inchikey
stringlengths 27
27
| smiles
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254
| PPARD
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⌀ | ADAM17
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-4.2
⌀ | ADRB1
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10.2
⌀ | ADRB2
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15.5
⌀ | AKT2
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⌀ | MAOB
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⌀ | CASP3
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-3.7
⌀ | DHFR
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-4
⌀ | ESR2
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-3.9
⌀ | PTK2
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⌀ | FGFR1
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⌀ | HMGCR
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-3.9
⌀ | HSP90AA1
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-3.8
⌀ | KIT
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⌀ | MAPKAPK2
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⌀ | MAP2K1
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⌀ | NOS1
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⌀ | PARP1
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⌀ | PDE5A
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⌀ | PGR
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⌀ | PTPN1
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⌀ | ROCK1
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⌀ | AKT1
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11.5
⌀ | AR
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48
⌀ | CDK2
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⌀ | CSF1R
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-4.1
⌀ | ESR1
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⌀ | NR3C1
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48.5
⌀ | IGF1R
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-4.1
⌀ | JAK2
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-4
⌀ | LCK
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-3.8
⌀ | MET
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-4.2
⌀ | MMP13
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-4.3
⌀ | PTGS2
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14.5
⌀ | PPARA
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-3.8
⌀ | PPARG
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⌀ | REN
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-3.5
⌀ | ADORA2A
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-4
⌀ | ACHE
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⌀ | BACE1
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⌀ | CA2
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-3.9
⌀ | CYP2C9
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⌀ | CYP3A4
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⌀ | HSD11B1
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⌀ | DPP4
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-4.2
⌀ | DRD2
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2.2
⌀ | DRD3
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⌀ | EGFR
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-4
⌀ | F10
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-4
⌀ | GBA
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29.2
⌀ | MAPK1
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⌀ | MAPK14
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⌀ | PLK1
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-3.7
⌀ | SRC
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⌀ | THRB
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⌀ | F2
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-4.2
⌀ | KDR
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⌀ | qed
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0.95
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
QXRSVQQCVULMPG-PKRZOPRNNA-N
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| -8
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| -9.5
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| -8.4
| -8.3
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| -9
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|
UHWDEJQOAUHZOJ-SENVKXTENA-N
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S(CC(=O)NC1CCCC1)C=2NC(N)=C(NC(=O)C=3SC=CC3)C(=O)N2
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| -8
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| -7.7
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FNKXKLPDEASSRA-PJCZUZDKNA-N
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| -9
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| -8.3
| -9
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OVNGADDROTVNLA-ORCHWREGNA-N
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| -9.1
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CIRZSFXXJPEOKF-LILDFLRNNA-N
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O(C=1C(NC(=O)C2=NN3C(=C2)C=CC=C3)=CC(OCC)=CC1)CC
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| -7.7
| -6
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| -8
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| -8.7
| -8.7
| -7.9
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| -8.6
| -8.3
| -8.2
| -7.8
| -8.9
| -8.7
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| -8.1
| -8.3
| -7.9
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LIKFEOSVWIXPMP-UHFFFAOYNA-N
