inchikey stringlengths 27 27 | smiles stringlengths 13 254 | PPARD float64 -14.7 -3.7 ⌀ | ABL1 float64 -14.2 -4.4 ⌀ | ADAM17 float64 -13.3 -4.2 ⌀ | ADRB1 float64 -15.6 10.2 ⌀ | ADRB2 float64 -15.5 15.5 ⌀ | AKT2 float64 -13.8 -4 ⌀ | MAOB float64 -13.1 107 ⌀ | CASP3 float64 -12.7 -3.7 ⌀ | DHFR float64 -13.7 -4 ⌀ | ESR2 float64 -12.3 -3.9 ⌀ | PTK2 float64 -13.3 -3.8 ⌀ | FGFR1 float64 -12.8 -3.7 ⌀ | HMGCR float64 -12.1 -3.9 ⌀ | HSP90AA1 float64 -15.9 -3.8 ⌀ | KIT float64 -12.9 -3.5 ⌀ | MAPKAPK2 float64 -13.1 -3.7 ⌀ | MAP2K1 float64 -14 -2.6 ⌀ | NOS1 float64 -13.3 24.5 ⌀ | PARP1 float64 -15.3 -4.3 ⌀ | PDE5A float64 -15.2 -3.7 ⌀ | PGR float64 -13 34.4 ⌀ | PTPN1 float64 -12.5 -3.4 ⌀ | ROCK1 float64 -13.4 -3.6 ⌀ | AKT1 float64 -15.6 11.5 ⌀ | AR float64 -11.6 48 ⌀ | CDK2 float64 -12.9 -3.6 ⌀ | CSF1R float64 -13.3 -4.1 ⌀ | ESR1 float64 -12.9 -4.2 ⌀ | NR3C1 float64 -13.3 48.5 ⌀ | IGF1R float64 -12.2 -4.1 ⌀ | JAK2 float64 -13.7 -4 ⌀ | LCK float64 -13.6 -3.8 ⌀ | MET float64 -13.4 -4.2 ⌀ | MMP13 float64 -14.1 -4.3 ⌀ | PTGS2 float64 -13.9 14.5 ⌀ | PPARA float64 -14 -3.8 ⌀ | PPARG float64 -13.4 -4.1 ⌀ | REN float64 -16.3 -3.5 ⌀ | ADORA2A float64 -15 -4 ⌀ | ACHE float64 -15.5 2.1 ⌀ | BACE1 float64 -11.6 -3.5 ⌀ | CA2 float64 -12.2 -3.9 ⌀ | CYP2C9 float64 -15.5 31.8 ⌀ | CYP3A4 float64 -15.6 19.8 ⌀ | HSD11B1 float64 -13.2 -4.1 ⌀ | DPP4 float64 -14.1 -4.2 ⌀ | DRD2 float64 -15.4 2.2 ⌀ | DRD3 float64 -14 12 ⌀ | EGFR float64 -14.7 -4 ⌀ | F10 float64 -12.9 -4 ⌀ | GBA float64 -14 29.2 ⌀ | MAPK1 float64 -13 -4.1 ⌀ | MAPK14 float64 -12.8 -4 ⌀ | PLK1 float64 -14.4 -3.7 ⌀ | SRC float64 -13.8 -3.9 ⌀ | THRB float64 -13.9 -2.9 ⌀ | F2 float64 -12.2 -4.2 ⌀ | KDR float64 -14 -0.1 ⌀ | qed float64 0.01 0.95 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PLDUPXSUYLZYBN-UHFFFAOYNA-N | N1(C=2C(SC3=C1C=CC=C3)=CC=C(C(F)(F)F)C2)CCCN4CCN(CCO)CC4 | -9.2 | -7.8 | -8.8 | -9.2 | -9 | -8.3 | -6.4 | -7.9 | -9 | -8.1 | -8.5 | -7.7 | -7.6 | -9.2 | -7.9 | -8.2 | -9 | -7.3 | -8.9 | -10.4 | -8.3 | -8 | -8.9 | -9.1 | -6.3 | -8.8 | -8.6 | -8.9 | -8.9 | -8.3 | -8.8 | -8 | -8.1 | -8.2 | -8.1 | -8.2 | -8.5 | -8.5 | -8.9 | -9.8 | -8 | -6.9 | -9.7 | -9.1 | -8.9 | -8.1 | -9 | -8.2 | -9.2 | -8.6 | -9.2 | -9.3 | -7.5 | -8.8 | -8.3 | -7.4 | -8.7 | -7.3 | 0.727812 |
RZEKVGVHFLEQIL-QVUQFMIFNA-N | S(C1=CC=C(C=C1)N2C(C3=CC=C(C)C=C3)=CC(C(F)(F)F)=N2)(N)(=O)=O | -9.8 | -7.9 | -8.9 | -9.8 | -9 | -8.2 | -5.8 | -8 | -9 | -9.4 | -9.3 | -7.6 | -8.5 | -9.4 | -7.7 | -7.4 | -8.8 | -8.5 | -9.3 | -11.8 | -6 | -8.3 | -9 | -9 | -6 | -9.3 | -7.8 | -9.6 | -6.9 | -8.4 | -9.5 | -8.6 | -8 | -9.3 | -12.4 | -8.3 | -8.1 | -8.1 | -9.6 | -10.6 | -7 | -8.2 | -9.3 | -9.5 | -10.6 | -9.1 | -9.2 | -7.9 | -9.4 | -8.5 | -9.6 | -9.3 | -7.5 | -9.7 | -8.5 | -6.3 | -8.2 | -6.8 | 0.754105 |
FSPQCTGGIANIJZ-BUKGPZPNNA-N | C1CCC=2C(=C(NC(C3=CC=C(C(=C3)OC)OC)=O)SC2C1)C(N)=O | -8.5 | -9.6 | -7.6 | -8.9 | -8.4 | -8.2 | -9.3 | -7.1 | -7.9 | -7.8 | -7.9 | -7.3 | -7 | -7.8 | -7.8 | -7.8 | -8.1 | -7.8 | -8.7 | -9.6 | -7.8 | -7.3 | -7.9 | -8.4 | -6 | -8.5 | -8.8 | -7 | -8.9 | -7.7 | -8.6 | -8.2 | -7.7 | -7.9 | -7.1 | -8.1 | -7.2 | -7.5 | -8.4 | -8 | -7.1 | -7.2 | -8.3 | -8.4 | -8.3 | -8.3 | -8.8 | -9 | -8.6 | -7.7 | -9 | -8.6 | -7.8 | -8.7 | -7.7 | -8.6 | -8.2 | -8.6 | 0.857474 |
YVUQSNJEYSNKRX-ZYMSVLFVNA-N | C=1(N(C=2C=CC=CC2N1)C3CCN(CC3)CCCC(C4=CC=C(C=C4)F)C=5C=CC(=CC5)F)O | -11.8 | -9.3 | -10.1 | -12 | -11.3 | -10 | -7.9 | -8.8 | -11.2 | -9.1 | -9.9 | -7.8 | -8.8 | -9.9 | -9.3 | -9 | -9.9 | -9.3 | -10.8 | -12.4 | -9.2 | -9.3 | -9.3 | -10.5 | -8.2 | -9.4 | -10.1 | -10 | -9.7 | -9.5 | -9.5 | -9.3 | -10.4 | -10.7 | -9 | -9.7 | -8.5 | -10.5 | -11.3 | -11.5 | -8.5 | -7.8 | -11.4 | -10.7 | -10.6 | -9.3 | -11 | -10.4 | -9.8 | -10.4 | -10.9 | -10.3 | -9.5 | -9.8 | -9.3 | -10.5 | -9.4 | -10.4 | 0.35271 |
JJCFRYNCJDLXIK-UHFFFAOYNA-N | C1(C2=C(C=CC=3C1=CC=CC3)C=CC=C2)=C4CCN(CC4)C | -10.3 | -7.8 | -7 | -8.3 | -9.6 | -8.4 | -5.4 | -7.5 | -11.1 | -9.2 | -6.6 | -8.9 | -7.7 | -8 | -6.9 | -6.4 | -8.7 | -6.9 | -9.9 | -8.5 | -7.9 | -7.5 | -8 | -8.8 | -7.1 | -7.2 | -7.9 | -10.1 | -7.6 | -7.1 | -5.8 | -8.1 | -6.8 | -7.7 | -7.6 | -6.9 | -7.8 | -8 | -8.2 | -8.4 | -7.5 | -6.8 | -9.7 | -10.4 | -11 | -8 | -7.4 | -8.1 | -7.7 | -8.4 | -9.9 | -7.6 | -8.1 | -7.9 | -8.9 | -7.9 | -8.3 | -6.8 | 0.579165 |
RGCVKNLCSQQDEP-UHFFFAOYNA-N | C1=CC=C2SC3=CC=C(C=C3N(C2=C1)CCCN4CCN(CC4)CCO)Cl | -8.2 | -7.2 | -8.5 | -9.3 | -8.7 | -7.4 | -5.5 | -7 | -7.9 | -8 | -8.2 | -6.6 | -6.8 | -8.8 | -7.7 | -8.1 | -8.5 | -6.7 | -8.5 | -9.6 | -7.5 | -7.1 | -8.3 | -8.3 | -6.1 | -7.8 | -9.2 | -7.8 | -8.9 | -8.1 | -9.4 | -7.4 | -7.5 | -7.7 | -6.9 | -8.2 | -7.6 | -7.3 | -8.5 | -8.9 | -6.6 | -6.4 | -9.1 | -8.7 | -8.1 | -7.7 | -9.2 | -7.5 | -8.6 | -7.8 | -8.9 | -8.8 | -7.3 | -8.6 | -8 | -7.8 | -7.9 | -6.3 | 0.788661 |
IYOZTVGMEWJPKR-MNEDOYFDNA-N | O=C([C@H]1CC[C@@H](CC1)[C@@H](C)N)NC=2C=CN=CC2 | -7.7 | -8 | -8.3 | -7.5 | -7.8 | -7.2 | -6.3 | -6.2 | -7.9 | -7.5 | -7.3 | -7.5 | -6.5 | -6.9 | -6 | -6.9 | -7.1 | -7.4 | -7.7 | -8.8 | -7.6 | -6.4 | -6.9 | -6.9 | -7.6 | -6.9 | -7.5 | -7.7 | -7.1 | -6.7 | -6.9 | -7 | -7.9 | -7.5 | -7.6 | -7.2 | -6.8 | -6.7 | -7.3 | -8.7 | -5.6 | -6.5 | -7.8 | -7.5 | -8 | -6.6 | -7.2 | -7.1 | -8.3 | -7.1 | -7.7 | -7.5 | -6.7 | -7.4 | -7 | -8.1 | -6.7 | -7.1 | 0.859809 |
GUGOEEXESWIERI-UHFFFAOYNA-N | C(C1CCN(CC1)CCCC(C=2C=CC(C(C)(C)C)=CC2)O)(C3=CC=CC=C3)(C=4C=CC=CC4)O | -9.5 | -8.7 | -9.3 | -10.5 | -10.5 | -8.9 | -6.4 | -7.3 | -10.9 | -8.9 | -9.4 | -9 | -7 | -9.5 | -8.1 | -8.8 | -10.3 | -9 | -9.3 | -9.9 | -7.1 | -7.7 | -9.9 | -9.6 | -6 | -8.9 | -9.5 | -8.8 | -8 | -8.6 | -8.8 | -8.6 | -9.2 | -10.1 | -8 | -9.8 | -8.3 | -8.6 | -9.8 | -10.8 | -7.8 | -8.1 | -9.8 | -10.7 | -9.6 | -9.6 | -9.5 | -9.6 | -9.3 | -9.1 | -10.2 | -10 | -8.2 | -9.5 | -8.4 | -9.2 | -8.7 | -8.9 | 0.396949 |
ZXNRTKGTQJPIJK-UHFFFAOYNA-N | O=C1N(CCC1)C(=O)C=2C=CC(OC)=CC2 | -6.5 | -8.5 | -7 | -7 | -7.4 | -6.6 | -7.6 | -5.7 | -7.8 | -7.1 | -6.9 | -7.8 | -6.2 | -7.3 | -7.4 | -6.6 | -7.1 | -7 | -6.8 | -8.1 | -7.2 | -6.2 | -6.6 | -7.1 | -7.3 | -6.7 | -7.6 | -7.2 | -6.7 | -6.3 | -6.6 | -6.6 | -7.6 | -7.7 | -8.1 | -7.3 | -6.9 | -6.1 | -7.3 | -7.7 | -5.8 | -6.9 | -7.1 | -7.1 | -7.7 | -6.6 | -7.5 | -7 | -7.4 | -6.9 | -7.2 | -6.6 | -6.5 | -7.1 | -6.5 | -7.8 | -6.4 | -7.2 | 0.707269 |
