index
int64 0
249k
| smiles
stringlengths 10
110
| selfies
stringlengths 32
404
| logP
float64 -6.88
8.25
| qed
float64 0.11
0.95
| SAS
float64 1.13
7.29
|
|---|---|---|---|---|---|
1,100 | Cc1cccc(O[C@H](C)C(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1
| [C][C][=C][C][=C][C][Branch2][Ring1][O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | 1.45572 | 0.92257 | 3.127091 |
1,101 | C[NH+]1CC[C@@H](NC(=O)NCCS(C)(=O)=O)[C@@H]1c1ccc(Cl)cc1
| [C][NH1+1][C][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][N][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 0.0119 | 0.711584 | 4.239814 |
1,102 | CCCCN1C(=O)/C(=N\NC(=O)COc2cccc3ccccc23)c2ccccc21
| [C][C][C][C][N][C][=Branch1][C][=O][/C][=Branch2][Ring1][#Branch1][=N][\N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch2] | 3.8858 | 0.590979 | 2.189027 |
1,103 | C[C@@H](CS(C)(=O)=O)NC(=O)CCN1C(=O)CCc2ccccc21
| [C][C@@H1][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | 0.9052 | 0.848009 | 2.696641 |
1,104 | CCC[NH2+][C@H]1[C@H](S(=O)(=O)C(C)C)CCC1(C)C
| [C][C][C][NH2+1][C@H1][C@H1][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][O][Branch1][C][C][C] | 1.3402 | 0.821635 | 4.866813 |
1,105 | Cc1ccc(CCNC(=O)c2cc(C)c3c(=O)[nH]c([O-])nc3n2)cc1
| [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=N][Ring1][=N][C][=C][Ring2][Ring1][Branch2] | 0.98104 | 0.747675 | 2.760722 |
1,106 | CC(C)NS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
| [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S] | 3.279 | 0.852035 | 1.671072 |
1,107 | Cn1ncc2c1CCC[C@H]2NC(=O)NC[C@H](O)COc1ccc(F)cc1
| [C][N][N][=C][C][=C][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 1.6757 | 0.735417 | 3.109009 |
1,108 | CC[S@@](=O)[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(-n2cncn2)c(F)c1
| [C][C][S@@][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | 2.216 | 0.884881 | 3.622358 |
1,109 | CC(=O)c1cccc(C[NH+]2CC[C@]3(CCC[NH+](Cc4cccc(C)c4)C3)C2)c1
| [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][NH1+1][C][C][C@][Branch2][Ring1][=Branch1][C][C][C][NH1+1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | 1.85152 | 0.768375 | 5.416816 |
1,110 | CCC1(CC)C(=O)NC(=NNC(N)=S)NC1=O
| [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][N][C][Branch1][C][N][=S][N][C][Ring1][=C][=O] | -0.857 | 0.31304 | 3.510085 |
1,111 | CC[C@H](NC(=O)N[C@H](c1ccccc1)C(C)(C)C)c1c(C)nn(C)c1C
| [C][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | 4.57464 | 0.787643 | 3.211657 |
1,112 | COc1cccc(N[C@@H]2CCS(=O)(=O)C2)c1
| [C][O][C][=C][C][=C][C][Branch1][#C][N][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][=C] | 1.2942 | 0.876051 | 2.471005 |
1,113 | O=S(=O)([N-]c1ccc2nc(C3CC3)oc2c1)c1ccc(Cl)cc1
| [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N-1][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 4.7527 | 0.651821 | 3.177854 |
1,114 | COC(=O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1
| [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][C@@H1][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][C][=C][C][C@H1][Ring1][Branch1][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | 4.2079 | 0.37268 | 3.298433 |
1,115 | O=C(NCc1ncc(-c2ccccc2)o1)N[C@@H]1CCC[C@@H]1CO
| [O][=C][Branch2][Ring1][Ring2][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][O] | 2.3018 | 0.791149 | 3.027471 |
1,116 | O=c1[nH]c2ccc(-c3csc(NC[C@H]4CCCO4)n3)cc2[nH]1
| [O][=C][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][NH1][Ring2][Ring1][Branch1] | 2.5706 | 0.689094 | 2.911869 |
1,117 | C[NH2+][C@H](c1ccc(OC)c(C)c1)[C@@]1(C)CCCO1
| [C][NH2+1][C@H1][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1] | 1.80702 | 0.890388 | 4.110508 |
1,118 | FC(F)(F)c1[nH]nc2c1CN(Cc1ccccc1)CC2