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| -10
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| -8
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| -9
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| -11
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| 0.453122
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NOVSPBVPEKFDFM-HCKMINDGNA-N
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| -7.3
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| -7
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| -9.2
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| -10
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| -8.4
| -8.2
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| -9.4
| -9.9
| -8.3
| -8.1
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| -8.3
| -8
| -8.3
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| -7.2
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| -8.5
| -9
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| -9
| -9.9
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| -8.4
| -8.7
| -8.1
| -9.2
| -9.4
| -6.9
| -7.8
| -8.8
| -8.2
| -9.4
| -9.4
| -9.4
| -9.2
| -9
| -8.1
| -9
| -8.4
| -7.9
| -9.9
| -8.5
| -9.8
| -7.7
| -9.3
| 0.847122
|
FMKSCJBWXKGUJZ-UYBDAZJANA-N
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| -9
| -9.8
| -9
| -9.4
| -9.1
| -7.8
| -9.3
| -6.8
| -9
| -8.1
| -7.8
| -7.7
| -6.7
| -8.9
| -7.4
| -7.3
| -8.2
| -8.5
| -8.6
| -9.1
| -8.6
| -7.2
| -7.7
| -8.2
| -6.8
| -8.1
| -8.2
| -8.2
| -8.8
| -8.2
| -8
| -7.4
| -9.2
| -8.8
| -8.4
| -8.9
| -8.2
| -7.8
| -8.6
| -10
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| -7.2
| -8.5
| -9.5
| -8.5
| -8.1
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| -9
| -8.8
| -7.9
| -8.6
| -8.4
| -7.6
| -8.1
| -7.7
| -9.5
| -8
| -8.6
| 0.759262
|
BQEWUHQKBWJNAY-UHFFFAOYNA-N
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| -8.1
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| -6.9
| -5
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| -8
| -6
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| -6.6
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| -8.2
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| -6
| -6.8
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| -7.2
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| -7.3
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| -7.6
| -7.2
| -7.1
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| -8.6
| -6
| -7.4
| -7.8
| -8.5
| -8.5
| -8.2
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| -7.2
| -7.5
| -7.6
| -8.3
| -7.7
| -6.7
| -8
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| -7.3
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| 0.669919
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DSTYIKZRHJBNKW-LQFNOIFHNA-N
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| -8.4
| -7.7
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| -8.3
| -8
| -5.4
| -7.2
| -8
| -6.6
| -9
| -7.7
| -7.7
| -6.9
| -6.8
| -7.1
| -6.5
| -6.4
| -7.9
| -7.1
| -7.2
| -8.9
| -6.7
| -6.9
| -8.4
| -9
| -8.8
| -7.9
| -8.4
| -7.2
| -7.8
| -7.5
| -8.5
| -6.8
| -7.4
| -8
| -7.7
| -7.8
| -7.7
| -6
| 0.833715
|
BNEZTBCMTZDSLS-IAEBWRAQNA-N
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S(=O)(=O)(N[C@@H](CC1=CC=CC=C1)C(OCC(=O)NC2CCCCC2)=O)C=3C(F)=CC=CC3
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| -9.8
| -10.1
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| -9.4
| -8.2
| -8
| -7.2
| -7.2
| -9.7
| -7.6
| -8.6
| -9.3
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| -10.4
| -8
| -6.7
| -7.4
| -8.8
| -8.8
| -8.7
| -8.4
| -8.6
| -9.8
| -9.1
| -8.1
| -7.2
| -9.6
| -8.8
| -9.2
| -9.4
| -9
| -7.8
| -9.5
| -11.7
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| -9.3
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| -9.4
| -9.6
| -9.4
| -9.3
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| -7.3
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| -9.2
| -10
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| -8.9
| 0.558235
|
CQAUWNPWMYASNA-NDKGDYFDNA-N
|
S(CC(=O)NCC1=CC=2OCOC2C=C1)C=3N(N=NN3)C
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| -8.4
| -7
| -8.9
| -7.1
| -8.1
| -6.8
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| -8.2
| -7
| -8.2
| -7.7
| -7.5
| -7.7
| -8.3
| -8.5
| -9.2
| -7.9
| -7.9
| -7.6
| -7.9
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| -7.6
| -8.2
| -7
| -8
| -7.4
| -8.3
| -7.4
| -8.1
| -8.2
| -8.4
| -7.8
| -8.3
| -7.1
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| -8.7
| -6.4
| -7.1
| -8.3
| -8
| -8.2
| -7.8
| -8.2
| -7.9
| -8.2
| -7.3
| -8.7
| -8
| -7.5
| -8.5
| -6.7
| -8.8
| -7.5
| -7.7
| 0.796756
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ILXPLMRUCOUZPQ-SXDGJLEONA-N
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S(=O)(=O)(NC1=C2O[C@@H]([C@H](CN([C@@H](CO)C)C(=O)C2=CC=C1)C)CN(CC3=CC=CC=C3)C)C4=CC=C(C=C4)C
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| -8.6
| -9.3
| -9.2
| -5.8
| -8.3
| -9.9
| -5.9
| -8
| -8
| -8.2
| -9.4
| -7.1
| -7.6
| -9.8
| -7
| -10.3
| -10.3
| -5.6
| -7.9
| -9.1
| -10.1
| -4.6
| -8.5
| -7.7
| -7.1
| -5.8
| -8.1
| -9.1
| -8.3
| -8
| -8.5
| -7.3
| -7.3
| -8.4
| -8
| -7.9
| -8.7
| -7.3
| -8.3
| -9.6
| -11
| -5.9
| -8.5
| -10.5
| -9.1
| -9
| -9
| -10.5
| -7.9
| -7.5
| -8.9
| -9.1
| -5.5
| -9
| -6.9
| 0.414707
|