HSMPDPBYAYSOBC-UHFFFAOYNA-N | C1(=CC(C=2C(=C3C(=C(C2O1)OC)OC=C3)OC)=O)C | -7.7 | -7 | -6.4 | -7.9 | -7.1 | -7.7 | -6.6 | -6.3 | -7.6 | -6.9 | -7.5 | -6.2 | -6.9 | -8.1 | -5.6 | -6.7 | -6.7 | -6.4 | -7.2 | -7.6 | -7.3 | -5.9 | -6.9 | -7.2 | -6.6 | -7.3 | -7.8 | -6.3 | -6.9 | -7.1 | -7.6 | -6.8 | -6.3 | -7.2 | -7.9 | -8 | -6.6 | -6.9 | -7.6 | -8.8 | -6 | -6.6 | -7.1 | -7.2 | -6.7 | -6.6 | -7.1 | -7 | -7.3 | -6.2 | -7.1 | -7.9 | -6.5 | -7.8 | -7 | -7.2 | -6.5 | -5.6 | 0.708571 |
ZAHQBPYQBHTECE-WYUMXYHSNA-N | C=12C(C(C(=O)NC3=NC=C(S3)C)N(S(C1C=CC=C2)(=O)=O)C)=O | -8.1 | -9.5 | -9.3 | -9.3 | -9.4 | -8.7 | -9.1 | -7.9 | -9 | -8.3 | -8.5 | -7.5 | -7.9 | -8.6 | -6.8 | -8 | -8.4 | -7.6 | -8.6 | -10.1 | -8.8 | -7.1 | -8.2 | -8.5 | -6.4 | -9.3 | -8.4 | -7.2 | -8.6 | -8.1 | -8.1 | -7.8 | -8.2 | -8.1 | -7.2 | -9.5 | -8.1 | -8.2 | -9 | -8.6 | -7.2 | -8.2 | -9 | -8.9 | -9 | -10 | -8.8 | -8.6 | -8.3 | -7.8 | -9.4 | -9.5 | -7.7 | -8.2 | -8.2 | -9.3 | -8.8 | -7.7 | 0.822228 |
WKSAUQYGYAYLPV-KHCWMJRFNA-N | ClC=1C=CC(C=2C(=NC(=NC2N)N)CC)=CC1 | -7 | -8.6 | -7.2 | -8.9 | -8 | -7.1 | -7.9 | -6.3 | -8.1 | -6.9 | -7.6 | -7.6 | -6.6 | -7.4 | -6.5 | -6.7 | -6.6 | -7.8 | -7.3 | -8.6 | -7.8 | -6.4 | -7.6 | -7 | -7.5 | -7.3 | -7.6 | -7.7 | -7.4 | -6.5 | -7.2 | -6.8 | -8.4 | -7.5 | -7.4 | -7.4 | -7.4 | -6.6 | -8.1 | -8.3 | -6.3 | -6.3 | -7.7 | -7 | -7.6 | -6.4 | -7.7 | -7.2 | -7 | -7.2 | -7.6 | -7.4 | -6.8 | -7.4 | -7.1 | -8.2 | -6.9 | -7.1 | 0.856137 |
IYOZTVGMEWJPKR-HCKMINDGNA-N | O=C(NC=1C=CN=CC1)C2CCC(CC2)C(N)C | -7 | -7.8 | -7 | -6.9 | -7.2 | -6.7 | -6.8 | -6.4 | -7.7 | -6.9 | -7.1 | -5.9 | -5.8 | -5.8 | -5.5 | -6.7 | -6.4 | -6.2 | -7.5 | -7.8 | -7.6 | -6.7 | -7.1 | -6.7 | -7.4 | -6.8 | -7.5 | -7.2 | -6.8 | -6.8 | -6.9 | -6.8 | -6.8 | -6.9 | -7.3 | -7.1 | -5.7 | -5.9 | -6.9 | -8 | -5.8 | -6.5 | -7.2 | -7.6 | -7.9 | -6.7 | -6.3 | -6.8 | -6.2 | -6.2 | -7.1 | -7 | -7 | -6.8 | -6.8 | -7.9 | -6.3 | -6.8 | 0.859809 |
SRLVNYDXMUGOFI-OQARJMCCNA-N | C\1(NC(S/C1=C\C2=CC3=C(C=C2)OC(O3)(F)F)=O)=O | -8.3 | -9.5 | -9.1 | -9 | -9.8 | -8.1 | -9.1 | -7.1 | -9.3 | -8.6 | -8.4 | -10.2 | -7.5 | -9 | -9.2 | -8.6 | -9.1 | -8.7 | -8.5 | -9.5 | -8.5 | -8.1 | -7.9 | -8.1 | -9 | -8.5 | -8.8 | -8.5 | -8.3 | -7.8 | -8.9 | -8.2 | -8.6 | -9.3 | -9.8 | -8.6 | -7.9 | -7.9 | -8.9 | -10.2 | -7.1 | -7.9 | -8.8 | -8.7 | -9.2 | -8.3 | -8.8 | -8.5 | -8.5 | -7.6 | -9.1 | -8.8 | -8.5 | -9.2 | -8.5 | -9.5 | -7.6 | -8.2 | 0.802218 |
VEPKQEUBKLEPRA-UHFFFAOYNA-N | ClC1=C(C2=C3N(N=C(SC4=C(F)C=C(F)C=C4)C=C3)C=NC2=O)C(Cl)=CC=C1 | -9.5 | -8.6 | -9.8 | -9.9 | -9.4 | -9 | -6.7 | -8.7 | -10.6 | -6.7 | -8.3 | -8.5 | -8.1 | -8.6 | -8.9 | -8.2 | -9.5 | -9.2 | -9.6 | -10.5 | -6.9 | -7.9 | -9 | -9.4 | -6.3 | -9.9 | -9 | -8.4 | -9.5 | -7.4 | -7.5 | -8.7 | -8.1 | -9.2 | -7.1 | -8.2 | -8 | -8.8 | -9.8 | -10.1 | -7.8 | -7.5 | -10.6 | -9.5 | -9.5 | -8.7 | -9.3 | -8.8 | -9.5 | -9 | -9.4 | -8.7 | -9.9 | -9.9 | -9.2 | -8 | -8.9 | -7.5 | 0.426144 |
DDDPTRGZLJPPQR-PKRZOPRNNA-N | FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3OCC(C)C)C=C1 | -9.2 | -8.3 | -8.7 | -9.6 | -8.8 | -8.1 | -3.2 | -7.7 | -8.8 | -6.8 | -7.5 | -7.5 | -7.9 | -9.6 | -7.4 | -8.3 | -9.2 | -8.7 | -9.8 | -10.5 | -6 | -8 | -9.1 | -9.5 | -6 | -8.5 | -8.4 | -7.2 | -8.2 | -8 | -9 | -8.5 | -8 | -8.9 | -7.5 | -8.8 | -8.9 | -8.3 | -10.2 | -8.4 | -7.7 | -7.7 | -8.9 | -10.5 | -9.4 | -9.4 | -8.9 | -8.7 | -9.6 | -8.6 | -9.4 | -7.6 | -7.8 | -9.5 | -8.1 | -8.4 | -8.2 | -7.3 | 0.377452 |
PDGTVGIQLIRCDF-OAYYIUKUNA-N | [C@]12([C@@]3(C(CC(=O)C=C3)=CC[C@H]1[C@H]4[C@]([C@](C(C=O)O)(O)[C@H](C4)C)(C)C[C@@H]2O)C)Cl | -7.7 | -7.5 | -7 | -7.4 | -8.8 | -8.5 | -4.7 | -7.6 | -9.3 | -5.8 | -7.2 | -7.2 | -7.5 | -7.3 | -6.5 | -6.8 | -9.1 | -7.4 | -9.9 | -7.6 | -6.3 | -6.1 | -8.7 | -8.2 | -7.4 | -8.4 | -8 | -6.9 | -7.8 | -7.1 | -7.7 | -8.1 | -6.4 | -7.1 | -7.8 | -5.6 | -6.4 | -8 | -7.8 | -7.7 | -6.9 | -7 | -7 | -9.4 | -9.2 | -8 | -7.4 | -8.8 | -7.4 | -6.7 | -9.3 | -6.5 | -8 | -7.9 | -8.1 | -6.5 | -7.6 | -6.9 | 0.369522 |
FUMCKNCUEAQHCV-BDGWVKIONA-N | ClC1=NC(=NC(C=2C3=C(NC2)N=CC=C3)=C1)NC4CCC(O)CC4 | -8.8 | -10.2 | -8.9 | -10.3 | -9.3 | -8.8 | -9.4 | -7.6 | -9.5 | -8.7 | -9 | -7.9 | -7.8 | -9.1 | -9.2 | -8.2 | -8.6 | -8.9 | -9.9 | -11.2 | -9.1 | -8.1 | -8.7 | -9.2 | -7.7 | -8.8 | -9.5 | -8.1 | -10.4 | -8.1 | -9.2 | -8.7 | -8.8 | -9.1 | -7.8 | -9 | -8.1 | -8.9 | -9.4 | -9.8 | -8.7 | -8.3 | -9.7 | -10.4 | -9.5 | -9.1 | -9.8 | -9.4 | -10.4 | -8.4 | -10.5 | -9 | -9.4 | -9.2 | -8.6 | -8.8 | -8.5 | -8.4 | 0.634461 |
JYRQCAFYZKCCBK-VJSLDGLSNA-N | S(=O)(=O)(NC=1C(C=2C=C3NC=4C(NC(=O)C3=CC2)=CC(C5=CC(OC)=C(OC)C(OC)=C5)=CC4)=CC=CC1)C | -9.1 | -9.2 | -8.4 | -11.5 | -10.9 | -10.6 | 1.5 | -8.9 | -9.1 | -7.4 | -9.8 | -9 | -8.7 | -9.6 | -7.3 | -9.2 | -9.1 | -8.4 | -9.8 | -9.6 | -7.1 | -8.1 | -9.4 | -9.3 | -6.3 | -9.3 | -8.7 | -8.2 | -5.8 | -8.7 | -9.7 | -9.4 | -9 | -8.6 | -9.3 | -8.5 | -8.7 | -10.1 | -10.9 | -9.6 | -8.1 | -8.7 | -10.3 | -10.8 | -7 | -9.8 | -9.3 | -8.9 | -9.4 | -8.2 | -11.7 | -9.8 | -7.9 | -9.7 | -9.6 | -6.6 | -9 | -7.8 | 0.271792 |
MASJMHFQMYAPJR-BDGWVKIONA-N | ClC=1N=C(N=C(NC2CCCCC2)C1)C=3C4=C(NC3)N=CC=C4 | -8.8 | -8.5 | -8 | -10.1 | -9.5 | -8 | -6.7 | -7.9 | -9.9 | -8.5 | -8.5 | -8 | -7.9 | -9.2 | -8.1 | -8.2 | -9 | -9.4 | -9.8 | -10.9 | -8.7 | -7.4 | -8.8 | -9.5 | -6.4 | -8.2 | -8.8 | -7.8 | -9.5 | -8.3 | -9.4 | -8.4 | -10 | -8.5 | -9.4 | -8.9 | -8.3 | -9 | -9.3 | -9.4 | -7.5 | -8.2 | -9.9 | -10.3 | -9.4 | -8.3 | -9.4 | -9.2 | -9.3 | -9.2 | -9.5 | -8.9 | -9 | -9 | -8.3 | -9.2 | -8.3 | -7.4 | 0.698818 |
BLQYVHBZHAISJM-DXAUXPAJNA-N | N1(C=2N=C(N=C(NC=3NN=C(C3)C)C2)C=CC4=CC=CC=C4)CCN(CC1)C | -9.9 | -9.3 | -9.6 | -11.1 | -9.5 | -8.7 | -1.9 | -8.3 | -9.1 | -7.7 | -9.2 | -8.6 | -7.8 | -9.5 | -10 | -8.7 | -9.9 | -10.1 | -10.7 | -10.5 | -6.8 | -8.4 | -9.5 | -9.8 | -6.8 | -9.4 | -9.6 | -8.3 | -6.2 | -8.8 | -8.8 | -8.9 | -8.2 | -10.5 | -7.7 | -9.8 | -9.8 | -8.7 | -9.6 | -9.1 | -7.6 | -8.5 | -10.1 | -9.5 | -7.8 | -9.1 | -9.9 | -8.4 | -9.8 | -9.8 | -9.1 | -9.5 | -8.4 | -9.1 | -8.7 | -7.2 | -9 | -7.5 | 0.713601 |
ZCCJKVBTHCOISJ-RGVBFFNGNA-N | S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C5=CN(N=C5)C)N | -9.1 | -10.8 | -9.5 | -12.1 | -12.4 | -9.5 | -4.3 | -8.1 | -8.8 | -7.4 | -9.6 | -9.2 | -8.3 | -11.1 | -9.6 | -9 | -11 | -9.5 | -9.4 | -10.4 | -8.1 | -8.3 | -9 | -9.8 | -6.8 | -9.7 | -8.9 | -8.9 | -8.4 | -9.6 | -8.8 | -9.7 | -9.6 | -11.4 | -8.8 | -10.7 | -10 | -9.5 | -9.8 | -9.6 | -8.7 | -8.2 | -9.6 | -8.9 | -9.1 | -9.4 | -11.3 | -9.9 | -10.8 | -8 | -10.4 | -9 | -8.9 | -9.9 | -9.4 | -9.6 | -9 | -10.2 | 0.320352 |