| [F][C][Branch1][C][F][Branch1][C][F][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | 2.9868 | 0.908131 | 2.531719 |
1,119 | CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
| [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | 3.4767 | 0.679248 | 2.060393 |
1,120 | CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1
| [C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch2][S][Ring2][Ring1][Ring1] | 0.2825 | 0.804801 | 3.66224 |
1,121 | COc1c(C)cccc1CN1CCO[C@@H](c2cc(C(=O)N(C)CCO)c3ccccc3n2)C1
| [C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][C][O][C@@H1][Branch2][Ring1][N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][C][Ring2][Ring1][#Branch1] | 3.18962 | 0.588446 | 3.046903 |
1,122 | Cc1ccc(F)c(Br)n1
| [C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=N][Ring1][Branch2] | 2.29162 | 0.572587 | 2.441051 |
1,123 | Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnc(-c2ccccc2)s1
| [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | 4.27902 | 0.544498 | 2.198533 |
1,124 | [NH3+]C1CC(c2ccccc2F)C1
| [NH3+1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][O] | 1.3136 | 0.658558 | 2.855676 |
1,125 | O=C(CS(=O)(=O)C1CCCC1)NCc1cc(F)cc(F)c1
| [O][=C][Branch1][S][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | 1.9384 | 0.907686 | 2.373022 |
1,126 | C[C@H]1CCOCCN1C(=O)NCc1ccc(-n2ccnc2)nc1
| [C][C@H1][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | 1.5877 | 0.941688 | 2.939479 |
1,127 | CCc1cc(=O)oc2cc(C)cc(O[C@H](C)C(=O)NCc3cccnc3)c12
| [C][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2] | 3.14252 | 0.668759 | 2.795484 |
1,128 | Cc1cc(Br)ccc1N1C[C@H](C)CS1(=O)=O
| [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][C@H1][Branch1][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O] | 2.54342 | 0.797918 | 3.213165 |
1,129 | Cc1nc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc1C(=O)OCC(C)C
| [C][C][N][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O][S][C][=Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | 3.71592 | 0.562343 | 2.474703 |
1,130 | O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)c1ccccn1
| [O][=C][Branch2][Ring1][Ring2][N][C@H1][C][C@@H1][C][C][C][C][=C][C][=C][C][Ring1][O][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | 3.3763 | 0.897074 | 3.081625 |
1,131 | CC(C)[C@@H]1C(=O)NCC[NH+]1Cc1cc(F)cc(F)c1
| [C][C][Branch1][C][C][C@@H1][C][=Branch1][C][=O][N][C][C][NH1+1][Ring1][#Branch1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | 0.5041 | 0.839743 | 4.492434 |
1,132 | CC[C@H](C)NC(=O)c1sc(C)cc1OC
| [C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][O][C] | 2.59342 | 0.856005 | 2.653327 |
1,133 | C=CCN(C(=O)c1cccc(NC(C)=O)c1)c1nc(-c2ccccc2)cs1
| [C][=C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O] | 4.6013 | 0.610434 | 2.180023 |
1,134 | O=C(N[C@@H](C(=O)[O-])c1ccccc1)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1
| [O][=C][Branch2][Ring1][C][N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | 0.2047 | 0.574293 | 3.978714 |
1,135 | Cc1ccc(Oc2cccc(C(=O)Nc3nccs3)c2)nn1
| [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][=C][N][=N][Ring2][Ring1][Branch1] | 3.28612 | 0.786029 | 2.198956 |
1,136 | CCCCC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
| [C][C][C][C][C][=Branch1][C][=O][O][C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][NH1][Ring1][S] | 3.885 | 0.667559 | 2.225868 |
1,137 | Cc1nc(-c2cnn(C)c2)sc1C(=O)Oc1cc(F)cc(Br)c1
| [C][C][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | 3.97282 | 0.479486 | 2.535924 |
1,138 | CC(=O)Oc1ccc(C(=O)NNC(=O)c2cccnc2)cc1
| [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | 1.0817 | 0.50865 | 1.845505 |
1,139 | Cc1c(F)cccc1NC(=O)NCCCC[NH+]1CCC[C@@H](C)C1