DRQPJTGBUPUPFS-PRTNKDTONA-N
|
ClC=1C(NC(=S)N/N=C/C2=C(Cl)C=CC=C2)=CC=CC1Cl
| -8.1
| -8.8
| -8.2
| -8.8
| -9.1
| -7.9
| -9.2
| -6.7
| -8.7
| -8
| -7.5
| -8.5
| -6.3
| -8.3
| -6.9
| -7.2
| -7.9
| -8.1
| -8.4
| -9
| -8.4
| -6.6
| -7.6
| -8.1
| -7.2
| -7.5
| -8
| -7.3
| -8.3
| -7.2
| -7.8
| -7.8
| -9.2
| -8.6
| -8.5
| -7.8
| -7.7
| -7.5
| -8.1
| -9.6
| -6.5
| -7
| -8.3
| -8.7
| -8.1
| -7.9
| -8.8
| -8.2
| -8.3
| -7.5
| -8.4
| -8
| -7.2
| -7.8
| -7.5
| -9.5
| -7.3
| -8.8
| 0.461991
|
NCGVWNIUGAZFTH-UHFFFAOYNA-N
|
BrC=1OC(C=2N=C(ON2)COC=3C(Cl)=CC=CC3)=CC1
| -7.8
| -9
| -8.5
| -8.8
| -8.6
| -7.5
| -9.4
| -6.7
| -8
| -7.8
| -7.2
| -8.2
| -7.8
| -9.3
| -7.6
| -7.3
| -7.8
| -8.5
| -8.1
| -9.3
| -8.1
| -7
| -7.5
| -8.1
| -7.1
| -7.7
| -7.9
| -7.7
| -8
| -7.9
| -7.4
| -7.6
| -8.6
| -9
| -8.4
| -8.5
| -8.3
| -7.1
| -7.8
| -8.9
| -6.9
| -7.7
| -8.6
| -9.1
| -8
| -7.9
| -8.6
| -8
| -8.7
| -7.6
| -7.9
| -7.7
| -7.3
| -8.1
| -8.2
| -8.9
| -7.9
| -8.6
| 0.69707
|
BEHVOWXUVRYFMY-UHFFFAOYNA-N
|
S1C(=C2C(=C1O)C=CC=C2)C=NC=3C=CC(=CC3)C
| -8.7
| -10.3
| -8.1
| -9.2
| -9.5
| -8.2
| -9
| -6.8
| -8.5
| -7.8
| -8.3
| -9.6
| -7.4
| -9
| -8.6
| -7.7
| -8
| -7.9
| -8.8
| -9.5
| -8.6
| -7.2
| -7.7
| -7.9
| -8
| -7.7
| -8.8
| -8.1
| -8.7
| -7.9
| -8.2
| -8.1
| -8
| -9.4
| -9
| -8.3
| -7
| -7.4
| -8.7
| -9.1
| -6.8
| -7.2
| -8.5
| -8.4
| -8
| -8.1
| -8.7
| -8.7
| -8.3
| -7.8
| -8.5
| -8.1
| -7.9
| -8.7
| -8
| -9
| -8.2
| -9.3
| 0.672511
|
BHNROFFKBSSXQO-UHFFFAOYNA-N
|
O1C(=C(C2=C(N3CCCCC3)N=CN=C12)C(=O)N4CCN(CC4)C=5C(=C(C=CC5)C)C)C
| -8.7
| -9.9
| -11.5
| -8.4
| -10.4
| -9.2
| -1.9
| -8.1
| -10.4
| -7
| -9.2
| -8.2
| -8.2
| -10.9
| -8.3
| -7.4
| -9.9
| -8.4
| -11.3
| -10
| -6.7
| -7.3
| -9.7
| -11.6
| -7.4
| -8.6
| -8.8
| -8.1
| -8.8
| -9.3
| -8
| -8.6
| -8.4
| -8.4
| -7.7
| -6.8
| -9.1
| -9.1
| -8.4
| -8.9
| -8.3
| -8
| -9.4
| -10.7
| -7.4
| -9.4
| -9.7
| -10
| -9.5
| -8.8
| -10.1
| -7.7
| -8.4
| -9.6
| -9.2
| -6.3
| -9.9
| -7.9
| 0.61961
|
HXFBGYYKOWJYGC-LQFNOIFHNA-N
|
S1N=NC(C(=O)N(C(C(=O)NC2CCCC2)C3=CC=CN=C3)C4=CC=C(F)C=C4)=C1
| -8.3
| -8.1
| -7
| -8.5
| -8.8
| -8.1
| -5.4
| -7.7
| -9.3
| -6.5
| -7.6
| -7.2
| -7.4
| -8.1
| -6.6
| -7.2
| -9.1
| -7.4
| -9.5
| -8.4
| -6.2
| -6.4
| -7.8
| -8.9
| -6.1
| -8.1
| -7.6
| -6.8
| -7.7
| -7.8
| -6.7
| -7.2
| -7.4
| -7.7
| -6.7
| -6.9
| -7.4
| -7.8
| -6.8
| -11.2
| -6.9
| -7
| -8.3
| -9.2
| -9
| -8
| -7.3
| -8.2
| -7.7
| -7.6
| -9
| -6.6
| -7.6
| -7.6
| -7.4
| -6.4
| -8.8
| -7.1
| 0.652892
|
WIDFLSFYGBYBGD-LBOYIXSDNA-N
|
S(=O)(=O)(C1=CC=C(C=C1)C)C=2N=C(OC2SCC(=O)NC=3C=CC(OCC)=CC3)C=4C=CC(F)=CC4
| -10.2
| -8.6
| -9.2
| -10.7
| -10.2
| -9.1
| -2.2
| -8.1
| -9.6
| -7.3
| -8
| -9.1
| -8.8
| -10.2
| -9
| -8.3
| -9.7
| -9.8
| -10.4
| -11
| -6.8
| -8.5
| -8.5
| -10.1
| -6.5
| -8.5
| -9
| -8.5
| -9.5
| -8.6
| -9.3
| -8.3
| -9.1
| -10.3
| -9.4
| -9.2
| -8.6
| -8.7
| -10.5
| -11
| -8
| -8.9
| -10.4
| -10.8
| -9.9
| -10.4
| -10.8
| -8.7
| -9.1
| -8.8
| -10
| -9.4
| -8.7
| -9.2
| -8.4
| -9.5
| -8.7
| -8.9
| 0.277289
|
LGGMAMQOAGTQAQ-SREBMQDQNA-N
|
BrC1=C(NC(=O)CN(C(=O)C2=C3C(=NC(=C2)C4=CC(OC)=C(OC)C=C4)C=CC=C3)C)C=CC=C1
| -10
| -8.9
| -9.7
| -10.2
| -10.5
| -9.6
| -5.4
| -8.4
| -9.4
| -7.7
| -9.4
| -8.3
| -8.7
| -9.7
| -8.9
| -9.3
| -9.5
| -8.4
| -10.7
| -11.9
| -6.9
| -8.7
| -9.1
| -10.5
| -6.9
| -9.4
| -9.9
| -9.3
| -8.1
| -10
| -9.6
| -9.1
| -7.7
| -10.3
| -8.4
| -9.2
| -10.3
| -9.9
| -10.4
| -9.7
| -8.3
| -8.8
| -10.7
| -10.5
| -8.6
| -9.7
| -9.5
| -9.8
| -10.2
| -9.6
| -10.6
| -10.2
| -8.8
| -9.9
| -8.8
| -9.1
| -9.6
| -9
| 0.343988
|
UBWVOUHXTRPDDH-YKKDLXCZNA-N
|
O=C(NC1=C(OC)C=CC=C1)C(N2CCN(CC2)C/C=C/C3=CC=CC=C3)C
| -8.5
| -7.4
| -8.9
| -9.8
| -9.8
| -8.8
| -6.4
| -6.8
| -9.2
| -8.4
| -8.7
| -8.1
| -6.9
| -9.3
| -8.8
| -8.4
| -9.2
| -9.4
| -9.2
| -9.4
| -6.8
| -8
| -8.6
| -9.6
| -8.4
| -8.5
| -8
| -7.9
| -9.7
| -8.2
| -8.4
| -6.6
| -9.2
| -9.2
| -8
| -8.9
| -8.5
| -8.3
| -8.3
| -9.5
| -7.1
| -7.5
| -9.3
| -9.8
| -9.4
| -8.8
| -10.4
| -9.1
| -8.7
| -9
| -8.8
| -8.6
| -7.5
| -8.9
| -7.6
| -9.8
| -8.3
| -9.3
| 0.801319
|
VJSURQHIFDYQCP-HXTKINSTNA-N
|
S(C=1C=2C(N(CC(=O)N3CCOCC3)C1)=CC=CC2)CC(=O)NC4=C(C=CC=C4)C(OCC)=O
| -9.5
| -8.5
| -9.3
| -10
| -10.3
| -8.4
| -5.5
| -8
| -9.5
| -7.7
| -8.7
| -8
| -8.4
| -8.9
| -8.1
| -8.1
| -8.8
| -8.6
| -9.4
| -10.5
| -7.1
| -7.7
| -8.6
| -9.5
| -9.2
| -8.8
| -8.6
| -8.9
| -9
| -7.9
| -9
| -7.8
| -8.7
| -9.4
| -8.7
| -8.8
| -9.6
| -8.9
| -8.8
| -10
| -7.8
| -7.5
| -10.4
| -9.7
| -9.2
| -9
| -9.3
| -9.6
| -8.8
| -9.2
| -9.6
| -8.7
| -7.4
| -9.5
| -8.8
| -10.8
| -8.8
| -7.7
| 0.391828
|
LHUWIVMXSUSFTO-JAFMVTPMNA-N
|
O(C1=CC(C2=CC(=NC(N)=C2C#N)C3=CC=C(NC(=O)C)C=C3)C=CC1=O)CC
| -8.1
| -9.7
| -8.4
| -9.7
| -9.4
| -8.5
| -4.9
| -7.7
| -8.6
| -8.5
| -9
| -8.2
| -7.7
| -8.8
| -8.4
| -8.1
| -8.5
| -8.5
| -9.5
| -10.2
| -6.5
| -6.9
| -8.4
| -9
| -6.7
| -8.8
| -8.6
| -8.5
| -8.9
| -8.2
| -8.5
| -8.7
| -9.1
| -9.8
| -7.3
| -9.2
| -7.9
| -9.1
| -9.4
| -10.2
| -7.4
| -7.6
| -9.6
| -8.8
| -8.6
| -8.5
| -8.8
| -8.6
| -9
| -9.1
| -8.8
| -9.4
| -8.1
| -9.7
| -8.8
| -8
| -8.3
| -9.5
| 0.811206
|
LXTSJPKCJLEAOK-UHFFFAOYNA-N
|
ClC1=CC=C(N2C(O)CN(C2=S)C(=O)C=3C=CC=CC3)C=C1
| -8.9
| -10
| -7.9
| -8.8
| -8.5
| -8.3
| -9.5
| -7.1
| -8.2
| -6
| -8.1
| -6.9
| -6.4
| -8.7
| -8.1
| -7.8
| -8.3
| -7.7
| -8.6
| -9.3
| -7.2
| -6.4
| -8.3
| -8.2
| -6.2
| -7.7
| -8.6
| -6.8
| -9
| -7.4
| -8.1
| -7.7
| -7.8
| -8.3
| -8
| -8
| -7.5
| -7
| -8.6
| -7.2
| -7
| -7
| -9.2
| -8.5
| -9.1
| -7.9
| -8.5
| -8.5
| -7.8
| -7.2
| -8
| -8.3