BYPFEZZEUUWMEJ-UHFFFAOYNA-N | O=C1N(CCCCC(=O)C)C(=O)N(C=2N=CN(C12)C)C | -6.5 | -7.4 | -7.4 | -7.6 | -7.6 | -7.1 | -7.1 | -6.2 | -7.5 | -6.8 | -6.8 | -6.1 | -6.8 | -7.5 | -6.5 | -7 | -7 | -6.8 | -7.1 | -7.7 | -7.5 | -5.9 | -6.6 | -6.9 | -7 | -6.7 | -7.3 | -7.1 | -7.2 | -7.3 | -7.1 | -6.6 | -6.4 | -7.2 | -8.1 | -7.2 | -6.6 | -6.1 | -7.2 | -8.9 | -5.7 | -6.4 | -6.7 | -7.1 | -7.5 | -6.6 | -6.9 | -7 | -7.2 | -6.7 | -7.6 | -7.6 | -6.6 | -7.4 | -6.5 | -7.9 | -6.6 | -6.7 | 0.73149 |
IJRBJCMLWLFMIN-WYUMXYHSNA-N | O=C(C1=CC(C=2C=C3C(=NC2)NC=C3)=CC=C1)C | -8.8 | -9.9 | -8.8 | -9.2 | -9.8 | -8.2 | -8.7 | -7.3 | -9 | -8.6 | -8.6 | -9.8 | -7.8 | -9.6 | -9 | -8.3 | -7.9 | -8.7 | -8.8 | -9.8 | -8.6 | -8.8 | -8 | -8 | -8.9 | -8.4 | -9.2 | -8.6 | -8.2 | -8.1 | -8.8 | -8.2 | -9.2 | -9.7 | -9.6 | -8.5 | -9.1 | -9 | -9.5 | -10.5 | -6.9 | -7.7 | -8.6 | -8.8 | -9 | -8.4 | -10 | -8.4 | -8.7 | -8 | -8.8 | -8.9 | -8.2 | -9.5 | -7.9 | -9.8 | -7.6 | -9.6 | 0.692677 |
FVSLEKUGZLSFEE-UHFFFAOYNA-N | C=1(C(N=C2C1C=CC=C2)=O)CC3=CC=C(C=C3)N(C)C | -8.9 | -8.7 | -9.4 | -9.1 | -9.4 | -7.8 | -9 | -6.7 | -8.8 | -8.3 | -8.4 | -8.4 | -7.4 | -9.7 | -7.5 | -7.7 | -8.6 | -7.4 | -8.6 | -9.4 | -8.1 | -7.7 | -7.8 | -7.7 | -8.7 | -8.4 | -8.3 | -8.4 | -8.5 | -7.4 | -8.5 | -7.7 | -8.4 | -8.3 | -9 | -8.3 | -8.2 | -8.2 | -9.3 | -9.3 | -6.8 | -7.5 | -8.9 | -8.4 | -8.7 | -8.1 | -8.3 | -8 | -8.9 | -7.4 | -8.3 | -8.3 | -8 | -8.6 | -8 | -9.5 | -7.1 | -8.2 | 0.836988 |
CURUTKGFNZGFSE-UHFFFAOYNA-N | C1(C(=O)OCCN(CC)CC)(C2CCCCC2)CCCCC1 | -7.8 | -7 | -7.8 | -7.2 | -7.5 | -6.4 | -6.1 | -5.8 | -8.2 | -7.4 | -7.2 | -6.3 | -5.3 | -6.2 | -6.2 | -6.6 | -6.8 | -5.9 | -6.7 | -7.7 | -7.5 | -5.7 | -6.9 | -7 | -7.9 | -7 | -7.7 | -7.6 | -7.3 | -7.3 | -6.9 | -6.4 | -6.3 | -7.6 | -8.1 | -7 | -7 | -6.7 | -8.1 | -8.4 | -5.6 | -6.8 | -7.6 | -7.3 | -8 | -6.9 | -6.5 | -6.7 | -6.9 | -6.8 | -7.1 | -7.2 | -6.8 | -7.2 | -6.5 | -8.4 | -6.9 | -6.1 | 0.652719 |
DZQLVVLATXPWBK-WYUMXYHSNA-N | N1N=C2C(=C1C=3C=CC=CC3)OC=4C2=CC=CC4 | -8.5 | -10.3 | -8.5 | -9.9 | -9.3 | -8.8 | -9.9 | -6.6 | -9.5 | -8.8 | -8.3 | -8.5 | -7.7 | -9.1 | -9.7 | -8 | -8.5 | -8.7 | -8.5 | -9.2 | -9.3 | -7.6 | -8.1 | -8 | -9 | -8.8 | -9.9 | -8.8 | -9 | -8 | -8.7 | -8.5 | -8.6 | -9.5 | -10 | -9 | -8.6 | -7.7 | -9.4 | -10.6 | -7.2 | -7.9 | -8.9 | -9.1 | -8.6 | -8.6 | -9.8 | -8.8 | -8.7 | -8.1 | -8.8 | -9.4 | -8.2 | -9.7 | -8.4 | -9.7 | -8.2 | -9.2 | 0.540972 |
TUVCWJQQGGETHL-UHFFFAOYNA-N | N=1C=CC=C2C1OC3=C2N=C(N=C3N4CCOCC4)C=5C=CC=C(O)C5 | -8.7 | -8.4 | -9 | -9.4 | -9.3 | -8.8 | -5.9 | -7.9 | -9.1 | -9.5 | -9.3 | -8.1 | -8.6 | -9.7 | -8.8 | -8.5 | -9.9 | -8.6 | -10 | -11.3 | -6.9 | -8 | -9.5 | -9.2 | -6.5 | -9 | -9.4 | -9.2 | -6.1 | -9.1 | -9.4 | -8.8 | -7.8 | -10 | -10.9 | -9.1 | -8.7 | -8.7 | -10.7 | -11.4 | -7.6 | -8.7 | -9.7 | -10.1 | -9.5 | -9.1 | -8.9 | -8.7 | -10.4 | -9.5 | -9.8 | -9.8 | -8.1 | -9.7 | -8.9 | -6.8 | -9 | -7.2 | 0.595934 |
OIBGSXBTUMLIOS-UHFFFAOYNA-N | O=C1N(C(N=C(C1C2=CC3=C(C=C2)C=CC=C3)C=4C=CN=CC4)=NCC(N)CC5=CC=CC=C5)C | -10.7 | -9.1 | -9.6 | -11.7 | -9.2 | -8.9 | -7 | -7.8 | -10.5 | -8.6 | -9.6 | -9.9 | -8.6 | -11.5 | -8.9 | -9.4 | -11 | -10 | -11.8 | -12.1 | -7.2 | -7.7 | -10.9 | -11.5 | -7.3 | -9.9 | -9.5 | -9.5 | -8 | -8.6 | -9.4 | -9.5 | -9.2 | -10.1 | -8.9 | -8.9 | -8 | -9.7 | -9.8 | -12.7 | -8.1 | -9.4 | -11.2 | -11.9 | -10.8 | -9.9 | -10.2 | -8.9 | -10.4 | -10.9 | -10.7 | -9.1 | -9.1 | -10.1 | -9.1 | -7.5 | -9.4 | -7.9 | 0.466956 |
NHHQJBCNYHBUSI-OCEIMPISNA-N | FC=1C(NC2=NC=3NC(=O)C(OC3C=C2)(C)C)=NC(NC4=CC(OC)=C(OC)C(OC)=C4)=NC1 | -10.3 | -8.8 | -9.7 | -10.3 | -11 | -9.6 | -5.8 | -8.8 | -8.6 | -8.1 | -8.7 | -8.5 | -8.9 | -9.2 | -8.3 | -9.2 | -8.9 | -8.7 | -9.2 | -10.3 | -6.7 | -7.9 | -8.4 | -10.1 | -7.1 | -8.8 | -8.4 | -8.3 | -7.8 | -8.1 | -9.7 | -8.7 | -9.3 | -9.7 | -8.1 | -10 | -8.7 | -9.3 | -8.9 | -9.2 | -8.4 | -8.3 | -10 | -10.6 | -9 | -8.8 | -10 | -9 | -9.9 | -7.6 | -9.8 | -10 | -7.9 | -9.6 | -8.4 | -6.9 | -8.7 | -7.9 | 0.470688 |
ZGZVRPRSFXRGCF-DHDJHLBQNA-N | O=C(NC=1NN=C2C1C=C(C=3N=NN(C3)CC4=CC=CC=C4)C=C2)C=5C=C(OC)C(OC)=CC5 | -11.4 | -9.8 | -10.1 | -11.3 | -11.2 | -10.3 | -6.7 | -8.7 | -9.3 | -9.2 | -9.3 | -9.1 | -8.4 | -9.9 | -9.5 | -9.3 | -9.8 | -10.2 | -10.1 | -11.9 | -7.9 | -8.7 | -9.3 | -10.6 | -7.1 | -10 | -9.5 | -8.9 | -6.2 | -9.7 | -10.1 | -8.8 | -9.8 | -10.2 | -8.5 | -10.3 | -9.8 | -9.4 | -9.7 | -11.9 | -8.4 | -8.5 | -11.2 | -10.6 | -9.7 | -9.5 | -10.7 | -9.6 | -10.8 | -9.9 | -9.4 | -10.8 | -8.9 | -10.7 | -8.9 | -7 | -9.6 | -10.3 | 0.382806 |
HBUBKKRHXORPQB-BORVSVATNA-N | C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F | -7.3 | -8.2 | -7.6 | -7.2 | -7.5 | -7.2 | -6.8 | -6.4 | -7.4 | -7 | -7 | -6.6 | -7.6 | -7.4 | -7.4 | -6.9 | -8.1 | -7.9 | -7.5 | -8.3 | -7.3 | -6.7 | -7.1 | -7.6 | -7.7 | -7.1 | -7.6 | -7.8 | -7.3 | -6.6 | -7.2 | -6.5 | -6.7 | -7 | -7.9 | -7.7 | -6.6 | -5.8 | -7.1 | -8.8 | -6.1 | -7.7 | -7.2 | -6.9 | -7.6 | -6.8 | -7.4 | -7.6 | -6.9 | -7.4 | -8.5 | -8.2 | -6.6 | -7.1 | -6.6 | -7.9 | -6.9 | -6.9 | 0.471834 |
HSUGRBWQSSZJOP-RTWAWAEBNA-N | [C@@H]1(C(N(C=2C=CC=CC2S[C@H]1C3=CC=C(C=C3)OC)CCN(C)C)=O)OC(=O)C | -7.3 | -6.5 | -6.8 | -7.4 | -8.1 | -6.7 | -5.3 | -6.6 | -8.2 | -5.6 | -7.9 | -6.2 | -6.6 | -7.8 | -6 | -6.3 | -8.7 | -6.7 | -8.5 | -8.7 | -8.7 | -6.2 | -7.2 | -7.8 | -6 | -7.3 | -7.1 | -6.2 | -8 | -6.2 | -6.8 | -6.5 | -6.3 | -6.6 | -6.2 | -6.5 | -6.6 | -7.5 | -6.6 | -7.6 | -6.7 | -7 | -7.4 | -8.4 | -7.9 | -7.3 | -6.8 | -7 | -7.3 | -6.8 | -8.7 | -5.9 | -7.2 | -7 | -7.4 | -7.6 | -7.2 | -5.9 | 0.675792 |
OHSVLSWOXDZCOL-UHFFFAOYNA-N | S(O)(O)(=CCN1C(=NC=C1N(=O)=O)C)=CC | -5.9 | -6.2 | -6.6 | -6.3 | -6.1 | -5.8 | -6.6 | -5.4 | -6.3 | -7.1 | -6 | -5.5 | -6.4 | -5.8 | -5.6 | -5.9 | -5.9 | -6 | -6.3 | -7.2 | -6 | -5.5 | -5.7 | -6.6 | -6.1 | -6 | -6 | -5.9 | -6.4 | -5.7 | -6.2 | -5.6 | -6.4 | -5.7 | -6.9 | -6.6 | -5.9 | -5.1 | -5.7 | -6.8 | -5.2 | -6.5 | -5.8 | -6.4 | -6.7 | -6.3 | -6 | -6.2 | -5.8 | -6.1 | -6.9 | -6.3 | -5.7 | -6.3 | -6.1 | -6.3 | -5.9 | -5.6 | 0.478199 |
SAYGKHKXGCPTLX-CTZFTVOTNA-N | C=1C=C(C2=CC(=C(S2)NC(=O)N)C(=O)N)C=CC1F | -7.4 | -8.7 | -8.3 | -8.6 | -8.9 | -8 | -7.9 | -7 | -8.7 | -7.6 | -8.3 | -8.7 | -8 | -8.8 | -8.6 | -7.7 | -7.6 | -9 | -8.4 | -10 | -8.2 | -6.9 | -7.9 | -8 | -8.6 | -7.7 | -8.6 | -7.8 | -8.3 | -8.1 | -8.4 | -7.8 | -7.8 | -9 | -9.1 | -7.7 | -7.4 | -7.1 | -8.6 | -10.1 | -6.8 | -7 | -7.9 | -8.4 | -8.6 | -8.2 | -9.4 | -7.7 | -8.9 | -7.4 | -8.6 | -8.7 | -7.5 | -8.4 | -7.9 | -8.2 | -7.3 | -8.8 | 0.80174 |
