=c1oc2ccccc2c(O)c1C1CCCc2ccccc21,[O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],0.013004073151590736 | |
| CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,[C][C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N],-2.485152298965448 | |
| Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,[C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C][C][Branch1][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][Branch1][C][C][C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][F],-2.1551614708066604 | |
| c1ccc2[nH]nnc2c1,[C][=C][C][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],1.0097505628980752 | |
| c1ccc2ocnc2c1,[C][=C][C][=C][O][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2],0.8258847055661994 | |
| CCOC(=O)c1cncn1C(C)c1ccccc1,[C][C][O][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9039059259113162 | |
| CCN1c2ccccc2C(=O)N(C)c2ccccc21,[C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P],-0.9106799311814378 | |
| O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,[O][=C][Branch1][=Branch2][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1],-0.8245532927470332 | |
| OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][C][O][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring2][O],1.2690981932398788 | |
| CC12CCc3c(ccc4cc(O)ccc34)C1CCC2=O,[C][C][C][C][C][=C][Branch1][S][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][O][Ring1][#Branch1][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-1.1482539731549932 | |
| ClC1=C(Cl)C(Cl)(C2(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl)C(Cl)=C1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][Branch2][Ring1][Branch1][C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][Branch1][C][Cl][=C][Ring2][Ring1][C][Cl],-2.134355597477 | |
| O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,[O][=C][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][#C][Branch1][C][Cl][C][Ring1][#Branch1][Branch1][C][Cl][C][Ring2][Ring1][C][Ring1][=C][Cl],-1.157447266021587 | |
| O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,[O][=C][C][Branch1][C][O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2],-0.10457330403695103 | |
| O=C1CSC(=S)N1,[O][=C][C][S][C][=Branch1][C][=S][N][Ring1][=Branch1],0.5307316187966092 | |
| O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,[O][=C][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Cl],-1.2256711762420989 | |
| ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][=C][C][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#Branch1][C][Ring1][=N][Branch1][C][Cl][C][Ring1][N][Branch1][C][Cl][Cl],-1.6645299462421288 | |
| CC(=O)Nc1nnc(S(N)(=O)=O)s1,[C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][S][Ring1][=Branch2],0.2452556824129075 | |
| CC1=C(C(=O)Nc2ccccc2)SCCO1,[C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][O][Ring1][#C],-0.13215318263673237 | |
| CN(C(=O)COc1nc2ccccc2s1)c1ccccc1,[C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.9706782635739448 | |
| CN(C(=O)NC(C)(C)c1ccccc1)c1ccccc1,[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.23376326168855843 | |
| Nc1nccs1,[N][C][=N][C][=C][S][Ring1][Branch1],1.2129707210017273 | |
| Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,[C][C][=C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1],-1.2595412025927073 | |
| OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,[O][C][C][Branch1][C][O][C][O][C][O][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Ring1][=Branch2][C][Ring1][N][O],0.49686159244600053 | |
| Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,[N][C][=N][C][Branch1][C][N][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][C][Ring1][=N][=N][Ring2][Ring1][C],0.22396595156395344 | |
| Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][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][C][Ring1][S][C],-0.44182199498515456 | |
| CN1CC(O)N(c2nnc(C(C)(C)C)s2)C1=O,[C][N][C][C][Branch1][C][O][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Ring1][#C][=O],0.47895886423210743 | |
| CCC1(C2=CCC3CCC2C3)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=N][C][=C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][S][=O],0.08267955592998562 | |
| CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,[C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][C][C][C][Branch1][P][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][Branch2][C][Ring1][P][Ring2][Ring1][=Branch1],-1.5184049754152167 | |
| CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O],-0.3479536362420393 | |
| c1ccc2c(c1)oc1ccccc12,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-0.8385851608065706 | |
| O=C(Nc1ccccc1)Nc1ccccc1,[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.13699175782967637 | |
| c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-2.594987955845279 | |
| COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,[C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][O][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][P],0.13106530785942666 | |
| c1cnc2c(c1)ccc1ncccc12,[C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][O],0.09042127623869618 | |
| OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,[O][C][C][O][C][Branch2][Ring2][#Branch2][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][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][#C][O],1.1887778450370068 | |
| CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c1nc(Cl)cc(OC)n1,[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][Branch1][Ring1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2],-0.8269725803435052 | |
| CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,[C][C][C][C][C][C][=Branch1][S][=C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][=O],-1.1685759889653584 | |
| Cc1cc(OC(=O)N(C)C)n(-c2ccccc2)n1,[C][C][C][=C][Branch1][O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][P],0.37589721262239817 | |
| OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,[O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F],-0.24344041207444664 | |
| Cc1c2ccccc2c(C)c2c1ccc1ccccc12,[C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2],-2.009520357499043 | |
| Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,[C][C][=N][N][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Ring2][Ring1][Ring1],-0.5918178259664216 | |
| Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,[C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][Ring1][Ring1],-0.1563460586014528 | |