| -7.2
| -8.5
| -8.2
| -9
| -7.5
| -8
| 0.858813
|
VCIPWRSFWAJDBL-WNVDMVQFNA-N
|
S(CC(=O)NC1=C(C=CC=C1)C(F)(F)F)C=2N=C(N)C(=CN2)C#N
| -8.2
| -9.1
| -8.4
| -9.1
| -9
| -8
| -9.6
| -7
| -8.4
| -8.3
| -8
| -7.8
| -7.4
| -8.6
| -8.1
| -7.6
| -8.1
| -7.9
| -8.5
| -9.6
| -8.7
| -7.5
| -8.4
| -8.6
| -7.5
| -8.6
| -8.1
| -7.7
| -8.5
| -7.8
| -8.5
| -8.2
| -8.2
| -9.2
| -8.8
| -8
| -8.5
| -7.8
| -8.9
| -9.9
| -7
| -7.2
| -8.5
| -8.6
| -8.5
| -8
| -8.5
| -8.5
| -8.3
| -7.8
| -8.9
| -8.5
| -7.4
| -8.4
| -7.6
| -9.7
| -8.4
| -9.1
| 0.646733
|
WCOZUSLDAIANBD-UHFFFAOYNA-N
|
C1(=CC(C=2C=CC(=CC2)CO)=CC(=C1)O)C(C)(C)C
| -8.1
| -9.6
| -8.9
| -9.2
| -8.8
| -7.9
| -9
| -6.7
| -9.1
| -7.9
| -8
| -7.9
| -7
| -9.4
| -8.3
| -7.7
| -7.6
| -7.6
| -8.3
| -9.5
| -8.7
| -7.7
| -7.6
| -8.2
| -7.7
| -8.4
| -8.9
| -7.4
| -8.3
| -7.3
| -8.7
| -7.9
| -8.2
| -9
| -9.1
| -8.5
| -7.6
| -8.1
| -9
| -9.8
| -6.8
| -7.1
| -8.6
| -8.1
| -8.8
| -7.7
| -9
| -8.2
| -8.4
| -7.5
| -8.5
| -8.6
| -7.7
| -8.9
| -8.1
| -9.2
| -7.2
| -8.2
| 0.856472
|
LZJNGWTXRWXWCD-UHFFFAOYNA-N
|
S1C(N2C(=C(C(O)=C2O)C(=O)C=3OC(=CC3)C)C4=CC(OC)=C(OC)C=C4)=NC(=C1C(OC)=O)C
| -8
| -7.6
| -7.1
| -8.8
| -7.9
| -8.3
| -5
| -7.4
| -9.7
| -5.9
| -6.9
| -7.4
| -7.6
| -7.9
| -6.5
| -7.7
| -8.5
| -8.9
| -9.3
| -9.5
| -5.6
| -6.4
| -7.9
| -8.7
| -5.5
| -8
| -7.8
| -6.6
| -5.6
| -7
| -8.2
| -8.1
| -6.8
| -7.3
| -7.2
| -6
| -7.4
| -7.8
| -8
| -7.6
| -6.9
| -6.9
| -7.3
| -9.2
| -5.4
| -7.9
| -8.4
| -7.8
| -8.6
| -7.4
| -8.9
| -8.3
| -8.3
| -8.3
| -8
| -6.6
| -7.9
| -6.5
| 0.283167
|
FNCOAXDIWOTYAJ-UHFFFAOYNA-N
|
ClC1=CC2=C(C=C(N=C2C=C1)C3=NC=CC=C3)C(=O)N4N=CC(=C4)C
| -8.8
| -8.5
| -8.8
| -8.8
| -9.7
| -8.5
| -5.6
| -7.5
| -8.9
| -8.1
| -9.8
| -7.7
| -7.7
| -10.6
| -7.7
| -8.6
| -9.1
| -9
| -9.8
| -10.6
| -8.2
| -7.6
| -9
| -9.1
| -6.4
| -9.1
| -9.3
| -7.6
| -8.8
| -8.7
| -9.3
| -9
| -7.9
| -9.8
| -9.6
| -8.6
| -8.8
| -8.7
| -9.8
| -9.7
| -8.2
| -8.4
| -10
| -10
| -9.4
| -8.9
| -9.3
| -8.3
| -9.7
| -8.6
| -9.5
| -9.4
| -8.8
| -9.6
| -9.2
| -6.7
| -9.3
| -7.7
| 0.545832
|
WKONUDRQIOMMMO-UHFFFAOYNA-N
|
ClC=1C=C(N(C(=O)COC=2C=3C(N(C(=O)C2)C)=CC=CC3)C)C=CC1
| -9.4
| -9.7
| -9.4
| -9.8
| -9.6
| -8.4
| -10.7
| -7
| -9.2
| -7.8
| -8.4
| -8.8
| -7.9
| -9.8
| -8.9
| -8
| -8.8
| -9
| -9.6
| -10.6
| -7.9
| -8.4
| -8.1
| -8.9
| -7.9
| -9.1
| -8.4
| -9
| -9.3
| -8.7
| -9.1
| -8.7
| -9.3
| -8.7
| -7
| -9.5
| -9.1
| -8.1
| -9.2
| -10.1
| -7.3
| -8.3
| -9.4
| -9.3
| -8.9
| -8.7
| -9.7
| -9.7
| -10.1
| -8.5
| -9.2
| -8.6
| -7.7
| -9
| -8.5
| -10
| -8.5
| -9.6
| 0.720795
|
IJKSNMGWYLLQJJ-RWJWZWOLNA-N
|
ClC1=C(S(=O)(=O)N)C=C(C=C1)C(OCC(=O)NC=2C=C3N=C(O)NC3=CC2)=O
| -8.9
| -10
| -9.5
| -9.8
| -10.1
| -8.7
| -8.6
| -8.4
| -9.7
| -8.3
| -9
| -9.9
| -8.5
| -9.6
| -9
| -8.2
| -9.4
| -9
| -10.3
| -11
| -8.1
| -8.5
| -8.8
| -9.2
| -6.6
| -8.2
| -8.8
| -8.3
| -9.4
| -8.1
| -9.2
| -8.6
| -9.3
| -9.9
| -8.8
| -9.3
| -8.5
| -8.6
| -8.9
| -10.6
| -7.9
| -8.3
| -9.6
| -9.6
| -9.6
| -9.2
| -10
| -10.4
| -9.8
| -8.6
| -9.4
| -8.7
| -7.7
| -8.5
| -8
| -10
| -8.9
| -9.6
| 0.448676
|
CUHDZFMULYHXDW-LNNLXFCONA-N
|
ClC1=CC=2N(C(=O)N3CCC(CC3)C(=O)NC4CCCCCC4)CC(OC2C=C1)C
| -8.9
| -8.8
| -8.8
| -11.5
| -10.4
| -9.1
| -5.8
| -8
| -9.5
| -7.5
| -8.2
| -8.1
| -8
| -9.2
| -7.9
| -8.2
| -10.4
| -9.1
| -9.8
| -10.1
| -7.2
| -7.4
| -9.3
| -10.3
| -6.5
| -9.3
| -8.6
| -9
| -8.4
| -8
| -8.5
| -8.8
| -8.4
| -9
| -8.3
| -9
| -8.4
| -8.8
| -9.5
| -10.4
| -8.4
| -8.7
| -9.1
| -10.6
| -7.2
| -9.1
| -10
| -10.1
| -9.1
| -8.5
| -9.8
| -8.4
| -9.7
| -9.4
| -9
| -7.2
| -9.1
| -7.4
| 0.693144
|
SAEBUJXJQCBOCE-LNNLXFCONA-N
|
S=1(O)(O)=CC(N(C)C(=O)COC(=O)C2=CC(OC)=C(OCC(=O)NC=3C=CC(OC)=CC3)C=C2)CC1
| -8.6
| -9.1
| -8.8
| -9.4
| -9.5
| -8.6
| -5.4
| -6.9
| -9
| -8.1
| -8.2
| -9
| -6.8
| -9.6
| -8.3
| -8.7
| -9.5
| -8.4
| -8.7
| -9.4
| -6.8
| -8.1
| -8.3
| -9.3
| -6.7
| -8.3
| -8.4
| -8
| -9
| -7.6
| -8.2
| -7.9
| -8.4
| -9.6
| -7.7
| -9.1
| -8.3
| -7.6
| -7.9
| -9.3
| -6.9
| -7.9
| -9.3
| -9.1
| -9
| -8.8
| -9.5
| -9.3
| -8.6
| -8
| -9.3
| -8.4
| -7.1
| -8.9
| -8.4
| -8.9
| -7.6
| -9.1
| 0.317819
|
IMTJHKSCOZHINM-WYUMXYHSNA-N
|
S1(=O)(=O)N=C(NC2=CC(=CC=C2)C(OC)=O)C=3C1=CC=CC3
| -9.3
| -9.4
| -8.5
| -9.8
| -9.9
| -8.3
| -8.4
| -7.6
| -8.9
| -7.5
| -8.2
| -7.8
| -7.5
| -8.9
| -8.4
| -7.9
| -8.3
| -9.5
| -9.2
| -9.4
| -8.4
| -8
| -7.8
| -8.3
| -6.9
| -8.2
| -8.7
| -7.6
| -9
| -8.2
| -8.5
| -8.3
| -8.7
| -8.3
| -9.5
| -8.3
| -7.5
| -7.8
| -8.9
| -10.3
| -7.3
| -7.4
| -9.7
| -8.8
| -8.7
| -9.5
| -8.5
| -9.4
| -9.5
| -8.3
| -9.7
| -9.5
| -8
| -9.4
| -8.8
| -9.9
| -8.6
| -10.2
| 0.856999
|
PNWJWFNVZYSNBR-UYBDAZJANA-N
|
ClC(Cl)C(SC1=CC=C(C=C1)C)=C(N(=O)=O)C2=NC=3C(N2)=CC=CC3
| -7.7
| -7.5
| -7.3
| -9.1
| -9.2
| -6.6
| -5.6
| -6.9
| -8.4
| -5.6
| -7.1
| -7.1
| -6.8
| -7.5
| -6.9
| -7.3
| -8.5
| -8.2
| -8.7
| -10.3
| -8.5
| -6.6
| -8
| -8
| -5.8
| -7.3
| -7.9
| -6.4
| -8.6
| -6.9
| -7.6
| -7.2
| -7.7
| -8.2
| -6.6
| -8.2
| -7.1
| -7.4
| -8.1
| -7.7
| -7.2
| -7.9
| -8.9
| -9.1
| -8.8
| -8.4
| -8.2
| -7.5
| -7.5
| -7.5
| -8.6
| -6.7
| -7.8
| -7.9
| -7.4
| -8.7
| -7.6
| -6.8
| 0.271763
|
JODWREZSBYTFJY-UHFFFAOYNA-N
|
BrC1=CC(S(=O)(=O)NCC2=CC=CC=C2)=C(OC)C=C1C
| -7.5
| -8.5
| -8.1
| -7.9
| -8
| -7.9
| -7.5
| -6.2
| -8.2
| -7.4
| -7.2
| -7.2
| -6.9
| -8.2
| -7.6
| -7.2
| -7.3
| -7.9
| -8.3
| -8.6
| -8.2
| -6.5
| -7.1
| -7.2
| -8.1
| -7.3
| -8.2
| -7
| -8
| -7.8
| -7.5
| -6.9
| -8
| -8.1
| -8.3
| -8
| -8
| -7.2
| -7.8
| -9.1
| -6.4
| -6.8
| -7.9
| -8.4
| -7.9
| -7.6
| -8.6
| -7.7