DGEZNRSVGBDHLK-UHFFFAOYNA-N | N=1C=2C3=NC=CC=C3C=CC2C=CC1 | -7.2 | -8.5 | -7.3 | -8.2 | -7.6 | -7.6 | -8.6 | -6 | -7.8 | -7.7 | -7.2 | -7.1 | -6.4 | -8.1 | -8 | -6.9 | -6.9 | -8 | -8.1 | -8.2 | -7.4 | -7.6 | -7.3 | -7.4 | -7.7 | -7.3 | -8.5 | -7.3 | -7.3 | -6.9 | -7.6 | -6.7 | -6.9 | -8.3 | -8.2 | -7.4 | -7.4 | -7 | -7.6 | -9 | -5.8 | -7.3 | -7.1 | -7.2 | -7.4 | -7.2 | -7.7 | -7.5 | -7.8 | -6.8 | -7.5 | -7.7 | -6.3 | -8.1 | -6.7 | -8.3 | -6.2 | -6.9 | 0.49698 |
WINHZLLDWRZWRT-PWIKPTQSNA-N | FC1=CC=2C(C(=O)NC2C=C1)=CC=3NC(=C(C3C)C(=O)NCCN(CC)CC)C | -8.2 | -8.4 | -7.4 | -9.7 | -9.3 | -8.1 | -7.9 | -7.1 | -8.9 | -6.5 | -8.7 | -8 | -7.8 | -9.6 | -7.5 | -7.8 | -9.1 | -8.2 | -10 | -10.3 | -5.9 | -7.3 | -7.8 | -8.7 | -5.9 | -9 | -8.9 | -7.4 | -9.1 | -7.2 | -8.4 | -7.9 | -7.6 | -8.2 | -7.5 | -7.8 | -8.2 | -7.9 | -8.8 | -10.5 | -7.4 | -7.1 | -8.2 | -8.8 | -9.2 | -8 | -9.3 | -8.9 | -8.7 | -7.6 | -9.1 | -8.1 | -8 | -9 | -8.1 | -9 | -8.2 | -6.9 | 0.626303 |
WIRUYYYAAJOIKO-HXTKINSTNA-N | FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(O)(C)C)C=CN=C3C)=CC=C(F)C1 | -8.6 | -9.1 | -10.1 | -10.4 | -9.1 | -8.5 | -6.3 | -8.1 | -9.5 | -9.4 | -7.5 | -8.1 | -8.5 | -9 | -7.4 | -8.9 | -9.8 | -9 | -9.9 | -10 | -7 | -7.5 | -9 | -9.5 | -6.1 | -9.3 | -9.6 | -8.7 | -7 | -9.1 | -9.9 | -8.6 | -8.4 | -9.1 | -9.6 | -8.7 | -8.8 | -8.8 | -10.6 | -10.3 | -7.8 | -7.7 | -9.1 | -9.9 | -8.9 | -9 | -9.6 | -8.5 | -9.5 | -9.2 | -9.7 | -10 | -7.6 | -9.9 | -9 | -7.2 | -8.4 | -7.3 | 0.522504 |
JTVPZMFULRWINT-WYUMXYHSNA-N | C=1(C(=CC=C(C1)S(C)(=O)=O)OC)C(NCCN(CC)CC)=O | -7 | -7.7 | -6.6 | -7.4 | -7.2 | -6.4 | -7.5 | -6.2 | -7.5 | -6.3 | -6.4 | -6 | -7.2 | -6.9 | -6.1 | -6.3 | -6.8 | -6.7 | -7.1 | -7.9 | -7.3 | -6.4 | -6.6 | -6.9 | -6.9 | -6.8 | -6.5 | -4.9 | -6.8 | -7.1 | -6.5 | -6.2 | -7 | -6.8 | -7.9 | -7 | -6.8 | -6 | -7.2 | -8 | -6.3 | -6.4 | -7.4 | -6.9 | -7.3 | -6.3 | -6.8 | -7.3 | -7.1 | -5.7 | -7.3 | -7 | -6.2 | -6.8 | -5.9 | -7.4 | -7.2 | -6.5 | 0.77515 |
HDDSHPAODJUKPD-JLGFQASFNA-N | C=1(C=CC2=C(C1)NC(NC(OC)=O)=N2)SC3=CC=CC=C3 | -9.3 | -9.2 | -8.7 | -9.4 | -8.8 | -7.8 | -9.2 | -7.4 | -8.4 | -7.9 | -8.3 | -9.2 | -7.2 | -9.2 | -8.2 | -7.8 | -8.2 | -8.9 | -8.4 | -9.6 | -7.8 | -7.8 | -8.3 | -8.3 | -7.6 | -8.4 | -8.6 | -7.9 | -8.5 | -7.9 | -8 | -7.3 | -9.1 | -9.7 | -8.9 | -8.2 | -8.2 | -7.7 | -8.6 | -7.8 | -6.9 | -7.5 | -8.5 | -8.4 | -9.2 | -8.1 | -8.7 | -8.1 | -8.8 | -8.3 | -9.6 | -8.1 | -7.2 | -8.5 | -7.9 | -10.2 | -8.5 | -8.8 | 0.769596 |
BLJRIMJGRPQVNF-JTQLQIEINA-N | C=1(C(=NSN1)OC[C@H](CNC(C)(C)C)O)N2CCOCC2 | -6.5 | -6.8 | -7.6 | -7 | -7.2 | -6.1 | -6.4 | -5.9 | -7 | -6.1 | -6.4 | -5.4 | -6.2 | -6.4 | -6.1 | -6.4 | -6.8 | -7.4 | -6.5 | -7.6 | -6.9 | -5.3 | -6.6 | -6.6 | -6.6 | -6.4 | -6.3 | -6.1 | -7 | -6.7 | -6.8 | -6.1 | -6.7 | -6.7 | -7.1 | -7 | -6.6 | -5.8 | -6.4 | -7.7 | -5.6 | -6.5 | -6.6 | -6.5 | -6.7 | -6.4 | -6.8 | -6.6 | -7.4 | -6.4 | -7.4 | -7.1 | -6 | -6.8 | -6.2 | -7.2 | -6.3 | -7.2 | 0.790985 |
DELCAZYOYDRHIY-WMSSUOLPNA-N | C1C(CC2=CC[C@@H]3[C@@H]([C@@]2(C)C1)CC[C@]4([C@H]3CC[C@@]4(C(O)C=O)O)C)=O | -7.9 | -9.8 | -7.6 | -9.3 | -8.6 | -9 | -6.4 | -7.2 | -9.1 | -8.5 | -7.6 | -7.1 | -7.6 | -7.2 | -7.4 | -8.5 | -9.4 | -7.1 | -9.2 | -10.3 | -7.5 | -6.7 | -8.6 | -8.7 | -8.7 | -8.8 | -8.4 | -6.6 | -10.2 | -7.6 | -9.4 | -8.5 | -8.5 | -7.3 | -7.6 | -6.5 | -7.1 | -8.1 | -9.7 | -8.7 | -7 | -7.2 | -8.8 | -9.1 | -10.8 | -8.3 | -7.8 | -9 | -8.5 | -8.3 | -8.9 | -7 | -7.9 | -9.1 | -8.1 | -10 | -7.7 | -7.3 | 0.595484 |
DERZBLKQOCDDDZ-JLHYYAGUNA-N | N1(CCN(CC1)C/C=C/C=2C=CC=CC2)C(C=3C=CC=CC3)C=4C=CC=CC4 | -11.4 | -8.5 | -8.9 | -10 | -10.4 | -9.2 | -8.4 | -7.6 | -10.3 | -9.5 | -9.4 | -8.8 | -8.4 | -9.1 | -8.4 | -8.2 | -10.1 | -8.6 | -9.9 | -11.1 | -6.8 | -8.3 | -8.9 | -9.8 | -6.7 | -9.1 | -8.9 | -10.4 | -8.7 | -8.6 | -8.6 | -8 | -9.9 | -9.6 | -9.3 | -8.8 | -10.1 | -8.7 | -10.1 | -10.4 | -7.3 | -7.5 | -9.9 | -10.4 | -9.3 | -10.1 | -10.1 | -9.6 | -9.6 | -9.5 | -9.5 | -9.1 | -8.3 | -9.7 | -8.8 | -9.5 | -8.8 | -8.2 | 0.596666 |
SYLTYCLPHHSEIJ-XQMQJMAZNA-N | O=N(=O)C1=CC=2NC(=NC2C=C1)NC3=NC=C(C=C3)C | -8.1 | -9.5 | -8.5 | -8.9 | -9.2 | -8 | -9.1 | -7.7 | -7.8 | -7 | -8 | -8.3 | -7.2 | -8.4 | -8.7 | -8 | -8 | -8.4 | -8.9 | -9.8 | -8.9 | -8.3 | -7.6 | -8.2 | -8.7 | -8.1 | -8.7 | -7.1 | -8.6 | -8.1 | -8.9 | -7.9 | -8.3 | -10.8 | -7.7 | -8.6 | -8.1 | -7.7 | -8.4 | -8.2 | -6.8 | -7.9 | -8.3 | -8.5 | -8.7 | -8.6 | -8.9 | -8.3 | -8.7 | -8.2 | -8.9 | -8.1 | -8.1 | -8.9 | -8 | -8.9 | -7.1 | -8.9 | 0.562497 |
HTROFVQKJODSCL-QITGGICONA-N | O(C1=CC2=C(N=C(N=C2C=C1)C3=CC(NC(=O)CCC)=CC=C3)NC=4C=C5C(NN=C5)=CC4)CCN6CCCC6 | -11.1 | -9.9 | -10.3 | -11.6 | -11.5 | -9.5 | -4.9 | -8.3 | -10.1 | -8.7 | -9 | -9 | -8.8 | -12 | -9.6 | -9.5 | -11.5 | -9 | -10.8 | -13.2 | -7.6 | -9.2 | -10.1 | -10.9 | -7.6 | -9.4 | -9.7 | -8.3 | -11.4 | -10.2 | -9.9 | -10.1 | -10.4 | -10.5 | -9.5 | -9.9 | -10.7 | -10.2 | -9.6 | -10.2 | -8.7 | -9 | -10.8 | -10.9 | -10.8 | -10.1 | -10.7 | -9.5 | -10.5 | -10.6 | -10.9 | -10.1 | -10.6 | -10.8 | -10.3 | -8 | -10.3 | -8.7 | 0.197405 |
NOIIUHRQUVNIDD-CMLSCEPHNA-N | C1=CC(C(NNCCC(NCC2=CC=CC=C2)=O)=O)=CC=N1 | -8.4 | -7.3 | -8.5 | -9.2 | -8.8 | -7.3 | -9.5 | -7.2 | -7.7 | -7.4 | -7.7 | -8 | -7.3 | -9.2 | -7.9 | -6.4 | -8.4 | -8.1 | -8.3 | -9.4 | -8.2 | -7.3 | -7.5 | -7.6 | -8.7 | -7.7 | -7.7 | -8 | -8 | -8.1 | -7.5 | -6.5 | -8.5 | -8.7 | -8.5 | -8.3 | -7.9 | -6.7 | -8 | -9.7 | -6.8 | -7.3 | -7.5 | -8.6 | -8.3 | -8.1 | -8.3 | -8.5 | -8.3 | -8.2 | -8.5 | -8.1 | -7.5 | -7.5 | -6.7 | -9.5 | -8.2 | -8.7 | 0.526336 |
WYVNNPKMRYJEIX-HXTKINSTNA-N | N1=C(N=C(C(=C1)C(F)(F)F)NCC2=CC=CN=C2N(S(C)(=O)=O)C)NC3=CC4=C(C=C3)NC(=C4)O | -10.3 | -9.2 | -9.3 | -11.4 | -10.7 | -9.4 | -7 | -9.2 | -9.7 | -7.8 | -10 | -8.9 | -8.5 | -8.8 | -9.8 | -9.2 | -10 | -10.9 | -11.2 | -10.6 | -6.8 | -8.4 | -9.3 | -10.3 | -6.7 | -10.3 | -9.9 | -8.3 | -9.6 | -8.7 | -10.1 | -9 | -8.5 | -10.4 | -8.2 | -10.1 | -9.4 | -9.4 | -9.7 | -10.5 | -8.6 | -8.5 | -10.5 | -11.1 | -9.3 | -10.5 | -9.6 | -10.1 | -10.4 | -9.7 | -11.2 | -9.5 | -9.6 | -10.9 | -9 | -8.1 | -10 | -8.4 | 0.296395 |
XXPANQJNYNUNES-UHFFFAOYNA-N | C=1C=C(C=2CN(C)CC(C=3C=CC=CC3)C2C1)N | -8.1 | -7.9 | -9.2 | -8.3 | -8.3 | -8.3 | -8.3 | -6.8 | -9.8 | -8.2 | -8.5 | -7.9 | -7 | -9.5 | -7.1 | -7.7 | -7.5 | -8.1 | -7.9 | -9.5 | -8.6 | -7.2 | -7.9 | -7.8 | -6.9 | -8 | -9.2 | -7.8 | -7.8 | -7.4 | -8.1 | -7.3 | -7.1 | -7.9 | -9.5 | -7.8 | -7.3 | -7.3 | -9.6 | -10.8 | -6.5 | -6.4 | -8.1 | -8.9 | -7.9 | -7.6 | -8.4 | -7.6 | -7.8 | -7.3 | -8.3 | -9.1 | -7.2 | -8.4 | -7.6 | -8.4 | -7.1 | -7.2 | 0.77404 |