| [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1] | 2.35062 | 0.692522 | 4.049522 |
1,140 | Cc1cn2c([nH+]1)CC[C@H](NS(=O)(=O)N1CCO[C@H](C)C1)C2
| [C][C][=C][N][C][=Branch1][Ring2][=NH1+1][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] | -0.51948 | 0.847771 | 4.55433 |
1,141 | NC(=O)c1ccsc1NC(=O)COC(=O)c1cccc(-n2cccc2)c1
| [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O] | 2.4332 | 0.651232 | 2.268862 |
1,142 | Cc1cc(C(=O)NCC2CCN(C(=O)Cc3cccs3)CC2)no1
| [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=C][=N][O][Ring2][Ring1][#Branch1] | 2.25562 | 0.902062 | 2.319328 |
1,143 | CCc1nc2n(n1)[C@@H](CC(=O)Nc1ccccc1OC)C(=O)N2
| [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C@@H1][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1] | 1.3711 | 0.877462 | 3.141642 |
1,144 | N#Cc1cccc(NS(=O)(=O)c2ccccc2F)c1
| [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P] | 2.49818 | 0.934856 | 1.844798 |
1,145 | Fc1cccc([C@H](C[NH2+]C2CC2)Cc2cccs2)c1
| [F][C][=C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][Branch2][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | 2.9393 | 0.827638 | 3.677677 |
1,146 | CC(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1
| [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2] | 2.74268 | 0.679092 | 2.365585 |
1,147 | CNC(=O)CN1CCN(C(=O)c2nc(C)n[nH]2)CC1
| [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][C][Ring1][=C] | -1.38308 | 0.74314 | 2.60879 |
1,148 | C[C@H]1CC[C@H]([C@H](O)C2([NH+]3CCCC3)CCCC2)C[C@@H]1C
| [C][C@H1][C][C][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][O][C][Branch1][Branch2][NH1+1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][C] | 2.4111 | 0.815285 | 5.230385 |
1,149 | CC(C)(C)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(S(C)(=O)=O)cc3s2)cc1
| [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][Ring2][Ring1][=N] | 5.2393 | 0.376776 | 2.380636 |
1,150 | CC(C)c1ccc([C@H]2C[C@@H]2C(=O)N2CCN(CC(N)=O)CC2)cc1
| [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | 1.543 | 0.899281 | 2.836871 |
1,151 | Cc1ccc(C)c(N2C[C@@H](C(=O)Nc3nnc(CCNC(=O)c4ccccc4Cl)s3)CC2=O)c1
| [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][O][N][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][P][C][C][Ring2][Ring1][=Branch2][=O][=C][Ring2][Ring1][P] | 3.77244 | 0.501393 | 2.822181 |
1,152 | Cc1ccc([N+](=O)[O-])c(C)c1OCC(N)=O
| [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][C][=C][Ring1][#Branch2][O][C][C][Branch1][C][N][=O] | 1.07574 | 0.619038 | 2.174322 |
1,153 | O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(-n2cc(Br)cn2)nn1
| [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][O][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][N][=N][Ring1][N] | 2.3169 | 0.527335 | 2.501925 |
1,154 | COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | 1.3139 | 0.881873 | 1.905885 |
1,155 | Cc1cccc(NC(=O)Nc2cc(NC(=O)Nc3cccc(C)c3)c(C)nc2C)c1
| [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=N] | 5.60328 | 0.445081 | 2.191821 |
1,156 | C=CC[NH+](CC(=O)[O-])[C@H](C)c1ccc(F)cc1O
| [C][=C][C][NH1+1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O] | -0.5869 | 0.693854 | 4.810628 |
1,157 | COCC[N+]1=C(C)C[C@@H](C(=O)CSc2nccc([O-])n2)[C@H]1C
| [C][O][C][C][N+1][=C][Branch1][C][C][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch1][C][O-1][=N][Ring1][#Branch1][C@H1][Ring1][P][C] | 0.7396 | 0.425409 | 4.651625 |
1,158 | CC(C)[NH+]1CCC(N2CCN(CC3=c4ccccc4=[NH+]C3)C[C@@H]2CCO)CC1
| [C][C][Branch1][C][C][NH1+1][C][C][C][Branch2][Ring1][N][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=NH1+1][C][Ring1][=Branch2][C][C@@H1][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch2] | -2.6246 | 0.528555 | 4.834779 |
1,159 | Cc1nc(C[C@H]([NH3+])[C@@H]2COc3ccccc3C2)sc1C