| -8.3
| -7.2
| -7.8
| -8.2
| -7.2
| -7.7
| -7.4
| -8.2
| -7.6
| -7
| 0.879288
|
UVAIWSFSLQBPLL-UYBDAZJANA-N
|
ClC1=CC=C(CNC(=O)C2=NOC(C=3C(OC)=CC=CC3)=C2)C=C1
| -8.6
| -10.2
| -8.9
| -9.6
| -9.5
| -8.5
| -9.1
| -7.4
| -9.4
| -7.6
| -8.1
| -8.8
| -7.4
| -9
| -8
| -8
| -9.2
| -8.7
| -9.2
| -10.6
| -8.1
| -7.6
| -8.2
| -8.9
| -6.6
| -8.2
| -8.5
| -8.4
| -8.8
| -8.5
| -8.3
| -8.4
| -9.5
| -9.4
| -8.2
| -9.6
| -9.1
| -8
| -8.9
| -10.6
| -7.4
| -8.1
| -9.3
| -9
| -7.5
| -9.2
| -9.7
| -9
| -9.4
| -8.6
| -9.3
| -8.7
| -7.6
| -8.8
| -8.2
| -9.3
| -8.1
| -9.9
| 0.762553
|
ZMQWIUDQFHSCOX-LBOYIXSDNA-N
|
O1CC=2C(=NC(=CC2C3=CC=CC=C3)C=4C=C5NC(=O)COC5=CC4)C6=C1C=CC(=C6)C
| -10.8
| -9.8
| -11.2
| -13.2
| -11.7
| -9.9
| -6.3
| -10.8
| -10.9
| -10.5
| -11.6
| -9.9
| -9.1
| -11.6
| -11
| -9.9
| -11.6
| -8.5
| -12.7
| -14.9
| -7.6
| -10
| -11
| -11
| -7.1
| -11.6
| -10.2
| -9.4
| -7.1
| -9
| -11.7
| -10.8
| -9.7
| -12
| -11
| -10.9
| -10.9
| -11.4
| -11.2
| -10
| -10.5
| -9.7
| -11.7
| -12
| -10.4
| -12.5
| -11.7
| -9.9
| -13.2
| -10.9
| -11.4
| -10
| -9.9
| -11.1
| -10.4
| -7.4
| -10.7
| -9
| 0.457614
|
ABFLQNFYUZSMJY-LQFNOIFHNA-N
|
O1C=2C=3C(=C(CC(=O)NCCCN4CCCC4=O)C(OC3C=C(C2C(=C1)C)C)=O)C
| -9.7
| -8.8
| -9.3
| -9.6
| -9.8
| -7.8
| -8.4
| -8
| -10
| -6.9
| -8.3
| -8.8
| -7.9
| -9.9
| -8.4
| -9.1
| -9.6
| -9.5
| -10.2
| -10.7
| -7
| -8.3
| -9.7
| -10.5
| -9.6
| -8.9
| -9.4
| -6.8
| -8.5
| -9
| -9.4
| -8.5
| -9.4
| -9.5
| -8.7
| -9.2
| -9.4
| -9.4
| -10
| -10.6
| -6.4
| -8.1
| -10.2
| -8.9
| -9.8
| -9.3
| -10.7
| -9.7
| -10.3
| -8.7
| -8.8
| -8.7
| -7.6
| -9.4
| -8
| -9.5
| -8.2
| -9.1
| 0.497817
|
WILCDRIUYQOBOS-WYUMXYHSNA-N
|
ClC=1C=CC(C2=NC3(NC2=O)CCCC3)=CC1
| -8.3
| -9.6
| -8.5
| -8.6
| -8.4
| -8
| -8.4
| -6.7
| -7.9
| -7.9
| -7.5
| -8.8
| -6.7
| -8.7
| -8.1
| -7.3
| -8.1
| -8
| -7.6
| -8.5
| -8.4
| -6.6
| -7.4
| -7.4
| -7.9
| -7.6
| -8.1
| -8.2
| -8.2
| -7.2
| -7.9
| -7.6
| -8.3
| -8.7
| -8.7
| -8
| -6.9
| -7.3
| -8.5
| -10.2
| -6
| -6.8
| -8.1
| -7.8
| -8.6
| -8
| -8.5
| -7.8
| -8.4
| -7.5
| -8.3
| -8.1
| -7.5
| -8.4
| -7.8
| -8.8
| -7.5
| -8.6
| 0.815366
|
BVAYZCMTEPATOK-VFSNKAIFNA-N
|
S(CC(=O)C1=C(N(C(=C1)C)C2=CC=3OCOC3C=C2)C)C=4N=C(NN4)N
| -8.4
| -10
| -8.7
| -9
| -9.3
| -8.3
| -8.7
| -7.9
| -9.6
| -8.1
| -8.7
| -8.4
| -8
| -9.5
| -8
| -8.3
| -8.7
| -8
| -9.3
| -11.4
| -8.4
| -7.1
| -8.4
| -8.7
| -7.5
| -8.3
| -9.3
| -7.6
| -9.5
| -8.1
| -8.6
| -8.4
| -8.9
| -9.1
| -8.5
| -8.2
| -7.8
| -8
| -9.8
| -9.8
| -8.2
| -7.5
| -9.3
| -8.9
| -9.2
| -8.8
| -9.9
| -9.2
| -9.1
| -8.4
| -9
| -8.8
| -8.7
| -8.8
| -8.4
| -10.1
| -8.7
| -8.9
| 0.52384
|
HMEVYODEGHPDDI-AZTPIRPSNA-N
|
S(=O)(=O)(N(C)C)C=1C(=CC=C(NC(=O)COC(=O)/C(/C=2SC=CC2)=C/C=3SC=CC3)C1)C
| -8.8
| -7.9
| -8.8
| -9.9
| -10.1
| -7.8
| -6.6
| -6.9
| -8.6
| -7.1
| -7.6
| -7
| -7.8
| -8.4
| -7.2
| -7.9
| -8.5
| -8.1
| -8.8
| -9.5
| -6.4
| -7.3
| -7.6
| -8.7
| -7.3
| -8.4
| -8
| -8.1
| -7.5
| -7.5
| -7.5
| -7.3
| -7.8
| -9.2
| -7.5
| -9.7
| -7.6
| -7.4
| -8.6
| -10.5
| -6.5
| -6.8
| -8.9
| -9.3
| -8.6
| -8
| -8.8
| -9.4
| -8.1
| -7.9
| -9.3
| -8.2
| -7.4
| -8.4
| -7.6
| -7.9
| -7.5
| -7
| 0.379249
|
HQZUVFZOFCOTPV-BDGWVKIONA-N
|
S(O)(O)(=NC=1C=C(OC)C=CC1)=C2C(N(C(=O)N(C2=O)C)C)=C
| -7.3
| -7.5
| -5.7
| -6.6
| -7.7
| -7.7
| -5.3
| -6.5
| -8.8
| -5.7
| -6
| -6.9
| -6.9
| -6.2
| -6.9
| -5.4
| -8.1
| -7.1
| -8.2
| -6.1
| -7.1
| -6.2
| -7.2
| -7.6
| -5.8
| -6.2
| -6.6
| -6
| -7.6
| -5.8
| -6.2
| -6.8
| -6.7
| -5.8
| -6.2
| -7.4
| -7.1
| -6.8
| -5.7
| -9.1
| -6.7
| -6.2
| -7.1
| -8.2
| -7.3
| -7
| -6.5
| -6.6
| -5.4
| -7.1
| -7.6
| -6
| -7
| -7.9
| -7.1
| -7.2
| -7.1
| -5.9
| 0.631858
|
GLKWGPMQUXZDGZ-JKZKCNJSNA-N
|
S(CC(=O)NC1=CC=C(NC(=O)C)C=C1)C=2SC(NC(=O)CC3=CC=C(F)C=C3)=NN2
| -9.7
| -9.7
| -10
| -10.3
| -10.7
| -9.5
| -6.3
| -8.2
| -9.7
| -8.7
| -10
| -9.2
| -8.4
| -9.5
| -8.9
| -8.1
| -10.1
| -9.7
| -10
| -10.1
| -8
| -8.2
| -9.4
| -10.1
| -6.3
| -8.9
| -9.6
| -8.6
| -8.3
| -7.7
| -8.7
| -7.9
| -10
| -10.3
| -8.7
| -9.6
| -9.5
| -8.8
| -10.8
| -9.2
| -7.8
| -8.6
| -9.9
| -10.2
| -9.7
| -9.5
| -10.8
| -9.8
| -9.9
| -10
| -9.6
| -9.7
| -8.3
| -9.6
| -8.9
| -9.1
| -8.6
| -10
| 0.350775
|
NCSXVALJBHFKMK-LUXCBXFANA-N
|
S1C(NC(=O)C2CC2)=NN=C1SCC(=O)NC=3C=CC=CC3
| -8.8
| -8.4
| -8.2
| -9
| -8.7
| -7.3
| -8.4
| -7.1
| -7.8
| -7.7
| -8
| -8.1
| -7.3
| -8.3
| -7.8
| -7.5
| -8.3
| -8.7
| -8.3
| -9.2
| -7.5
| -7.5
| -7.8
| -8.6
| -6.7
| -7.6
| -7.8
| -7.3
| -8.8
| -7.6
| -7.4
| -7.2
| -8.5
| -8.5
| -8.5
| -8.6
| -8.2
| -7.7
| -8
| -8.4
| -6.4
| -7.9
| -8.5
| -9.3
| -8.9
| -7.8
| -8.7
| -8.1
| -8
| -8
| -7.9
| -7.8
| -7.2
| -7.8
| -8.1
| -9.5
| -7.9
| -8.6
| 0.626531
|
FGTLFFYLDJYGTA-OENXLSQZNA-N
|
ClC1=CC=C(COCCNC(=O)C=2NN=CN2)C=C1
| -7.3
| -7.5
| -8
| -8.5
| -7.7
| -6.9
| -8.3
| -7
| -7.5
| -6.9
| -7.2
| -7.8
| -7.3
| -8.3
| -7.3
| -6.9
| -7
| -7.6
| -7.5
| -8.5
| -7
| -6.2
| -7
| -7.3
| -7.2
| -6.9
| -7.3
| -6.4
| -7.3
| -7.5
| -7.2
| -6.9
| -7.6
| -7.8
| -7.8
| -7
| -7.4
| -6.9
| -7.3
| -8.9
| -6.3
| -7
| -6.9
| -7.2
| -7.4
| -7.1
| -7.8
| -7.2
| -7.4
| -7.3
| -7.7
| -7.3
| -6.8
| -7.8
| -7.2
| -8
| -6.8
| -7.3
| 0.784129
|
HNVJEQAHGHLEGC-UHFFFAOYNA-N
|
O1C(C=2C=CC=CC2)=C(O)C(O)=C1N
| -6.5
| -7.5
| -7.4
| -7.6
| -7.4
| -7.1
| -7.2
| -5.9
| -7.6
| -7.3
| -6.8
| -7.2
| -6.4
| -7.4
| -7.7
| -6.5
| -6.7
| -7.4
| -7.7
| -7.6
| -7
| -7.1
| -6.7
| -6.7
| -6.7
| -7
| -7.8
| -6.9
| -7
| -6.5
| -7
| -6.3
| -7.1
| -8
| -7.2
| -6.8
| -7.3
| -6.7
| -7.6
| -8.2
| -5.9
| -6.3
| -6.7
| -6.9
| -7
| -7
| -7.8
| -6.8