GSNOZLZNQMLSKJ-UHFFFAOYNA-N | C1=2N=C(C=C(N1N=CN2)N(CC)CC)C | -6 | -6 | -5.9 | -6.5 | -6.6 | -6 | -5.9 | -5.6 | -6.3 | -6.7 | -6.3 | -5.6 | -6 | -6 | -5.6 | -6 | -5.7 | -5.3 | -6 | -6.7 | -6.1 | -4.9 | -6 | -6 | -6.2 | -6.3 | -6.8 | -6.1 | -6.3 | -5.6 | -5.9 | -5.7 | -6 | -5.9 | -6.6 | -6.4 | -6 | -6 | -6.1 | -7.1 | -5.2 | -5.2 | -6 | -5.8 | -6 | -5.5 | -5.7 | -6.8 | -5.8 | -5.7 | -6.3 | -6.1 | -5.5 | -6.1 | -5.9 | -6.7 | -5.3 | -6.4 | 0.756894 |
VHOGYURTWQBHIL-HCKMINDGNA-N | C1=C(NC(C=2C=NOC2C)=O)C=CC(=C1)C(F)(F)F | -8.8 | -9.2 | -8.7 | -8.5 | -8.8 | -7.9 | -9 | -6.9 | -8.3 | -7.8 | -7.9 | -9.1 | -6.9 | -9.2 | -8.3 | -6.9 | -8.5 | -8.5 | -9 | -8.9 | -8.4 | -7.9 | -8 | -8 | -8.2 | -7.8 | -8 | -8.1 | -8.5 | -7.2 | -8.3 | -7.7 | -8 | -9.1 | -9.4 | -8.1 | -7.9 | -7.6 | -8.3 | -9.8 | -6.6 | -7.6 | -8.3 | -8.4 | -8.5 | -8 | -8.6 | -7.9 | -8.2 | -8 | -8.4 | -8.4 | -7.4 | -8.1 | -7.4 | -9.2 | -7.8 | -8.8 | 0.910823 |
DUDKAZCAISNGQN-UHFFFAOYNA-N | C=1(N(CCCN1)C)COC(C(C=2C=CC=CC2)(C3CCCCC3)O)=O | -9.4 | -8 | -7.9 | -8.4 | -8.7 | -6.9 | -5.6 | -6.8 | -9.1 | -8.1 | -7.9 | -7.4 | -7 | -8.2 | -7.2 | -7.4 | -7.3 | -7.1 | -8.4 | -9.9 | -8.4 | -7 | -8.1 | -8.1 | -8.6 | -8.5 | -8.4 | -8.3 | -8.7 | -7.5 | -8.1 | -7.4 | -8.2 | -8.8 | -9.2 | -8 | -8.2 | -7.2 | -8.9 | -9.7 | -6.5 | -7.1 | -8.7 | -8.8 | -9 | -8.8 | -8.1 | -7 | -7.3 | -8.1 | -8.7 | -8.9 | -7.2 | -7.8 | -7.6 | -8.8 | -7.7 | -6.5 | 0.834488 |
VOXZDWNPVJITMN-ZBRFXRBCNA-N | [C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC=C(O)C4)CC[C@@H]2O)C | -7.9 | -11.2 | -7.7 | -9.6 | -9.3 | -9.7 | -6.3 | -7.5 | -10.1 | -10.3 | -8.5 | -8.5 | -7.8 | -10 | -10.4 | -8.6 | -8.3 | -8.2 | -9.7 | -10.1 | -9.8 | -8.8 | -9 | -8.9 | -10.6 | -8.9 | -10.1 | -9.5 | -9.4 | -8.7 | -9.3 | -8.7 | -9 | -8.3 | -8.6 | -9.4 | -7.6 | -8.1 | -9.3 | -9.1 | -7 | -7.1 | -9.1 | -9.2 | -9.8 | -8 | -9.2 | -8.7 | -9.2 | -7.7 | -8.8 | -9.3 | -7.8 | -9.8 | -9 | -9.6 | -7.7 | -8.6 | 0.75717 |
XXJWYDDUDKYVKI-UHFFFAOYNA-N | COC=1C=C2C(=NC=NC2=CC1OCCCN3CCCC3)OC=4C=CC=5NC(C)=CC5C4F | -8 | -10.1 | -8.8 | -10.1 | -9.8 | -8 | -7.9 | -7.7 | -9.4 | -7.1 | -8.5 | -9.3 | -8.3 | -10.1 | -8.3 | -8 | -9.1 | -9.2 | -9.6 | -10.7 | -6.5 | -7.6 | -9 | -9.3 | -6.6 | -8.1 | -9.4 | -8.1 | -9.7 | -8.5 | -8.5 | -8.4 | -9.8 | -9 | -8.2 | -8.4 | -9.6 | -8.1 | -9.2 | -9.8 | -7.9 | -7.6 | -9.9 | -9.1 | -9 | -9 | -10.2 | -9.6 | -9.6 | -8.7 | -9.4 | -9 | -8 | -8.9 | -9.2 | -9.4 | -8.1 | -7.6 | 0.371025 |
RFVBRKXQYUDGIO-LBOYIXSDNA-N | O=C(NC=1C=C(C=NC1)C=CC2=CC=NC=C2)C(N)CC=3C=4C(NC3)=CC=CC4 | -10.1 | -9 | -9.9 | -10.5 | -10.8 | -9 | -7.8 | -7.6 | -9.7 | -8.4 | -9.2 | -9.2 | -7.7 | -9.8 | -9 | -8.4 | -9.6 | -9.2 | -10.3 | -10.8 | -7 | -7.8 | -9.2 | -9.6 | -7.1 | -8.9 | -9 | -8.9 | -9.6 | -8.6 | -9.3 | -8.5 | -9.8 | -9.7 | -8.1 | -10 | -9.4 | -8.3 | -9.2 | -10.9 | -7.5 | -8.8 | -10.1 | -9.9 | -9.3 | -9 | -10.2 | -10.3 | -10.8 | -9.4 | -10.1 | -9.4 | -8.6 | -9.4 | -8.5 | -10.4 | -8.7 | -10.3 | 0.473528 |
JWHAUXFOSRPERK-UHFFFAOYNA-N | C=1(C(=O)CCC2=CC=CC=C2)C(OCC(O)CNCCC)=CC=CC1 | -8.7 | -8.5 | -7.8 | -8.4 | -7.7 | -7.5 | -8.9 | -6.2 | -8.8 | -7.7 | -7.1 | -7.9 | -5.8 | -9.1 | -7.7 | -7.1 | -8.2 | -7.5 | -8.3 | -8.7 | -7.9 | -6.4 | -7.1 | -7.5 | -7.1 | -7.5 | -7.4 | -7.4 | -7.9 | -7.7 | -7.2 | -6.8 | -7.6 | -8.1 | -8.9 | -7.6 | -7.4 | -6.7 | -8.3 | -9.6 | -6.2 | -7.4 | -7.9 | -8.2 | -7.6 | -7.1 | -8.7 | -7.3 | -8.1 | -7.7 | -7.4 | -7.4 | -7.5 | -7.7 | -6.9 | -9.1 | -7.4 | -8.8 | 0.486536 |
ZLHFILGSQDJULK-RPGFEBOUNA-N | C=1(C=CC=C(C1C=2C=3C=C(C=CC3C4=C(CN2)C=NC(=N4)NC=5C=CC(=C(C5)OC)C(=O)O)Cl)F)OC | -9.2 | -9.6 | -9.1 | -11.9 | -9.2 | -9.9 | -3.5 | -8.9 | -10.4 | -8.3 | -9.6 | -8.2 | -8.7 | -8.6 | -8 | -8.4 | -10.2 | -9.4 | -10.8 | -10.4 | -7.1 | -8.4 | -9.1 | -10.1 | -6.6 | -8.5 | -9.4 | -7.9 | -8.3 | -8.9 | -9.3 | -9.3 | -7.8 | -8.2 | -8.5 | -9.2 | -8 | -9.8 | -9.8 | -9.1 | -7.8 | -9.1 | -9.7 | -11.2 | -7.4 | -9.1 | -9.5 | -10.2 | -10 | -8.1 | -10.5 | -9.2 | -9.3 | -9.8 | -8.9 | -6.7 | -9.2 | -7.9 | 0.334716 |
AAQOQKQBGPPFNS-UHFFFAOYNA-N | BrC=1C(C[N+](CC)(C)C)=CC=CC1 | -5.7 | -6.3 | -6.2 | -6 | -5.5 | -5.7 | -5.3 | -4.5 | -6.3 | -6.1 | -5.8 | -5.5 | -4.8 | -6.6 | -5.1 | -5.7 | -5.1 | -4.9 | -5.6 | -6.1 | -6.1 | -4.6 | -5.9 | -5.6 | -6.2 | -6 | -6.4 | -6.1 | -5.8 | -5.5 | -6 | -5.3 | -6 | -5.4 | -6.6 | -5.6 | -5.8 | -5.6 | -6.3 | -6.6 | -4.4 | -4.9 | -5.9 | -6.4 | -5.8 | -5.4 | -5.6 | -6.1 | -5.3 | -5.6 | -5.6 | -5.9 | -5.4 | -6 | -5.3 | -6.4 | -4.8 | -5.4 | 0.71561 |
MNSCVRXKDINXEY-HCKMINDGNA-N | S1(N(C(C(=O)C2=C1C=CC=C2)C(NC=3N=CC=CC3)=O)C)(=O)=O | -7.6 | -7.9 | -9.1 | -9.2 | -8.7 | -8.1 | -5.6 | -7.3 | -8.6 | -9.6 | -7 | -7.6 | -7.3 | -8 | -7.3 | -7.9 | -8.6 | -7.2 | -8.9 | -9.7 | -9.5 | -6.2 | -8.1 | -9 | -7 | -8.1 | -9.2 | -7.9 | -9.5 | -8.5 | -8.1 | -7.3 | -7.8 | -9.2 | -7.3 | -9 | -7.5 | -7.5 | -8.2 | -10.2 | -7 | -8.6 | -8.8 | -8.9 | -8.6 | -9.3 | -9 | -8.3 | -9.1 | -8 | -8.9 | -9.1 | -7.8 | -8.6 | -7.9 | -9.2 | -8.9 | -7.2 | 0.825064 |
DFMCXVONDDGQIY-MZSCVVMKNA-N | ClC=1C=2C(C3=CC=C(C=C3)C(=O)N)=CNC2N=CC1 | -7.7 | -9.8 | -8.3 | -9.8 | -9.6 | -8.2 | -9.2 | -6.8 | -9.1 | -8.4 | -8.5 | -9.5 | -7.6 | -8.9 | -9.1 | -7.8 | -7.7 | -7.8 | -8.5 | -9.5 | -9.1 | -8.8 | -8.2 | -8.4 | -8.9 | -8.1 | -9.6 | -8.8 | -8.4 | -7.6 | -8.8 | -7.9 | -8.6 | -9.5 | -9.7 | -8.1 | -7.4 | -7.6 | -9.5 | -10.6 | -6.6 | -7.3 | -8.6 | -8.6 | -8.7 | -7.4 | -9.2 | -8.6 | -8.1 | -7 | -8.5 | -8.9 | -8.1 | -9.5 | -8.1 | -9.4 | -7.2 | -8 | 0.752001 |
QYZOGCMHVIGURT-YLBMWQQONA-N | C=1C=C2C(=NC=NC2=CC1OCCCN(CCO)CC)NC=3C=C(NN3)CC(NC4=CC=CC(=C4)F)=O | -8.8 | -9.1 | -9.3 | -9.2 | -10.4 | -9.3 | -5.5 | -8.1 | -8.2 | -7.8 | -8.2 | -9.1 | -7.7 | -8.7 | -8.7 | -8.6 | -10 | -9.4 | -8.7 | -9.5 | -7.7 | -7.5 | -8.8 | -9.7 | -6.5 | -8.8 | -8.3 | -7.5 | -10 | -8.1 | -9.4 | -8.8 | -9.6 | -10.1 | -8.4 | -9.7 | -8.8 | -8.4 | -8.5 | -9.2 | -7.3 | -7.6 | -9.7 | -9.2 | -8.5 | -9 | -9.8 | -9.2 | -10.1 | -8.4 | -9.2 | -9 | -7.8 | -9 | -8.5 | -8.9 | -8.4 | -9.4 | 0.20254 |
RQXCLMGKHJWMOA-UHFFFAOYNA-N | OC(C1=CC=CC=C1)(C2=CC=CC=C2)CCN3CCCCC3 | -9.3 | -7 | -7.4 | -8.5 | -8.6 | -7.8 | -5.8 | -6.7 | -9 | -8.6 | -7.9 | -6.9 | -6.8 | -8.1 | -7.3 | -7.3 | -7.7 | -6.8 | -7.6 | -9.6 | -8.4 | -6.5 | -7.6 | -7.7 | -8 | -8.2 | -9.1 | -9.3 | -8 | -7.9 | -7.4 | -7.3 | -8.1 | -8.1 | -9.3 | -8.3 | -7.3 | -7.6 | -8.7 | -9.1 | -6.2 | -6.5 | -8.3 | -9.2 | -8.9 | -7.9 | -8.3 | -7.9 | -8.2 | -7.8 | -8 | -8.7 | -7 | -8.8 | -7 | -9 | -6.8 | -8.2 | 0.906713 |