| c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N],-2.8727221719202705 | |
| COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,[C][O][C][=C][C][Branch2][Branch1][#Branch2][C][C][=C][C][=C][Branch2][Ring2][N][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#Branch1][O][C][O][C][C][O][C][Branch1][C][C][O][C][Ring1][#Branch1][C][Branch1][C][O][C][Ring1][N][O][C][C][O][C][=Branch1][C][=O][C][Ring2][Ring1][N][Ring1][=Branch1][O][C][O][Ring2][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][#Branch1][O],-0.3406957734526231 | |
| O=c1[nH]cnc2nc[nH]c12,[O][=C][NH1][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1],0.2762225636477498 | |
| CC1COC2CC3(C)C(CC4C5C=C6CC(O)CCC6(C)CC5CCC43C)OC2C1,[C][C][C][O][C][C][C][Branch1][C][C][C][Branch2][Ring1][S][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][S][Ring2][Ring1][Ring2][C][O][C][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=N],-2.154677613287366 | |
| Cc1ccccc1-n1c(C)nc2ccccc2c1=O,[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O],-0.028123815988434088 | |
| CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,[C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][O][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch2],-2.7740152379842105 | |
| CCC1(c2ccccc2)CCC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=N][=O],0.2563844053566788 | |
| CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][Ring2][Ring1][Ring1],0.8404004311450317 | |
| CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,[C][C][=Branch1][C][=O][C][C][C][C][C][C][C][=C][C][C][Branch1][C][O][C][C][C][Ring1][#Branch1][Branch1][C][C][C][Ring1][N][C][C][C][Ring2][Ring1][Ring1][Ring1][S][C],-0.8627780367712915 | |
| Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc2ccccc2C)cc1,[C][C][=C][C][=C][Branch2][Ring1][=C][O][P][=Branch1][C][=O][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][=Branch2],-1.5208242630116886 | |
| CSc1nnc(C(C)(C)C)c(=O)n1N,[C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][O][N],0.2970284369774092 | |
| Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,[N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O],0.4436372653236155 | |
| O=C1NC(=O)C2(CC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][#Branch2],0.4746041465584578 | |
| c1ccc2c(c1)CCC2,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],-0.08376743070729133 | |
| c1ccc2cnccc2c1,[C][=C][C][=C][C][=N][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],0.6855660249708205 | |
| OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O,[O][C][C][O][C][Branch1][P][N][C][=N][C][=C][Branch1][C][O][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][Branch1][C][O][C][Ring1][S][O],0.7920146792155907 | |
| Clc1c(Cl)c(Cl)c2nccnc2c1Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][N][Cl],-1.2401869018209308 | |
| c1ccc(C2CO2)cc1,[C][=C][C][=C][Branch1][=Branch1][C][C][O][Ring1][Ring1][C][=C][Ring1][=Branch2],0.612987397076659 | |
| CCC(=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],-0.5821406755805336 | |
| c1ccc2c(c1)-c1cccc3cccc-2c13,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1],-1.5159856878187448 | |
| CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,[C][C][Branch1][C][C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2],-1.9398448747206478 | |
| CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,[C][C][C][C][C][O][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][O][Ring2][Ring1][Ring1],-0.30295488694765915 | |
| O=C1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)N1,[O][=C][C][N][Branch1][P][N][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][S],-0.24827898726739064 | |
| NC(=O)c1cnccn1,[N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1],1.0644264625783433 | |
| O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21,[O][=C][C][Branch1][C][O][=C][Branch2][Ring1][=Branch1][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2],-1.4825995189874304 | |
| O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,[O][=C][Branch1][=C][C][N][C][=C][N][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1],0.02751979873042294 | |
| CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Ring1][=C][=O],0.33718861107884535 | |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],[C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],-0.9160023638936763 | |
| O=C1NC(=O)C2(CCC2)C(=O)N1,[O][=C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][N][Ring1][O],0.5863752335154664 | |
| CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,[C][C][C][O][P][=Branch1][C][=S][Branch1][Branch1][O][C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C],-0.6208492771240866 | |
| c1ccc(Nc2ccccc2)cc1,[C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N],-0.3082773196598975 | |
| ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,[Cl][C][Branch1][C][Cl][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1],-1.951457455183714 | |
| O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,[O][=C][NH1][C][=C][Branch1][S][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][=C],-0.835682015690804 | |
| CCC1(c2ccccc2)C(=O)NCNC1=O,[C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][N][C][Ring1][=N][=O],0.1097755770104726 | |
| O=C1CCCN1,[O][=C][C][C][C][N][Ring1][Branch1],1.9048869735927334 | |
| C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,[C][=C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Ring1][=C][C][Ring2][Ring1][C][=O][O][Ring2][Ring1][#Branch2],-0.751490807333577 | |
| ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,[Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][C][C][Branch1][Branch2][C][O][C][Ring1][=Branch1][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][=C][Branch1][C][Cl][C][Ring1][=N][Branch1][C][Cl][Cl],-1.6563043684141237 | |
| c1ccsc1,[C][C][=C][S][C][=Ring1][Branch1],0.7436289272861496 | |
| c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][Ring1][#Branch2][Ring1][=C],-2.420799248899291 | |
| Cc1occc1C(=O)Nc1ccccc1,[C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],-0.20957038572383782 | |
| N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,[N][#C][C][Branch2][Ring2][#Branch2][O][C][O][C][Branch2][Ring1][=Branch1][C][O][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][#Branch2][O][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],1.0145891380910192 | |