| -7.4
| -6.9
| -7.7
| -7.2
| -6.4
| -7.3
| -6.4
| -7.7
| -6.4
| -7.2
| 0.643071
|
XQWAOWGILRKCCX-UHFFFAOYNA-N
|
O(C1CCN(CC1)CC2=CN(N=C2)C)C=3C=CC(C(=O)N4CCCC4)=CC3
| -8.5
| -9.2
| -8.8
| -9
| -9.8
| -8.3
| -8.1
| -7.8
| -9.5
| -7.8
| -8.1
| -9.4
| -6.9
| -9.1
| -9
| -8.5
| -8.8
| -8.6
| -9.4
| -10.2
| -8.1
| -7.9
| -7.8
| -8.6
| -5.9
| -8.3
| -8.2
| -8.2
| -9.3
| -7.6
| -8.8
| -7.5
| -9.6
| -9.8
| -7.4
| -9.3
| -8.7
| -7.7
| -9.3
| -9.5
| -7.9
| -7.9
| -9.8
| -9.1
| -9.2
| -8.3
| -9.4
| -8.9
| -9.2
| -8.5
| -9.4
| -8.2
| -8.5
| -8.3
| -7.6
| -10.5
| -8.5
| -9.1
| 0.814253
|
IMCATQLNMKIENP-UHFFFAOYNA-N
|
O=C(N1CCCCC1)C(C2=NC(=N)C3=C2C=CC=C3)C#N
| -8.5
| -9
| -7.6
| -8.1
| -8.7
| -8.3
| -9.1
| -6.8
| -9.3
| -8.6
| -7.8
| -7.1
| -8.1
| -9.1
| -7.6
| -8.5
| -8.3
| -7.9
| -8.8
| -9.4
| -8.6
| -6.6
| -8
| -8.2
| -8.4
| -7.8
| -9
| -9
| -8.4
| -7.9
| -8
| -7.5
| -8.2
| -7.5
| -8.5
| -8.4
| -7
| -7.7
| -8.2
| -9.6
| -6.7
| -7.7
| -8.8
| -8.5
| -8
| -8.1
| -8.3
| -7.9
| -9.1
| -7.1
| -8.5
| -9.2
| -7.2
| -8.8
| -8.1
| -9.2
| -7.7
| -8.3
| 0.898244
|
XQIPCVSALJPSOT-PKRZOPRNNA-N
|
O=C(N(C(C=1NC=2C(N1)=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4)C5=NC=C(N=C5)C
| -8.7
| -8.5
| -7.9
| -9.6
| -9
| -8.8
| -6.1
| -8.5
| -9.5
| -6.3
| -7.9
| -8
| -7.4
| -8
| -6.8
| -6.9
| -8.4
| -7.7
| -9.8
| -9.9
| -6
| -6.9
| -8.7
| -9.3
| -6.4
| -7
| -7.9
| -7.6
| -7.7
| -6.8
| -6.9
| -8.5
| -8.7
| -7.5
| -6.7
| -8.2
| -8.3
| -8.2
| -6.9
| -8.6
| -7.9
| -7.7
| -10.3
| -10.4
| -9.5
| -8.5
| -8.1
| -7.7
| -6.9
| -8.7
| -9.6
| -7.1
| -8
| -8.3
| -8.1
| -7.2
| -9.1
| -8
| 0.430166
|
XSSXZAOJTXILLG-UHFFFAOYNA-N
|
BrC=1C(O)=C(CNC2=CC3=C(N=C2)C=CC=C3)C=C(Br)C1
| -9.4
| -8.9
| -9.2
| -9.2
| -9.2
| -8.5
| -10
| -6.8
| -8.8
| -7.6
| -8.5
| -8.8
| -8
| -9
| -9
| -8.2
| -8.7
| -7.9
| -9.3
| -9.6
| -8.2
| -7.4
| -8.6
| -8.4
| -7.9
| -9.1
| -8.8
| -7.9
| -8.7
| -7.8
| -8.6
| -7.8
| -8.3
| -9.6
| -9.5
| -8.2
| -8.9
| -7.9
| -8.6
| -10.3
| -6.8
| -7.7
| -8.7
| -8.5
| -8.4
| -8.8
| -9.7
| -8.8
| -9
| -8.2
| -8.9
| -8.6
| -7.9
| -9.1
| -8
| -9.6
| -7.9
| -9.3
| 0.635941
|
ZUIBMKWJVVTYEH-KFCFLWQCNA-N
|
ClC1=CN2C(=C(N=C2C=C1)C)C(=O)N/N=C/C=3C=CC(OCC=C)=CC3
| -8.8
| -8.7
| -8.7
| -9
| -9.5
| -7.8
| -9.3
| -7.2
| -8.2
| -7.6
| -8.1
| -8.4
| -8.1
| -7.5
| -8.8
| -7.6
| -8.6
| -8.7
| -8.7
| -8.9
| -6.5
| -7.1
| -7.7
| -8.3
| -7.8
| -8.2
| -8.6
| -8
| -9
| -7.9
| -7.9
| -7.5
| -9.7
| -9.1
| -7.3
| -8.5
| -8.3
| -7.7
| -8.3
| -8.7
| -7.6
| -7.7
| -9
| -8.5
| -8.1
| -8.2
| -9.3
| -9.4
| -8.9
| -7.5
| -8.2
| -8.2
| -7.9
| -8.3
| -8
| -9.1
| -7.4
| -8.5
| 0.410191
|
IUDUWXNWWRJYQM-OJAABBITNA-N
|
BrC=1SC(C(=O)N/N=C(\C2=CC=CN=C2)/C)=CC1
| -7
| -6.7
| -8.1
| -8.4
| -7.9
| -7
| -7.4
| -6
| -7.4
| -7.2
| -7.1
| -7
| -6.8
| -8
| -7
| -6.9
| -6.8
| -7.2
| -7.9
| -7.9
| -7.9
| -5.8
| -6.5
| -7.3
| -7.4
| -7.1
| -7.6
| -7.1
| -7.1
| -6.7
| -7.1
| -6.9
| -7.1
| -7.1
| -8.6
| -7.2
| -7.2
| -6.7
| -8
| -8.2
| -5.9
| -6.4
| -7.4
| -7.4
| -8.2
| -7.5
| -7.4
| -7.1
| -7.4
| -6.8
| -7.4
| -7.7
| -6.5
| -7.7
| -7.1
| -8
| -6.7
| -6.7
| 0.696784
|
GJNYRTLBMRNKEH-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCN(CC1)CC=2OC3=C(N2)C=CC(=C3)C)C4=CC=CC=C4
| -9.4
| -8.7
| -9.4
| -8.9
| -10.1
| -9
| -9.6
| -8
| -9.5
| -8
| -8.2
| -9.3
| -7.7
| -9
| -8.4
| -8.2
| -9.5
| -8.6
| -9.7
| -9.8
| -7.6
| -7.9
| -9.4
| -9.8
| -6.5
| -8.7
| -8.9
| -8.9
| -9.8
| -8
| -8.9
| -8.4
| -8.8
| -9.5
| -7.4
| -8.9
| -9.1
| -8.3
| -9.2
| -10.2
| -7.2
| -7.8
| -10.1
| -9.9
| -9.5
| -10
| -9.5
| -9.3
| -9.5
| -9.5
| -9.3
| -8.5
| -8.2
| -9
| -7.9
| -9.6
| -9.3
| -10.2
| 0.705316
|
NBLRBAAUKAQSMU-LQFNOIFHNA-N
|
BrC1=CC=C(CSCC(=O)NC=2C=CC(S(=O)(=O)NC3=C(C=CC=C3)C)=CC2)C=C1
| -9.4
| -10
| -8.9
| -10.4
| -10.3
| -9.1
| -7.3
| -7.7
| -9.1
| -8.8
| -8
| -9.3
| -7.9
| -8.6
| -8
| -8.4
| -9.7
| -9.1
| -8.4
| -9.7
| -7
| -8.6
| -9.1
| -9.6
| -7
| -8.9
| -8.7
| -9.1
| -9.5
| -7.6
| -8.1
| -8.7
| -9.8
| -9.6
| -8.9
| -10.4
| -9.3
| -8.3
| -9.7
| -10.8
| -6.4
| -7.9
| -10
| -10
| -9.6
| -9.3
| -10.6
| -9.4
| -8.6
| -9.2
| -8.9
| -9.3
| -8
| -9.1
| -9.2
| -9.9
| -7.4
| -9
| 0.428283
|
ALIDEMCFMFKNES-VEWCPZSHNA-N
|
O=C(NCCNC(=O)C)C=1C=CC(N2C(=CC=C2C)C)=CC1
| -7.4
| -9.2
| -8.1
| -8.5
| -8.5
| -7.8
| -8.9
| -6.6
| -7.5
| -7.1
| -8.4
| -8.9
| -6.9
| -9.1
| -8.2
| -7.8
| -7.8
| -7.7
| -8.2
| -9.2
| -7.3
| -7
| -8.3
| -8.2
| -7.3
| -8.2
| -9.4
| -7.9
| -8.3
| -7.5
| -8.4
| -7.5
| -8.3
| -9
| -8.4
| -8
| -7.5
| -7.2
| -8.6
| -8.4
| -7.1
| -6.8
| -8.3
| -7.4
| -7.9
| -7.9
| -8.5
| -7.9
| -8.7
| -7.3
| -8.4
| -7.5
| -7.7
| -8.2
| -7.2
| -9.4
| -7.5
| -8.2
| 0.829061
|
RTZKSTLPRTWFEV-UHFFFAOYNA-N
|
O1C=2C=C3CC(C(CC=4C(C3=C(OC)C2OC1)=C(OC)C(OC)=C(OC)C4)C)C
| -7.5
| -6.7
| -6.4
| -8.4
| -7.1
| -7.5
| -4.7
| -6.7
| -9
| -5.5
| -6.3
| -6.7
| -7.8
| -6.7
| -5.9
| -5.6
| -9
| -6.8
| -8.5
| -8.3
| -6.6
| -5.5
| -7.3
| -8.2
| -6.3
| -6.4
| -6.7
| -6.2
| -5.4
| -6
| -7
| -8.1
| -6
| -7
| -6.3
| -6.1
| -6.9
| -7
| -6.5
| -7.7
| -6.4
| -6.5
| -6.5
| -8.7
| -6.5
| -7.5
| -7.6
| -7.7
| -7.2
| -6.5
| -8.1
| -5.6
| -6.8
| -8
| -8.7
| -5.1
| -7.9
| -5.7
| 0.753908
|
FAQOKGTXTODEAO-HXTKINSTNA-N
|
O(C(=O)C1(CCCN(C1)CC=2C=CC(NC(=O)C)=CC2)CC=3C(=CC=CC3)C)CC
| -8.8
| -8.6
| -7.7
| -9.1
| -9.4
| -7.7
| -5.1
| -8.2
| -9.2
| -8.7
| -8
| -7.6
| -7.2
| -8.3
| -7.2
| -8.1
| -9.2
| -7.9
| -9.6
| -9.7
| -7.2
| -7.9
| -8.1
| -8.6
| -6.3
| -8.9
| -8.8
| -8.7
| -8.8
| -8.5
| -8.5
| -8.6
| -7.7
| -8.3
| -6.8
| -8.6
| -7.8
| -8.5
| -9.8
| -10.6
| -6.8
| -7.8