VVBLNCFGVYUYGU-UHFFFAOYNA-N | C(C1=CC=C(C=C1)N(C)C)(C=2C=CC(=CC2)N(C)C)=O | -7.1 | -8.5 | -8.9 | -7.7 | -8.2 | -7.2 | -8.2 | -6 | -7.6 | -6.6 | -7.5 | -8.8 | -6.6 | -8.5 | -8.1 | -7.4 | -7.8 | -7.5 | -7.9 | -8 | -7 | -6.9 | -7.1 | -7.7 | -6.1 | -7.6 | -8 | -7.1 | -7.9 | -6.5 | -7.7 | -7.1 | -7.6 | -8.6 | -8.1 | -7.6 | -6.9 | -7.2 | -7.7 | -8.3 | -6 | -6.7 | -7.6 | -7.5 | -8.5 | -7.2 | -8.8 | -7.6 | -7.6 | -6.7 | -7.6 | -7.3 | -7 | -8 | -7.2 | -8.6 | -6.7 | -8.1 | 0.79627 |
POFWRMVFWIJXHP-GPQMBLKYNA-N | O1C(N2C3=NC=NC(NCC4=CC=CC=C4)=C3N=C2)CCCC1 | -9.2 | -9.6 | -9.2 | -9.3 | -9.2 | -8.3 | -9.4 | -7 | -8.7 | -7.4 | -8.1 | -7.8 | -7.3 | -9.1 | -8.4 | -8.4 | -8.9 | -8.7 | -9 | -10 | -7.7 | -7.6 | -8.3 | -8.9 | -7.4 | -8.8 | -8.5 | -7.2 | -9.1 | -8.1 | -8.5 | -8 | -8.7 | -9.9 | -8.4 | -8.8 | -7.8 | -7.6 | -8.6 | -8.8 | -7.2 | -7.5 | -9.4 | -8.7 | -8.9 | -8.6 | -10.1 | -9.4 | -9.2 | -8 | -8.6 | -8.4 | -8.3 | -9.1 | -7.9 | -9.8 | -8 | -9.6 | 0.801825 |
YAEMHJKFIIIULI-YENFCIRVNA-N | C=1(SC(=CN1)N(=O)=O)NC(NCC2=CC=C(C=C2)OC)=O | -7.7 | -8.6 | -8.3 | -9 | -8.6 | -7.6 | -9.5 | -7 | -7.6 | -7.3 | -7.3 | -8.4 | -7.3 | -8.3 | -8.2 | -7.5 | -8.4 | -8.2 | -8.3 | -8.9 | -7.3 | -7.3 | -7.8 | -8 | -6.2 | -7.7 | -8.1 | -7 | -8.4 | -6.9 | -8.1 | -7.3 | -8 | -8.9 | -7.8 | -7.8 | -7.6 | -7 | -7.8 | -8.5 | -6.6 | -7.3 | -8.1 | -8 | -8.1 | -8.2 | -8.5 | -8.5 | -7.9 | -8.2 | -8.1 | -7.7 | -7.4 | -8 | -7.3 | -8.6 | -7.4 | -8.3 | 0.651209 |
HTSPEPIHPNWONI-LPQWTHIFNA-N | C1CC(CC2=CC[C@@H]3[C@@H]([C@@]12C)[C@H](C[C@]4([C@H]3CC[C@@H]4C(C=O)O)C)O)=O | -7.8 | -9.5 | -7.6 | -8.1 | -9.2 | -8.7 | -6.5 | -7.4 | -9.2 | -9.3 | -7.7 | -7.2 | -7.6 | -7.6 | -7.3 | -7.4 | -8.6 | -7.5 | -9.3 | -10.1 | -8.5 | -6.6 | -8.8 | -8.3 | -8.7 | -9 | -8.5 | -7.2 | -8.7 | -7.9 | -8.9 | -8.5 | -8 | -7.4 | -7 | -5.9 | -7 | -8.4 | -8.8 | -8.5 | -6.9 | -7 | -8.4 | -9 | -9 | -8.1 | -8.7 | -8.6 | -8.4 | -7.6 | -8.9 | -6.6 | -7.9 | -7.9 | -8.2 | -9.8 | -8.1 | -7.6 | 0.595377 |
KTEIFNKAUNYNJU-ZFJUVRDGNA-N | C=1C(=C(C(=C(F)C1)Cl)C(OC2=CC(=CN=C2N)C3=CN(N=C3)C4CCNCC4)C)Cl | -9 | -11.1 | -9.6 | -9.9 | -10.3 | -8.9 | -5.2 | -8.1 | -10.8 | -8.3 | -8.8 | -8.4 | -7.8 | -8.8 | -8.2 | -8.6 | -10 | -8.6 | -9.7 | -10.6 | -7.2 | -7.1 | -9.6 | -9.9 | -6.3 | -9.1 | -8.3 | -9 | -10.4 | -8.9 | -9.7 | -9.2 | -8.9 | -9.1 | -9.8 | -9.1 | -8.3 | -8.8 | -10.1 | -11.5 | -8.3 | -7.8 | -10.2 | -9.5 | -9.2 | -8.8 | -9.3 | -8.8 | -9.9 | -8.6 | -10 | -9.7 | -8.5 | -10 | -9.2 | -7.2 | -8.6 | -9.7 | 0.533055 |
XVECMUKVOMUNLE-UQTXSIHNNA-N | C1=CN2C(C=C1)=C(C(=N2)C3=CC=CC=C3)C=4C=C5C(=NN4)NN=C5N | -9.4 | -9.6 | -9 | -11.2 | -10.1 | -8.9 | -6.6 | -8.2 | -11 | -10.3 | -10.5 | -8.3 | -9.1 | -10.8 | -8.4 | -8.6 | -9.7 | -8.4 | -10.7 | -11.6 | -8.4 | -7.8 | -9.2 | -9.7 | -6.9 | -9.5 | -8.9 | -10.3 | -7.8 | -10.4 | -10.1 | -9.6 | -9.1 | -9.5 | -12.3 | -10 | -8.6 | -8.9 | -11.6 | -12.8 | -7.8 | -8.6 | -10.6 | -10.1 | -10 | -9.3 | -9.4 | -9 | -9.8 | -9 | -9.8 | -10.4 | -8.2 | -10.5 | -9.1 | -9 | -9.3 | -8 | 0.519331 |
KQMPRSZTUSSXND-YVLNATIJNA-N | C=1C(NC(=O)CC2=CC(=CC=C2OC)OC)=NC(=C(C#N)C1N)OCC | -7.9 | -8.1 | -8.6 | -8.7 | -8 | -7.1 | -8.1 | -6.4 | -8.1 | -6.6 | -7.5 | -6.4 | -7.1 | -7.8 | -7.5 | -6.9 | -7.9 | -7.1 | -8.1 | -8.8 | -7.4 | -6.7 | -7.6 | -7.7 | -6.5 | -7.7 | -7.4 | -7.1 | -7.9 | -6.5 | -8.3 | -6.8 | -7.3 | -7.6 | -7.5 | -7.4 | -7.5 | -7.3 | -7.8 | -9.1 | -6.4 | -6.7 | -7.5 | -7.3 | -8.4 | -7.3 | -7.8 | -7.8 | -7.9 | -7.1 | -8 | -8.1 | -7.4 | -7.6 | -6.9 | -8.8 | -7.6 | -7.7 | 0.779551 |
KDKUVYLMPJIGKA-CMJYGJQNNA-N | C=1(C(=CC=CC1F)F)C(N2N=C(NC=3C=CC(=CC3)S(=O)(N)=O)N=C2N)=O | -9.2 | -10.4 | -9.2 | -10 | -9.9 | -8.3 | -7.7 | -8.8 | -9 | -8.3 | -9.3 | -9.5 | -8.1 | -8.9 | -8.8 | -8.7 | -9.9 | -8.8 | -9.2 | -10.1 | -7 | -7.6 | -8.3 | -9.3 | -6.5 | -9.4 | -8.4 | -8.3 | -9.6 | -8.1 | -8.8 | -9.3 | -9.4 | -9.5 | -7.8 | -8.9 | -8.2 | -8.5 | -9.6 | -9.7 | -8 | -8 | -9.7 | -9.4 | -9.7 | -9.8 | -10.2 | -9.3 | -10.8 | -8.7 | -9.4 | -8.7 | -8 | -8.8 | -8.6 | -8.6 | -8.5 | -7.8 | 0.602789 |
IUWVALYLNVXWKX-UHFFFAOYNA-N | C(C=1C=CC(=CC1)N)(=O)OCCCC | -6.2 | -6.7 | -6.2 | -6.8 | -6.6 | -6.1 | -6.6 | -5.4 | -6.5 | -6.1 | -5.8 | -6.7 | -5.4 | -7 | -6.7 | -5.4 | -5.3 | -6.3 | -6.6 | -6.7 | -6.1 | -6 | -5.8 | -5.8 | -5.9 | -6.2 | -6.7 | -6.3 | -5.9 | -5.7 | -6.2 | -5.9 | -6.2 | -6.7 | -6.7 | -6 | -6.1 | -5.7 | -6.1 | -7.2 | -5.1 | -5.7 | -5.9 | -6.4 | -6.6 | -6.2 | -6.9 | -6.8 | -6.3 | -5.7 | -5.8 | -6.1 | -6.2 | -6.5 | -5.5 | -6.8 | -5.8 | -6.9 | 0.452921 |
DOLVPVSWTLFZMQ-CYSPOYASNA-N | FC(F)(F)C1=CC(NC(=O)NC2=CC=C(C3=C(N)C4=NC=CN=C4C=C3)C=C2)=CC=C1 | -11.2 | -11.7 | -10.2 | -11.6 | -12 | -10 | -8.1 | -8.2 | -9.2 | -8.3 | -9.6 | -10.5 | -9.8 | -9.5 | -10.3 | -9.7 | -10.9 | -9.6 | -10.4 | -9.9 | -7.9 | -8.9 | -9.3 | -10.1 | -9 | -9.8 | -9.8 | -9.8 | -10 | -9.5 | -8.9 | -9.7 | -10.2 | -11.4 | -8.7 | -10.1 | -10.1 | -9.3 | -9.7 | -9.8 | -7.9 | -9.1 | -11.4 | -10.7 | -9.4 | -10.3 | -11.2 | -11 | -11.1 | -9 | -10.9 | -9.3 | -8.5 | -9.8 | -9.6 | -10.9 | -9.6 | -10.8 | 0.377237 |
XKFTZKGMDDZMJI-VEORKLDJNA-N | O=C(N1CC2=C(NN=C2NC(=O)C=3C=CC(N4CCN(CC4)C)=CC3)C1)C(OC)C5=CC=CC=C5 | -10.5 | -10.6 | -11.1 | -10.3 | -10.5 | -9.9 | -4.9 | -8.2 | -9.2 | -9.3 | -9.6 | -9.6 | -8.3 | -8.9 | -8.2 | -10.2 | -9.1 | -9.1 | -9.2 | -10.4 | -7.4 | -7.6 | -10.2 | -9 | -6.3 | -8.7 | -8.5 | -8.9 | -6.3 | -8.8 | -9.1 | -9.3 | -9.7 | -11 | -8.4 | -9 | -9.7 | -9 | -10.9 | -9.5 | -8.6 | -8.3 | -10 | -9.7 | -8.9 | -10 | -10.3 | -9.3 | -9.2 | -8.2 | -9.6 | -9.4 | -8.1 | -9.8 | -8.9 | -7.6 | -9 | -10.3 | 0.570635 |
SEEPANYCNGTZFQ-YHMJCDSINA-N | S(NC1=NC=CC=N1)(C=2C=CC(=CC2)N)(=O)=O | -7.4 | -7.9 | -8.1 | -7.9 | -7.4 | -7.5 | -7.2 | -6.1 | -7.8 | -7.7 | -6.8 | -7.5 | -6.9 | -7.2 | -7.2 | -7.1 | -7.2 | -7.1 | -7 | -7.8 | -7.3 | -6.1 | -6.7 | -6.8 | -7.4 | -6.8 | -7.3 | -7.4 | -7 | -7.1 | -6.7 | -6.9 | -7.2 | -8.2 | -7.8 | -7.7 | -7.4 | -6.4 | -7.7 | -8.9 | -6.3 | -7.1 | -7.2 | -7.5 | -7.8 | -7.4 | -8.1 | -7.3 | -7.6 | -7.2 | -8.1 | -7.3 | -6.4 | -7.6 | -7.1 | -7.5 | -7.1 | -7.4 | 0.78714 |
VQPBIJGXSXEOCU-VVKINWOJNA-N | FC(F)(F)C1=NC(NC(=O)NC=2C=3C(N=CC2)=CC(OC)=CC3)=CC=C1 | -9.4 | -9.5 | -9.8 | -9.8 | -10.4 | -8.8 | -10.2 | -7.7 | -9.5 | -8 | -8.6 | -8.1 | -8.9 | -9.3 | -8.9 | -8.6 | -9.2 | -9.2 | -10 | -10.2 | -7.4 | -8.3 | -8.9 | -9.2 | -7.8 | -9.1 | -9.1 | -8.5 | -9.4 | -9.3 | -9.4 | -9 | -9.3 | -11.3 | -8.4 | -9.2 | -9.1 | -8.6 | -9.1 | -9.7 | -8.2 | -8 | -10 | -9.6 | -9.6 | -8.8 | -10 | -9.6 | -10.8 | -9.1 | -9.8 | -9.5 | -9.1 | -9.8 | -9.1 | -11.1 | -8.6 | -10.3 | 0.728308 |