| [C][C][N][=C][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][NH3+1][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][S][C][=Ring2][Ring1][C][C] | 2.16424 | 0.944268 | 3.803411 |
1,160 | CNC(=O)Cn1ccc2ccc(NC(=O)Cc3cccc([N+](=O)[O-])c3)cc21
| [C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | 2.4767 | 0.51574 | 2.232117 |
1,161 | Cc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CC(O)C3)[C@H]4C2=O)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][C@H1][Ring1][=C][C][Ring1][P][=O][C][=C][Ring2][Ring1][#Branch2] | 0.52262 | 0.802758 | 4.866938 |
1,162 | CCn1nc(C)cc1C(=O)Nc1nc(-c2ccco2)cs1
| [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][S][Ring1][#Branch2] | 3.18022 | 0.791423 | 2.363298 |
1,163 | O=C(c1ccc(-c2ccccc2)cc1)N1CCN=C1SCc1cccc(F)c1
| [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | 5.2379 | 0.588076 | 2.16642 |
1,164 | COc1ccc(OCCCC(=O)N[C@@H]2CCOc3ccccc32)cc1
| [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | 3.4942 | 0.76586 | 2.381673 |
1,165 | CCn1c(CC[NH3+])nnc1Sc1ncnc2ccc(F)cc12
| [C][C][N][C][Branch1][Ring2][C][C][NH3+1][=N][N][=C][Ring1][Branch2][S][C][=N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][#Branch1] | 1.3159 | 0.725029 | 3.046093 |
1,166 | CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N(C)Cc1ccccc1F
| [C][C][Branch1][C][C][C@H1][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | 2.9263 | 0.775732 | 2.604792 |
1,167 | CC[C@H](C(=O)Nc1cc(Cl)cc(Br)c1O)N1CCCC1=O
| [C][C][C@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][N][C][C][C][C][Ring1][Branch1][=O] | 3.1476 | 0.783477 | 2.962416 |
1,168 | Cn1ncnc1NC(=O)NCCCC[NH+]1CCCC1
| [C][N][N][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1] | -0.6045 | 0.627406 | 4.087834 |
1,169 | C[C@H](Nc1cc(F)cc(F)c1)c1cc(F)ccc1O
| [C][C@H1][Branch1][S][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O] | 3.9826 | 0.850364 | 2.544691 |
1,170 | C=CCNC(=O)/C(C#N)=C\c1ccc(OCC)cc1
| [C][=C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | 2.29448 | 0.483164 | 2.185461 |
1,171 | CC(C)[C@H](NC(=O)c1cccs1)C(=O)NN1CCOCC1
| [C][C][Branch1][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][N][C][C][O][C][C][Ring1][=Branch1] | 0.8659 | 0.859372 | 2.822334 |
1,172 | C[C@H]1COC2(CCN(Cc3cc4ccccc4s3)CC2)O1
| [C][C@H1][C][O][C][Branch2][Ring1][Branch2][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][O][Ring2][Ring1][Ring2] | 3.6287 | 0.823553 | 3.477536 |
1,173 | Cc1cc(CCl)cnc1N(C)c1ccccc1
| [C][C][=C][C][Branch1][Ring1][C][Cl][=C][N][=C][Ring1][Branch2][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 3.89672 | 0.738971 | 2.260229 |
1,174 | CC[NH2+]Cc1ccc(OCC(=O)Nc2ccccc2)cc1
| [C][C][NH2+1][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | 1.7874 | 0.820467 | 2.452173 |
1,175 | CN(c1cc(C[NH3+])ccn1)C1CCCC1
| [C][N][Branch1][=N][C][=C][C][Branch1][Ring1][C][NH3+1][=C][C][=N][Ring1][Branch2][C][C][C][C][C][Ring1][Branch1] | 1.2023 | 0.817219 | 3.077361 |
1,176 | C=C1c2ccccc2C(=O)N1CC(=O)Nc1cccc(C(=O)NCCC)c1
| [C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Ring1][N] | 2.8916 | 0.821586 | 2.029963 |
1,177 | CC(C)NC(=O)CCNC(=O)[C@@H]1C[C@@H]1c1cccc2ccccc12
| [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | 2.9742 | 0.849664 | 2.762229 |
1,178 | C[C@H]1CC(N)=C(C#N)C1(C#N)C#N
| [C][C@H1][C][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][Branch2][Branch1][Ring1][C][#N][C][#N] | 0.79614 | 0.593248 | 4.248329 |
1,179 | CC(=O)N[C@@H](CC(=O)N[C@H](C(N)=O)C(C)(C)C)c1c(F)cccc1F
| [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | 1.5483 | 0.72811 | 3.238412 |
1,180 | O=C(Cc1ccc2ccccc2c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
| [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | 3.5982 | 0.648858 | 2.543574 |