| -9.4
| -9.8
| -9.7
| -8.9
| -8
| -9.3
| -8.8
| -7.8
| -8.6
| -8.5
| -7.3
| -8.5
| -8.1
| -8.6
| -8.2
| -8.4
| 0.69256
|
IUMSZNHDPZUZQQ-UYBDAZJANA-N
|
FC1=C(NC(=O)COC(=O)C2=C(N(C3CC3)C(=C2)C)C)C=CC=C1
| -8.7
| -9.5
| -8.4
| -9.1
| -9
| -7.9
| -9.7
| -6.7
| -8.3
| -8
| -8.1
| -8.6
| -6.7
| -9.2
| -7.6
| -7.5
| -8.3
| -8.5
| -8.3
| -9.4
| -8.5
| -6.7
| -8.3
| -8.5
| -8.4
| -7.8
| -8.3
| -8.2
| -8.7
| -7.6
| -8
| -7.3
| -9
| -8.7
| -8.7
| -8.8
| -8.6
| -7.8
| -8.4
| -9.6
| -6.5
| -7.4
| -8.6
| -8.6
| -8.8
| -8.4
| -9.1
| -8.4
| -8.9
| -7.3
| -8.5
| -7.9
| -8.1
| -8.6
| -7.7
| -9.8
| -8
| -9.1
| 0.855145
|
RCICRGQUFFWLGT-JLGFQASFNA-N
|
S(=O)(=O)(NNC(=O)CCC(=O)NC=1C=CC=CC1)C=2C(N(=O)=O)=CC=CC2
| -8.6
| -9.1
| -9.6
| -9.2
| -9.8
| -8.2
| -8.8
| -7.6
| -8.8
| -8.2
| -8.1
| -8.7
| -7.3
| -8.9
| -8
| -7.9
| -9.1
| -9.3
| -9.4
| -10.5
| -8.3
| -7.8
| -8.3
| -8.9
| -9.1
| -8
| -7.9
| -8.2
| -9.3
| -7.3
| -8
| -7.5
| -8.8
| -9.5
| -9.3
| -9
| -9.3
| -7.8
| -8.8
| -10.5
| -7.1
| -7.4
| -8.8
| -8.7
| -9.5
| -9.2
| -9.7
| -9
| -9
| -8.4
| -8.2
| -8.7
| -8
| -9.4
| -8.2
| -10.1
| -8.9
| -9.4
| 0.455828
|
UEELNKUVRSLMNQ-MPIMZMORNA-N
|
ClC12CC3(CC(C1)CC(C3)C2)C(=O)N(CC(=O)NC=4C=C(OC)C=CC4)C
| -8.6
| -9.3
| -8.8
| -8.9
| -9.6
| -8.4
| -9.4
| -7.5
| -9.1
| -7.5
| -7.7
| -8.8
| -7.4
| -9.4
| -7.6
| -8.7
| -9.2
| -8.3
| -9
| -9
| -7.7
| -7.2
| -8.2
| -9.2
| -7.6
| -8.2
| -8.4
| -8.2
| -9.5
| -8.2
| -7.9
| -9
| -8.6
| -9.3
| -8.1
| -9.2
| -8.9
| -8
| -9
| -10.3
| -7.3
| -7.2
| -9.4
| -10.5
| -9.9
| -8.3
| -9.3
| -9.8
| -9.3
| -8.4
| -9.6
| -8.1
| -8.4
| -8.8
| -8.4
| -11.2
| -8.1
| -10.2
| 0.780164
|
TWDOXCPTSBQPQN-UHFFFAOYNA-N
|
FC(F)(F)C1=CC(N(=O)=O)=C(N2CCN(C(CC)C=3N(N=NN3)C4=CC=5OCCOC5C=C4)CC2)C=C1
| -9.8
| -10
| -9.3
| -10.5
| -11
| -9.2
| -5.1
| -8.6
| -10.8
| -7.5
| -9.2
| -8.8
| -8.2
| -9.8
| -9.9
| -9
| -11.4
| -10
| -10.6
| -10.9
| -7.2
| -9.7
| -9.6
| -11.1
| -6.5
| -9.3
| -9.9
| -8.3
| -9.6
| -9.1
| -9.3
| -8.7
| -9.1
| -9.3
| -8.8
| -9.8
| -8.9
| -9.5
| -9.7
| -10.7
| -8.2
| -8.9
| -10.9
| -11.1
| -10
| -9.6
| -9.9
| -10.3
| -9.3
| -9.3
| -10.4
| -9.4
| -8.9
| -10.1
| -8.5
| -9.6
| -9.8
| -8.7
| 0.355971
|
LBINREJTDNMIPH-UHFFFAOYNA-N
|
ClC=1N=C(C=2C=C(OC)C(OC)=CC2)C=C(N1)C3=CC=CC=C3
| -9.1
| -9.4
| -8.7
| -8.9
| -8.8
| -8.9
| -7.3
| -7.4
| -9.5
| -8.1
| -8.5
| -7.9
| -6.7
| -8.7
| -7.9
| -8.3
| -8.3
| -8.4
| -9.3
| -9.9
| -7.9
| -8.2
| -8.5
| -8.3
| -6.3
| -8.1
| -9.5
| -7.7
| -8.9
| -8.5
| -8.8
| -8.1
| -9
| -8.9
| -8.6
| -8.6
| -8
| -8.1
| -9.3
| -8.9
| -7.2
| -8.1
| -9.2
| -8.8
| -9.3
| -8.7
| -8.8
| -8.6
| -8.9
| -9
| -8.8
| -8.7
| -7.9
| -9.5
| -7.9
| -9.4
| -8
| -9.3
| 0.662938
|
NQZINLRXASAVMR-VEORKLDJNA-N
|
O=C(NCC(N1CCC=2C1=CC=CC2)C3=CC=CN=C3)C(=O)NC=4C=C(OC)C(OC)=CC4
| -10.5
| -8.4
| -9.3
| -9.9
| -9.6
| -8.6
| -6.1
| -7.9
| -9.5
| -8.6
| -9.2
| -8.1
| -9
| -9.2
| -8.1
| -8.3
| -8.6
| -8.2
| -10.3
| -10.9
| -7.1
| -8.6
| -8.2
| -9.5
| -6.3
| -9.1
| -9.3
| -9.5
| -8.8
| -9
| -8.6
| -8.5
| -9.8
| -9.1
| -8.7
| -9.5
| -8.9
| -8.3
| -10.2
| -12.1
| -7.9
| -8.2
| -9.9
| -9.7
| -9.1
| -8.8
| -8.9
| -9.3
| -8.7
| -8.6
| -9.6
| -9.2
| -8.2
| -10.1
| -8.9
| -9.3
| -8.3
| -8.5
| 0.542381
|
RQZBTNCQAKIJMI-MPIMZMORNA-N
|
O(C1CCN(CC1)CC2=CN(N=C2)C)C=3C=C(C(=O)NC4CC4)C=CC3OC
| -8.6
| -8.9
| -8.4
| -8.8
| -8.6
| -7.8
| -7.9
| -7
| -8.5
| -6.1
| -8.2
| -7.4
| -6.5
| -8.9
| -7.4
| -7.8
| -8.2
| -7.8
| -8.4
| -9.3
| -6.7
| -6.9
| -7.8
| -8.6
| -5.7
| -8.4
| -8.9
| -7
| -9.1
| -8.2
| -8.1
| -7.5
| -7.9
| -8.2
| -7.9
| -8.4
| -7.9
| -7.4
| -8.6
| -9.4
| -7.3
| -6.7
| -8.8
| -8.8
| -8.8
| -7.7
| -8.4
| -8.3
| -8.5
| -7.8
| -8.5
| -7.8
| -7.9
| -8.7
| -7.6
| -9.6
| -8.3
| -7.8
| 0.793751
|
IZJFITHTYVMRRB-LBOYIXSDNA-N
|
FC(F)(F)C=1NC(C(=O)N(CC2CCNCC2)C(OC(C)(C)C)=O)=C(N1)C=3C=CC=CC3
| -8.6
| -9.5
| -7
| -8.3
| -8.8
| -8
| -5.4
| -7.5
| -8.8
| -5.7
| -7.8
| -6.9
| -7.5
| -8.8
| -6.5
| -7
| -8.1
| -8.2
| -8.7
| -10
| -5.5
| -6.4
| -8.8
| -8.4
| -5.8
| -7.4
| -7.6
| -6.6
| -8
| -7.2
| -9.2
| -7.3
| -7.2
| -7.5
| -6.4
| -7.5
| -7
| -7.3
| -6.8
| -10.1
| -7.5
| -7
| -9.3
| -10
| -8.3
| -7.6
| -8.4
| -7.5
| -7.8
| -8.2
| -8.7
| -8.1
| -7.5
| -8.5
| -7.9
| -6.7
| -9
| -5.8
| 0.714747
|
NOJIPPLRSMFLJG-SMPXVDCQNA-N
|
S(=O)(=O)(NC1=NOC(=C1)C)C2=CC=C(NC(=O)NC3=CC=CC=C3)C=C2
| -9.1
| -10.4
| -9.8
| -10.1
| -10.5
| -9
| -8.6
| -7.6
| -8.6
| -7.8
| -8.7
| -9.6
| -8.3
| -10.9
| -9.1
| -8.9
| -9.3
| -9.4
| -9.3
| -10.1
| -7.3
| -8
| -8.7
| -9.8
| -7.3
| -8.6
| -8.7
| -8.4
| -10
| -8.7
| -8.1
| -8.4
| -9.6
| -11.1
| -8.1
| -10.1
| -9
| -8.8
| -9
| -9.5
| -7.6
| -8
| -9.7
| -9.4
| -9.6
| -9.1
| -10.5
| -9.8
| -9.6
| -8.6
| -9.2
| -9.1
| -8.3
| -9.4
| -9.8
| -10.6
| -8.6
| -9.7
| 0.634897
|
AONUIEAVNIKLDQ-MPIMZMORNA-N
|
O=C(NN=CC1=C(O)C=CC=C1)C=2N(N=C(C(C)(C)C)C2)C3=CC=CC=C3
| -9.7
| -8.2
| -8.7
| -10
| -9.8
| -8.5
| -8
| -7.4
| -8.4
| -8.7
| -8.2
| -8.4
| -7.7
| -8.6
| -8
| -7.8
| -8.8
| -8.9
| -9.7
| -10.6
| -6.8
| -7.8
| -8.7
| -9.1
| -6.4
| -8.6
| -8.9
| -8.7
| -8.5
| -8.6
| -8.8
| -7.8
| -8.5
| -9.4
| -7.3
| -9
| -8.9
| -8.7
| -9.7
| -10.3
| -7.1
| -8.4
| -9.8
| -9.9
| -9.9
| -9
| -9.3
| -9.3
| -9.2
| -9
| -9.6
| -9.3
| -8
| -9.4
| -8
| -9.8
| -8.8
| -7.5
| 0.549242
|
YAVDAWHZMBTOLE-CMDGGOBGNA-N
|
S=1(O)(O)=CC(N(CC(C)C)C(=O)COC(=O)/C=C/C2=CC=CC=C2)CC1
| -8
| -9.6
| -7.7
| -8.6
| -8.5
| -7.3
| -8.1
| -7.4
| -9
| -7.9
| -7.8
| -7.9
| -5.9
| -8.6
| -7.5
| -7.7
| -8.9
| -7.7
| -8.8
| -9.8
| -8.2
| -6.9
| -7.6
| -8.2
| -7.6
| -8
| -8.7
| -8.4
| -8.7
| -6.9
| -8.4