QAGYKUNXZHXKMR-OJWIKGAMNA-N | N1([C@H](C(NC(C)(C)C)=O)C[C@H]2[C@@H](C1)CCCC2)C[C@H]([C@@H](NC(C3=C(C(O)=CC=C3)C)=O)CSC4=CC=CC=C4)O | -10.3 | -8.5 | -8.4 | -9.6 | -9.8 | -8.6 | -0.6 | -7.7 | -9.2 | -8 | -8 | -8.4 | -8.1 | -9.1 | -8 | -8.1 | -9.3 | -8.7 | -10.5 | -11.2 | -6.4 | -8.1 | -8.5 | -10.4 | -6 | -8.5 | -9 | -7.8 | -5.4 | -8 | -9.3 | -8.4 | -8 | -9.2 | -8.4 | -9.3 | -7.9 | -9.2 | -9.8 | -11.9 | -7.9 | -8.3 | -9.6 | -10.8 | -6.8 | -9.3 | -9.5 | -8.7 | -8.7 | -9.9 | -10.1 | -9.4 | -7.5 | -9.7 | -8 | -5.3 | -8.6 | -7.6 | 0.326501 |
METKIMKYRPQLGS-YHSKDTNENA-N | C(=O)(CC1=CC=C(OCC(CNC(C)C)O)C=C1)N | -7 | -7.5 | -7.3 | -7.2 | -7.7 | -6.3 | -7.7 | -5.6 | -7.8 | -6.5 | -6.6 | -7.5 | -6.8 | -7.9 | -6.7 | -6.3 | -6.9 | -7.3 | -7.3 | -7.9 | -6.9 | -6.3 | -6.7 | -7 | -6.7 | -6.8 | -6.7 | -6.4 | -7.5 | -6.4 | -7 | -6.3 | -7.4 | -8 | -8.1 | -7 | -6.8 | -6.3 | -7 | -8.2 | -5.5 | -6 | -6.8 | -6.8 | -7.3 | -6.6 | -7.8 | -7.1 | -7.2 | -6.7 | -7 | -7 | -6.6 | -7 | -6.5 | -7.5 | -6.3 | -7.8 | 0.637674 |
PIJVFDBKTWXHHD-GFWSYVERNA-N | [C@]12([C@@H](N(C)C3=C1C=C(OC(=O)NC)C=C3)N(C)CC2)C | -7.4 | -8 | -7.7 | -7.3 | -7.6 | -7.5 | -6.2 | -7.3 | -8.7 | -7.5 | -7.6 | -6.9 | -7 | -7.7 | -7.3 | -7.4 | -7.2 | -6.7 | -7.8 | -8.3 | -7.5 | -6.9 | -7.3 | -7.5 | -7.6 | -8 | -8.1 | -7.5 | -7.7 | -7.5 | -7.4 | -7.4 | -7.2 | -7.9 | -8.4 | -7.4 | -7.3 | -7 | -8.4 | -9.5 | -6.2 | -6.6 | -8.1 | -7.8 | -8.1 | -6.9 | -8 | -7.5 | -7.7 | -7 | -9 | -8.4 | -7.8 | -7.9 | -7.2 | -9.3 | -7.1 | -8.1 | 0.84824 |
RITAVMQDGBJQJZ-DXAUXPAJNA-N | S(C=1C=C2NN=C(C2=CC1)C=CC3=NC=CC=C3)C=4C(C(=O)NC)=CC=CC4 | -9.5 | -9.9 | -10.6 | -10.8 | -10.5 | -9 | -9.8 | -8.4 | -9.4 | -8.7 | -9.1 | -10.5 | -7.9 | -10.1 | -9.3 | -8.4 | -10.6 | -9 | -10.1 | -10 | -7.7 | -7.8 | -9.9 | -9.7 | -8.2 | -9 | -9.5 | -8.7 | -10.2 | -8.6 | -9.1 | -8.4 | -9.3 | -10.4 | -8.7 | -9.1 | -9 | -8.3 | -9.6 | -9.5 | -7.6 | -7.8 | -10.2 | -9.8 | -10 | -9.3 | -11.2 | -9.9 | -9.8 | -8.4 | -9.5 | -8.4 | -8.5 | -9.7 | -9.4 | -11.7 | -9 | -10.6 | 0.524191 |
HXHAJRMTJXHJJZ-PMWDVLQYNA-N | NC(=O)C=1C(=NSC1NC(=O)NCCCCN2CCCC2)OCC=3C(F)=CC(Br)=CC3F | -8.3 | -8.8 | -8.6 | -9.5 | -9.5 | -7.8 | -6.9 | -6.8 | -8.7 | -7 | -7.7 | -7.9 | -7.1 | -8.1 | -7.8 | -8.1 | -9 | -8.7 | -9.1 | -9.1 | -6.5 | -7.5 | -7.9 | -8.9 | -8.2 | -7.9 | -8.5 | -7.6 | -8.9 | -7.9 | -7.4 | -7.7 | -9.7 | -8.7 | -7.3 | -9.2 | -8.2 | -8 | -8.3 | -9 | -7.1 | -6.9 | -8.6 | -8.4 | -8.5 | -8.1 | -9.7 | -9.2 | -8.7 | -8.7 | -9.4 | -8.3 | -8.3 | -7.8 | -8.4 | -9 | -7.6 | -9.1 | 0.403012 |
TVLFEDKEAOXRCZ-UYBDAZJANA-N | OC(C1=CC=C(C=2NC3=NC=CN=C3C2CC)C=C1)(C)C | -7.9 | -9.3 | -8.7 | -9 | -9 | -8.3 | -8.9 | -7.4 | -8 | -7.3 | -7.8 | -8.6 | -7.1 | -8.5 | -8.7 | -7.9 | -7.6 | -8.4 | -8.5 | -9.4 | -8.1 | -7.8 | -7.4 | -8.2 | -6.9 | -7.6 | -8.7 | -7.8 | -8.8 | -7.1 | -8.2 | -7.9 | -8 | -9 | -9.3 | -7.9 | -7.4 | -7.6 | -8.8 | -9.6 | -6.6 | -8.1 | -8.8 | -8.3 | -8.6 | -7.8 | -8.7 | -8.8 | -8.3 | -7.5 | -8.3 | -8.1 | -7.8 | -8.7 | -7.7 | -8.8 | -7.1 | -7.5 | 0.772992 |
WUADCCWRTIWANL-UHFFFAOYNA-N | C=1OC2=CC(O)=CC(=C2C(C1C=3C=CC(OC)=CC3)=O)O | -7.5 | -10.1 | -8.5 | -9.9 | -8.9 | -7.8 | -9.2 | -7.6 | -8.4 | -7.6 | -8.1 | -9 | -7.5 | -9.2 | -9.2 | -8 | -7.9 | -7.8 | -8.7 | -9.6 | -9.2 | -8.7 | -7.5 | -8.2 | -8.4 | -7.9 | -8.9 | -7.4 | -8.6 | -7.5 | -8.7 | -8.2 | -8.3 | -9.9 | -9.1 | -8.3 | -7.4 | -7.6 | -8.7 | -9.3 | -7.1 | -7.2 | -8.3 | -7.9 | -8.9 | -8 | -8.9 | -8.4 | -8.8 | -7.8 | -8.2 | -8.5 | -8.3 | -9 | -8 | -9.6 | -7.3 | -8 | 0.75601 |
QPPBRPIAZZHUNT-YAQRNVERNA-N | S(NC1=NC(C)=CC=N1)(C=2C=CC(=CC2)N)(=O)=O | -7.9 | -8.6 | -7.7 | -8 | -7.9 | -7.9 | -7.6 | -6.1 | -8.2 | -7.9 | -7.1 | -7.9 | -7 | -7.7 | -7 | -6.8 | -7.3 | -7.3 | -7.2 | -8.5 | -7.6 | -6.3 | -6.9 | -6.9 | -7.6 | -7 | -8 | -7.5 | -7.5 | -7.8 | -7.3 | -7.6 | -7.4 | -8.7 | -8.4 | -7.7 | -7.1 | -6.8 | -8.1 | -8.8 | -6.6 | -6.9 | -7.9 | -7.9 | -8.1 | -7.6 | -8.5 | -7.6 | -7.8 | -7.1 | -8 | -7.9 | -6.8 | -7.9 | -7.7 | -8.1 | -7.5 | -6.8 | 0.810737 |
RYYNGWLOYLRZLK-IYGFCSSANA-N | FC(F)(F)C=1C(=NC(NC2=CC=3C4N(C(C3C=C2)CC4)C(=O)CNC(=O)C)=NC1)NC5CCC5 | -9.7 | -9.2 | -9.7 | -10.8 | -11.1 | -9.9 | -5.6 | -8.9 | -9.6 | -9.4 | -10.2 | -9 | -8 | -9.5 | -8.1 | -8.9 | -10.6 | -10 | -9.8 | -10.9 | -7.3 | -7.6 | -9.8 | -10.5 | -6 | -9.9 | -9.5 | -9.1 | -7.5 | -9.1 | -9.4 | -8.9 | -10.3 | -9.7 | -8.8 | -10.5 | -10.6 | -9.8 | -11.1 | -10.6 | -9.3 | -9 | -10 | -11.1 | -8.1 | -9.3 | -9.6 | -11.3 | -9.8 | -8.6 | -10.7 | -10.3 | -8.8 | -10.3 | -9.3 | -7.7 | -9.1 | -10.5 | 0.584198 |
AUZONCFQVSMFAP-UHFFFAOYNA-N | N(C(SSC(N(CC)CC)=S)=S)(CC)CC | -4.5 | -5.5 | -4.3 | -5 | -4.8 | -4.7 | -5 | -4.2 | -5.3 | -5.1 | -4.3 | -4.8 | -4.1 | -4.7 | -4.5 | -4.4 | -4.8 | -4.6 | -4.6 | -5.3 | -5.1 | -3.5 | -4.8 | -4.7 | -5.4 | -5 | -4.5 | -5.4 | -5.2 | -4.3 | -4.9 | -4.7 | -4.3 | -4.4 | -5.4 | -5.3 | -4.9 | -4.6 | -4.8 | -5.3 | -3.7 | -3.9 | -5.1 | -5 | -5.3 | -4.4 | -5 | -4.8 | -4.6 | -4.2 | -4.8 | -4.6 | -4.4 | -5 | -4.8 | -5.5 | -4.5 | -4.2 | 0.573135 |
AUYYCJSJGJYCDS-YROMPDBNNA-N | C1(=C(C=C(C=C1I)C[C@@H](C(=O)O)N)I)OC2=CC(I)=C(C=C2)O | -7.3 | -7.5 | -6.1 | -7.4 | -7.6 | -6.9 | -5.3 | -7 | -7.6 | -5.7 | -6.9 | -6.3 | -6.7 | -7.7 | -6.2 | -7.2 | -7.8 | -7 | -8.6 | -8.5 | -7.2 | -6.6 | -7.6 | -7.4 | -5.5 | -6.2 | -7.4 | -6.1 | -7.8 | -7.3 | -7 | -6.7 | -6.4 | -6.4 | -6.2 | -7 | -7.1 | -7.3 | -7.6 | -8.1 | -6.2 | -6.2 | -8.1 | -7.6 | -8.2 | -6.9 | -7.1 | -7.2 | -7.5 | -6.7 | -7.6 | -7.4 | -7.2 | -7.6 | -7.7 | -9.9 | -6.7 | -5.9 | 0.42671 |
YJGVMLPVUAXIQN-XVVDYKMHNA-N | O1C[C@H]2[C@@H]([C@@H](C=3C([C@@H]2O)=CC=4OCOC4C3)C5=CC(OC)=C(OC)C(OC)=C5)C1=O | -7.5 | -7.2 | -7.9 | -8.3 | -8.1 | -8.2 | -5.5 | -7.6 | -9.3 | -7 | -7.3 | -7.6 | -7.7 | -8 | -6.9 | -8.7 | -8.2 | -8.5 | -9.2 | -10.1 | -6.7 | -7.2 | -8.6 | -8.6 | -5.9 | -6.7 | -7.3 | -6.8 | -7.9 | -6.9 | -8.2 | -7.8 | -7.4 | -6.8 | -7 | -6.7 | -7.9 | -8.3 | -8.5 | -9.9 | -6.7 | -6.9 | -7.9 | -9 | -7.3 | -8 | -8.3 | -7.8 | -8.9 | -7.5 | -8.1 | -7.1 | -7.2 | -9 | -7.6 | -6.4 | -8.6 | -6.8 | 0.762917 |
WQGDQGAFSDMBLA-QWOVJGMINA-N | O=C(NC=1SC=2CCCCC2C1C#N)C=3C=CC=C4C=CC=CC34 | -9.2 | -10.4 | -9.4 | -10.3 | -9.7 | -8.8 | -8.7 | -7.9 | -9.3 | -8 | -9.2 | -8 | -7.8 | -9.4 | -9.1 | -8.5 | -8.7 | -8.4 | -9.8 | -10.4 | -9.1 | -8.1 | -8.9 | -9.2 | -6.6 | -9.3 | -9.7 | -7.5 | -10.1 | -8.3 | -9.5 | -8.7 | -9.7 | -7.9 | -8.2 | -8.9 | -8.5 | -8.4 | -9.7 | -9.7 | -7.6 | -8 | -9.8 | -9 | -9.3 | -8.4 | -9.2 | -10.3 | -10.4 | -8.4 | -9.9 | -9.6 | -8.6 | -10.1 | -8.9 | -9.7 | -8.3 | -9.5 | 0.725125 |