1,181 | C[C@H]1CCC[C@H](NC(=O)CN2CC[NH+](C/C=C/c3ccco3)CC2)C1
| [C][C@H1][C][C][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][C][NH1+1][Branch1][O][C][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C][C][Ring2][Ring1][Branch2] | 1.1882 | 0.823514 | 4.283706 |
1,182 | CC[C@@](C)(C[NH3+])[C@](C)(O)Cc1ccc(OC)cc1
| [C][C][C@@][Branch1][C][C][Branch1][Ring1][C][NH3+1][C@][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 1.6469 | 0.815308 | 3.703971 |
1,183 | CS(=O)(=O)NCC[NH2+]Cc1ccc(C(=O)[O-])cn1
| [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH2+1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=N][Ring1][=Branch2] | -2.9423 | 0.537898 | 3.964354 |
1,184 | Cc1cnn(CCCNC(=O)N2CCCC[C@H](N3CC[NH+](C)CC3)C2)c1
| [C][C][C][=N][N][Branch2][Ring1][#C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch1][N][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring1][=C][C][=Ring2][Ring1][=Branch2] | -0.02398 | 0.744123 | 3.8441 |
1,185 | Cc1ccccc1CC(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C
| [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | 3.05322 | 0.91112 | 2.560858 |
1,186 | Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)N(C)Cc2cccc(Cl)c2)cc1
| [C][C][=C][C][=C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | 3.46012 | 0.747161 | 2.497135 |
1,187 | CC(C)CC[C@@H](C)NC(=O)Nc1ccc([S@@](C)=O)c(F)c1
| [C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][Branch1][C][F][=C][Ring1][#Branch2] | 3.5093 | 0.82475 | 3.14913 |
1,188 | Fc1cccc(Oc2nc(-c3ccncc3)nc3c2CCC3)c1F
| [F][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][F] | 4.0978 | 0.700063 | 2.408188 |
1,189 | Cc1ccc(NC(=O)NC(=O)COC(=O)c2ccc(-n3cccc3)cc2)c(C)c1
| [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][N] | 3.59924 | 0.634224 | 2.10118 |
1,190 | COc1cccc(CNC(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)c1
| [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O][O][Ring1][S][=C][Ring2][Ring1][N] | 4.25184 | 0.415107 | 2.334055 |
1,191 | NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCC2
| [N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=C][Ring2][Ring1][#Branch1][C][C][C][Ring1][Branch1] | 2.3328 | 0.5694 | 2.404564 |
1,192 | O=C(C=C1CCSCC1)NC[C@H](O)C[NH+]1CCc2ccccc2C1
| [O][=C][Branch1][#Branch2][C][=C][C][C][S][C][C][Ring1][=Branch1][N][C][C@H1][Branch1][C][O][C][NH1+1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | 0.5581 | 0.695616 | 4.659151 |
1,193 | CCCN1CCO[C@H]([C@H](O)Cc2cc(C)cc(C)c2)C1
| [C][C][C][N][C][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][P] | 2.31764 | 0.897595 | 3.14251 |
1,194 | CC1(C)O[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]2O1
| [C][C][Branch1][C][C][O][C@@H1][O][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][#Branch1][C@@H1][Ring1][#Branch2][O][Ring1][=C] | 0.9718 | 0.612196 | 4.009437 |
1,195 | CN(C)/C=C/C(=O)Oc1ccc(Cl)cc1
| [C][N][Branch1][C][C][/C][=C][/C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 2.3207 | 0.44992 | 2.122599 |
1,196 | COC(=O)c1sc(NC(=O)Cc2csc(C(C)C)n2)nc1C1CC1
| [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=N][C][=Ring1][P][C][C][C][Ring1][Ring1] | 3.5682 | 0.77239 | 2.613473 |
1,197 | O=C(NC[C@@H](O)c1ccco1)c1csc2c1CCCC2
| [O][=C][Branch1][=C][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | 2.6833 | 0.906311 | 2.924552 |
1,198 | Cc1ccc2nc(NC(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)sc2c1
| [C][C][=C][C][=C][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | 4.36542 | 0.512181 | 2.114317 |
1,199 | Cc1ccsc1[C@@H](C)[NH2+]CC1CCC(C(N)=O)CC1
| [C][C][C][=C][S][C][=Ring1][Branch1][C@@H1][Branch1][C][C][NH2+1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | 1.97262 | 0.856114 | 3.841567 |
Subsets and Splits