DQKXQSGTHWVTAD-UHFFFAOYNA-N | N1(CCCOC=2C=CC(OCCCC)=CC2)CCOCC1 | -6.8 | -7.4 | -7.1 | -7.3 | -7.1 | -5.7 | -7.9 | -5.8 | -7.1 | -6.3 | -6.2 | -7.5 | -6.2 | -7.8 | -7.2 | -6.6 | -6.5 | -7.2 | -6.7 | -7 | -6.7 | -6 | -6.6 | -6.2 | -6.5 | -6.6 | -7.5 | -6.5 | -7.2 | -6.1 | -6.5 | -6.2 | -7.2 | -7.6 | -6.8 | -6.7 | -6.5 | -6.2 | -6.7 | -7.1 | -5.6 | -5.9 | -6.8 | -6.5 | -7.4 | -6.3 | -7.1 | -6.9 | -6.9 | -6.6 | -6.9 | -6.7 | -6.5 | -7.1 | -6.3 | -7.9 | -6.6 | -7.6 | 0.655025 |
HHFBDROWDBDFBR-PINXXQJSNA-N | C1C2=CN=C(NC=3C=CC(C(=O)O)=CC3)N=C2C4=C(C(=N1)C=5C(F)=CC=CC5F)C=C(C=C4)Cl | -10.4 | -10.2 | -9.1 | -10 | -9.8 | -9 | -4.8 | -8.5 | -9.7 | -7.8 | -9 | -9.5 | -8.7 | -9 | -10.1 | -8.8 | -9.3 | -9.9 | -10.8 | -10.6 | -7.7 | -8.6 | -10 | -11.1 | -6.3 | -8.5 | -10.1 | -9.8 | -8.5 | -8.7 | -9.6 | -9.4 | -9.3 | -10.4 | -9.1 | -8.1 | -9.1 | -9.3 | -10.1 | -9.4 | -8.3 | -8.4 | -11.3 | -12.3 | -7.8 | -9.7 | -10.3 | -10.5 | -10.6 | -8.9 | -10.9 | -9.6 | -9.2 | -9.5 | -9 | -10.9 | -10 | -8.4 | 0.384505 |
KFLWBZPSJQPRDD-ONEGZZNKNA-N | C1=CC(=CC2=C1OCO2)/C=C/N(=O)=O | -6.6 | -7.4 | -7 | -7 | -7.3 | -6.4 | -7.2 | -5.5 | -7.3 | -6.6 | -6.4 | -7.5 | -6.7 | -7.4 | -7.3 | -6.8 | -6.7 | -7.1 | -7.1 | -7.5 | -6.5 | -7.6 | -6.2 | -6.6 | -6.6 | -6.4 | -7.2 | -6.4 | -7.4 | -6.6 | -6.7 | -6.2 | -6.9 | -7.5 | -7.2 | -6.5 | -6.5 | -6.4 | -6.8 | -8.1 | -6 | -6.6 | -6.6 | -6.6 | -7.2 | -6.1 | -7.1 | -6.9 | -6.7 | -6.6 | -7.2 | -7 | -6.6 | -7.4 | -6.3 | -7.2 | -5.8 | -7.1 | 0.528955 |
UYJNQQDJUOUFQJ-KFFIMNMHNA-N | C1COCCN1C2=CC(OC)=C(C=C2)NC=3N=C(C(=CN3)Cl)NC=4C=CC=CC4C(=O)NC | -9.2 | -9.7 | -7.8 | -10.8 | -9.6 | -9.2 | -4.6 | -8.2 | -9.1 | -7.4 | -9 | -8.5 | -7.8 | -8.7 | -8.2 | -9.9 | -9.6 | -9.5 | -9.3 | -9.9 | -7.2 | -8.1 | -9.5 | -9.6 | -6.7 | -8.7 | -8 | -7.3 | -9.8 | -7.9 | -8.3 | -8.7 | -8.5 | -7.8 | -8.2 | -8.3 | -8.2 | -9 | -9.4 | -12 | -8.2 | -7.4 | -9.4 | -9.7 | -7.9 | -9.4 | -8.7 | -9.4 | -9.2 | -9.5 | -10.1 | -9 | -8 | -9.8 | -9 | -11.2 | -8.9 | -7.2 | 0.480823 |
RKUKAACYUCUJEE-SHHGZXMVNA-N | ClC=1C(C=2NC(=CC2C(=O)N)C=3N=C(N=CC3)N)=CC=C(Cl)C1 | -8.3 | -9.8 | -8.8 | -9.2 | -9 | -9.4 | -6.8 | -7.5 | -9.8 | -8 | -8.7 | -7.8 | -7.3 | -9.6 | -8 | -8.6 | -8.9 | -8.4 | -9.3 | -9.9 | -7.9 | -7.6 | -8.6 | -8.8 | -6.2 | -7.9 | -9.3 | -7.6 | -8.7 | -8.7 | -8.7 | -8 | -7.9 | -9.6 | -8.8 | -8.7 | -8.3 | -8.3 | -9.4 | -12 | -7.3 | -7.7 | -9.3 | -8.9 | -9.4 | -8.3 | -8.8 | -8.7 | -9.6 | -8.4 | -9.8 | -9 | -8.1 | -8.8 | -8.4 | -9.2 | -8.3 | -8.5 | 0.675135 |
QFOHBWFCKVYLES-UHFFFAOYNA-N | C(=O)(OCCCC)C1=CC=C(C=C1)O | -6.4 | -6.7 | -6.7 | -7 | -6.3 | -6.2 | -6.7 | -5.7 | -6.4 | -6.3 | -5.9 | -6.9 | -5.8 | -7.1 | -6.8 | -5.4 | -6 | -6.7 | -6.6 | -7 | -6.3 | -6.4 | -5.9 | -6.1 | -6.3 | -5.9 | -6.8 | -6.5 | -6.3 | -5.9 | -6.1 | -5.9 | -6.6 | -6.6 | -6.9 | -5.9 | -6.4 | -5.8 | -6.2 | -7.1 | -5.2 | -5.6 | -6.4 | -6.3 | -6.8 | -6.2 | -6.9 | -6.7 | -6.7 | -5.6 | -6.4 | -6.5 | -6.9 | -6.6 | -5.5 | -6.9 | -5.8 | -6.8 | 0.590786 |
GZIISXIDAZYOLI-UHFFFAOYNA-N | O=C(CCN1CC(CC1)C2=CC=CC=C2)C3=CC=4OCCOC4C=C3 | -9.9 | -10.5 | -9.2 | -10.1 | -10.9 | -7.3 | -9 | -6.9 | -10 | -7.8 | -8.1 | -9.3 | -7.3 | -9.7 | -8.6 | -8.1 | -9.5 | -8.9 | -9.2 | -10.4 | -7.8 | -7.8 | -8.4 | -9 | -8.4 | -8.2 | -9.5 | -8.7 | -10 | -8.2 | -9 | -7.8 | -9.6 | -9.9 | -10.2 | -9.5 | -9.4 | -8.7 | -9.6 | -10.5 | -7.7 | -7.9 | -9.8 | -9.9 | -10.1 | -8.9 | -10.2 | -9.6 | -9.8 | -9.8 | -9.1 | -9.5 | -9.3 | -9.3 | -8.1 | -10.1 | -8.9 | -10.1 | 0.782714 |
FAYAUAZLLLJJGH-JQZNWPJSNA-N | C1=CC(=CC(=C1)N=C(NC2=NC=C(CCNC3=C4C(C=CS4)=NC=N3)S2)O)Cl | -9.2 | -9.8 | -9.4 | -9.5 | -9.6 | -8.9 | -8.3 | -8.4 | -9.9 | -8.1 | -8.5 | -9 | -8 | -9.7 | -9.3 | -8.9 | -9.5 | -9 | -10.3 | -10.9 | -7.3 | -7.6 | -8.7 | -10.1 | -7.5 | -9 | -9.4 | -8.2 | -9.4 | -9.1 | -9 | -8.3 | -9.4 | -10.2 | -8.3 | -9.5 | -9.5 | -8.8 | -8.9 | -10.1 | -8.2 | -7.8 | -10.3 | -10 | -9.1 | -8.3 | -9.6 | -9.4 | -9.2 | -8.8 | -9.9 | -9.3 | -8 | -9.5 | -8.9 | -9.1 | -9.1 | -9.8 | 0.290244 |
QSLMDECMDJKHMQ-UHFFFAOYNA-N | CNCCCC12CCC(C3=CC=CC=C31)C4=CC=CC=C42 | -9.1 | -7.6 | -6.5 | -8.2 | -8.4 | -7.7 | -5.3 | -6.9 | -9.6 | -7.9 | -8.9 | -7.5 | -7 | -7.9 | -7.2 | -6.7 | -7.9 | -6.2 | -8.3 | -9 | -7.9 | -6.8 | -8 | -8.2 | -7.9 | -7.6 | -8.1 | -9 | -8.5 | -6.9 | -8.1 | -7.5 | -7.5 | -6.9 | -9 | -8.1 | -7.7 | -8 | -8.6 | -10.4 | -6.9 | -6.3 | -9 | -9 | -9.1 | -7.1 | -8.2 | -8.2 | -7.9 | -8.2 | -8.2 | -7.7 | -7 | -8.3 | -7.9 | -9.2 | -7.3 | -7.7 | 0.825438 |
AVOLMBLBETYQHX-WYUMXYHSNA-N | C1(=C(C(Cl)=C(C=C1)OCC(O)=O)Cl)C(C(=C)CC)=O | -8.1 | -7.8 | -7.2 | -7.3 | -7.5 | -7 | -7.4 | -6.5 | -7.7 | -7 | -6.7 | -8.1 | -6.6 | -7.7 | -6.5 | -6.5 | -6.7 | -7.3 | -6.8 | -8 | -7.4 | -6.7 | -6.8 | -6.9 | -7.4 | -7.1 | -7.2 | -7.3 | -7.2 | -6.9 | -6.8 | -6.7 | -7.1 | -6.9 | -7.9 | -7.1 | -6.5 | -6.8 | -7.5 | -8.6 | -5.7 | -6.3 | -7.1 | -7.4 | -7.4 | -7.2 | -7.3 | -6.6 | -7.3 | -6.5 | -7.4 | -7.1 | -7.1 | -7.3 | -6.3 | -8.4 | -6.7 | -7.7 | 0.643897 |
LRZYYIZFBXFSJB-FDOZHXTINA-N | C=1C=2N(CCCN)C=C(C=3C=C(C=4SC=5C(=CC=CC5)C4)C6=C(C3)C=NN6)C2N=C(N)N1 | -10.1 | -9.2 | -8.7 | -11.5 | -10.5 | -9.2 | -6.4 | -8.7 | -10.3 | -7.8 | -10.1 | -8.6 | -7.9 | -10.5 | -9.5 | -9.4 | -10.3 | -9.7 | -10.7 | -12.6 | -6.9 | -8.7 | -9.8 | -10.4 | -7.1 | -9 | -9.5 | -8.4 | -8 | -9.5 | -10.6 | -9.1 | -9.2 | -10.2 | -8.5 | -10.1 | -9.4 | -9.2 | -11.5 | -10.6 | -8.1 | -8.4 | -10.3 | -10.1 | -8.5 | -9.1 | -10.2 | -9.6 | -10.5 | -9.6 | -9.8 | -10.3 | -8.5 | -10.1 | -9.4 | -7.8 | -9.3 | -8.2 | 0.357631 |
QQWUGDVOUVUTOY-UBXIPSODNA-N | C=1(C(=NC(=NC1)NC=2C=CC(=CC2OC)N3CCC(CC3)N4CCN(CC4)C)NC=5C(=CC=CC5)S(C(C)C)(=O)=O)Cl | -8.5 | -10.2 | -8.7 | -9.9 | -9.8 | -8.8 | 5.9 | -8.9 | -7.4 | -7.4 | -8.2 | -10 | -8.3 | -7.4 | -8.9 | -8.3 | -9 | -7.3 | -9.8 | -9.1 | -7.4 | -8.3 | -8.8 | -8.8 | -5.9 | -8.8 | -7.5 | -7.4 | -6.4 | -8.7 | -8.8 | -8.7 | -9.5 | -8.8 | -9.3 | -8.6 | -8.7 | -9.2 | -8.8 | -12.7 | -7.5 | -8.2 | -8.4 | -8.2 | -6.9 | -9.2 | -9.8 | -9.1 | -10.8 | -8.5 | -7.8 | -8.8 | -8.6 | -9.5 | -9 | -6 | -8.5 | -7.8 | 0.341737 |
BFPSDSIWYFKGBC-UHFFFAOYNA-N | C(=C(C1=CC=C(C=C1)OC)Cl)(C2=CC=C(C=C2)OC)C3=CC=C(C=C3)OC | -7.2 | -7.4 | -7.5 | -8.6 | -8.6 | -6.8 | -4.6 | -7 | -8.6 | -6.8 | -8 | -6.6 | -7.2 | -7.7 | -6.6 | -7.4 | -8.3 | -7.7 | -8.9 | -9.5 | -8.7 | -6.3 | -7.8 | -8.2 | -5.6 | -8.1 | -10.2 | -6.9 | -5.4 | -6.4 | -8.4 | -8.2 | -6.9 | -7.6 | -8.3 | -7.4 | -8.2 | -8.1 | -10.2 | -7.5 | -6.1 | -7.9 | -9 | -8.7 | -8.5 | -7.7 | -9 | -7.5 | -8.4 | -7 | -9.1 | -8.1 | -7.5 | -9.1 | -7.9 | -6.9 | -7.8 | -6.8 | 0.500502 |
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