| -7.7
| -7.6
| -7.9
| -7.8
| -8
| -6.2
| -7.4
| -8
| -10
| -6.5
| -6.8
| -8.1
| -8.4
| -8.8
| -7.7
| -8.1
| -8.5
| -8.1
| -7.4
| -8.3
| -7.6
| -7.1
| -8
| -7.2
| -9
| -7.8
| -9
| 0.432119
|
SGUIKZIYGVGMML-UHFFFAOYNA-N
|
FC1=CC=C(OCCOC=2C=3N(C(N(CC4=CC=C(OC)C=C4)C=O)=C(N3)CC)C=CC2)C=C1
| -9.4
| -8.5
| -8.9
| -9.5
| -10
| -7.4
| -5.2
| -6.6
| -9.5
| -8
| -8.2
| -8.1
| -7.2
| -8.5
| -8.1
| -8.1
| -9.4
| -8.9
| -9.3
| -9.6
| -6.9
| -7.6
| -8.7
| -8.6
| -8.8
| -8.5
| -8.5
| -8.1
| -9.8
| -8.8
| -8.4
| -7.8
| -8.9
| -9.2
| -8.4
| -10
| -8.4
| -7.8
| -9.2
| -10.4
| -7.7
| -7.4
| -9.6
| -9.4
| -9.1
| -8.8
| -10.4
| -9.5
| -9.3
| -8.6
| -8.6
| -8.4
| -7.7
| -8.9
| -8
| -9.5
| -8.4
| -8.8
| 0.239036
|
BTIWLZJPEFNDTJ-LQFNOIFHNA-N
|
S(=O)(=O)(C(C=1N=C(O)N(C1CC)C2=CC=C(C=C2)C)C)C3=CC=C(C=C3)C
| -7.6
| -10.1
| -7.7
| -9.4
| -9.8
| -7.9
| -6.4
| -7.7
| -9.3
| -7.8
| -8.4
| -7.1
| -7
| -8.6
| -9.2
| -7.5
| -8.9
| -8.3
| -9.5
| -10.2
| -8.5
| -6.8
| -8.2
| -8.6
| -6.4
| -8.2
| -8.8
| -7.6
| -8.7
| -7.8
| -7.5
| -7.8
| -7.4
| -8.8
| -7.4
| -8.5
| -7.6
| -8.2
| -9.4
| -8.6
| -7.3
| -7.8
| -8.9
| -9.5
| -9.6
| -8.7
| -9.6
| -9
| -8.5
| -8.5
| -9.2
| -8.1
| -8.4
| -8.1
| -7.5
| -10.3
| -8.1
| -8.6
| 0.712092
|
IXQCYYCIGYCMQR-UHFFFAOYNA-N
|
S(=O)(=O)(C=1C(N)=C(SC1NC2=C(OC)C=CC=C2)C(=O)C3=CC=4OCOC4C=C3)C5=CC=CC=C5
| -9.5
| -9.2
| -8.6
| -9.2
| -10.4
| -8.7
| -6.1
| -8.2
| -10
| -8.3
| -7.9
| -8.5
| -8.1
| -9.8
| -8
| -8.5
| -9.7
| -9.3
| -10.2
| -10.1
| -6.7
| -7.9
| -8.7
| -9.8
| -6.3
| -8.5
| -9.7
| -7.4
| -9.6
| -8.2
| -9.2
| -8.7
| -9.4
| -9.8
| -8.2
| -8.5
| -9.1
| -9.2
| -9.6
| -10.5
| -8.2
| -9
| -8.7
| -11.6
| -9.4
| -10.5
| -9.5
| -8.3
| -9.3
| -8.9
| -10.2
| -9.4
| -7.7
| -10.2
| -8.6
| -6.7
| -8.8
| -7.6
| 0.33955
|
IORQVBPJODLFAU-UHFFFAOYNA-N
|
S=1(O)(O)=CC(N(C(CC)C)C(=O)COC(=O)C2=CN(C=3N=C(C=CC3C2=O)C)CC)CC1
| -9.5
| -8.4
| -7.8
| -9.6
| -9.8
| -8.5
| -6.4
| -7
| -8.9
| -7
| -7.6
| -7.1
| -7.3
| -9.3
| -6.7
| -7.8
| -8.7
| -7.7
| -9.2
| -9.2
| -7.3
| -6.5
| -8.7
| -8.6
| -5.4
| -8.4
| -8.9
| -8.3
| -8.1
| -7.2
| -8.6
| -8.4
| -7.8
| -8.1
| -7.3
| -8.7
| -7.4
| -8
| -8.7
| -9.5
| -7
| -7
| -8.7
| -8.7
| -8.5
| -8.7
| -8.8
| -9.2
| -7.3
| -8.2
| -8.9
| -8.6
| -7
| -8.3
| -8.1
| -8.9
| -7.7
| -6.4
| 0.478046
|
NFGNNHZUGBVANR-IPQSHBNMNA-N
|
S=C1N([C@H](CN2C(CCC2)CN3[C@H](CNC3=S)CC=4C=CC(O)=CC4)CC=5C=CC(O)=CC5)C[C@@H](N1CCC6=CC=CC=C6)CC7=CC=CC=C7
| -10.2
| -8.8
| -8.4
| -9.3
| -10.3
| -8
| 3.4
| -8.3
| -9.2
| -7.1
| -8.9
| -7.8
| -8.6
| -9.3
| -8.7
| -7.7
| -10.1
| -9.4
| -11.1
| -10.5
| -6.4
| -7.7
| -10.6
| -10.6
| -5.7
| -8.9
| -8.9
| -8
| -5.4
| -7.6
| -8.6
| -9
| -9
| -9.8
| -8.2
| -8.9
| -9
| -9.8
| -9.6
| -9.7
| -7.8
| -8.7
| -10.5
| -12.3
| -8.4
| -9.7
| -10.7
| -10
| -8.4
| -8.9
| -10.7
| -9.2
| -8.7
| -8.4
| -8.7
| -5.1
| -9.1
| -6.8
| 0.135754
|
DCNJOYZTXDMTQO-WADUQONWNA-N
|
N=1C(=NC(=NC1NC2=CC=CC=C2)NC3=CC=CC=C3)N/N=C/C4=C(O)C(I)=CC(I)=C4
| -11.1
| -8.6
| -8.7
| -11.1
| -9.7
| -9.3
| -4.1
| -8.3
| -9.7
| -7.9
| -10.1
| -8.3
| -8.6
| -9
| -8.8
| -9.4
| -9.3
| -8.8
| -10.2
| -10.6
| -7.2
| -8.4
| -9.7
| -9.8
| -7
| -9.1
| -9.3
| -8
| -6.5
| -8.7
| -9.6
| -8.6
| -9.1
| -10.1
| -8.6
| -9.7
| -8.3
| -9.2
| -8.8
| -8.7
| -8.4
| -9.5
| -9.8
| -10.2
| -7.4
| -10.1
| -10.5
| -8.7
| -9.8
| -9.3
| -10.5
| -9.3
| -8.8
| -9.7
| -8.7
| -7.7
| -9.4
| -7.7
| 0.115391
|
KRZMJRDBPVTVEJ-PUXXYCQMNA-N
|
S1C(C(=O)NCC(=O)N(C(C(=O)NCC2OCCC2)C3=CC(OC)=C(OC)C=C3)C=4C(=CC=CC4)C)=CC=C1
| -9.2
| -8
| -7.6
| -9
| -9.3
| -7.9
| -4.9
| -8
| -9.2
| -6
| -7.3
| -7.6
| -7.6
| -8.7
| -7.4
| -7.6
| -8.6
| -8.1
| -9.7
| -8.9
| -5.7
| -7.1
| -8.3
| -9.3
| -5.7
| -7.1
| -7.8
| -7.5
| -6.9
| -7.2
| -7.1
| -7.7
| -7.8
| -8.6
| -6.9
| -8.3
| -8.1
| -7.8
| -6.9
| -7.1
| -7.4
| -8.3
| -8.9
| -9.8
| -5.7
| -8.4
| -8.2
| -7.9
| -7.8
| -8.3
| -9.1
| -7.3
| -7.6
| -8.4
| -8.2
| -5.6
| -8.2
| -7
| 0.374856
|
UACOQEQOBAQRDQ-NDKGDYFDNA-N
|
S(=O)(=O)(N(CC)CC)C=1C=CC(=CC1)C(O)=O
| -6.4
| -7.5
| -6.7
| -6.9
| -7
| -6.5
| -7.1
| -6.1
| -7.6
| -7
| -6.4
| -7.1
| -5.9
| -6.7
| -6.6
| -6.1
| -6.1
| -6.1
| -7
| -7.3
| -7.1
| -6.6
| -6.4
| -7
| -6.8
| -6.5
| -6.8
| -6.9
| -6.7
| -6.2
| -6.9
| -6.3
| -6.9
| -7
| -7.6
| -6.8
| -6.5
| -5.7
| -7.1
| -8.2
| -5.8
| -6.1
| -6.5
| -6.8
| -7.1
| -6.6
| -6.8
| -6.6
| -6.4
| -6.1
| -6.9
| -6.8
| -5.9
| -6.9
| -6.1
| -7.1
| -6.1
| -6.5
| 0.865162
|
XPBHFXLAPNLKEO-DVIAZDKANA-N
|
O=C1N(C(=O)NC12CCCC2)CC(=O)N(CC(=O)NC=3C=C(OCC)C(OCC)=CC3)C
| -8.2
| -8.7
| -8.2
| -8.7
| -9.6
| -8.2
| -5.8
| -7.3
| -9
| -7.4
| -7.9
| -8.1
| -6.9
| -9.5
| -6.9
| -8.2
| -8.3
| -8.3
| -9.2
| -8.9
| -7.1
| -7.8
| -8.4
| -8.7
| -5.6
| -8.2
| -7.7
| -7.5
| -8.5
| -7.3
| -7.7
| -7.6
| -6.7
| -9.4
| -7.3
| -9.2
| -7.7
| -7.7
| -8.7
| -9.3
| -6.8
| -7.6
| -9.2
| -9
| -9.2
| -8.5
| -8.5
| -9.7
| -8.6
| -7
| -8.5
| -8.1
| -7
| -8.2
| -7.5
| -9
| -8.6
| -9.6
| 0.558304
|
JUQFCEKRFLQOTI-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCC(CC1)C(=O)N2CCN(CC2)C=3C(OC)=CC=CC3)C4=CC=C(OC)C=C4
| -8.9
| -8.2
| -9.8
| -8.8
| -10.2
| -9.1
| -5.7
| -7.4
| -9.7
| -7.5
| -8.6
| -7.9
| -7.6
| -9
| -8.5
| -8.3
| -8.9
| -8.1
| -8.9
| -10
| -7
| -7.4
| -9.8
| -10.3
| -5.9
| -8.4
| -9.3
| -7.7
| -9.8
| -7.4
| -8.2
| -7.8
| -9.1
| -9.8
| -8.3
| -8.3
| -8.1
| -8.1
| -9.7
| -10.6
| -7.7
| -7.8
| -10.4
| -9.7
| -9
| -8.8
| -9.3
| -9.4
| -8.6
| -10.5
| -9.7
| -8.4
| -7.9
| -8.9
| -8
| -8.8
| -8.6
| -8
| 0.641388
|
CXCUNUZXCLEFLK-UHFFFAOYNA-N
|
O=C(N1CCN(CC1)CC2=CC=3OCOC3C=C2)CCC
| -7.6
| -8.1
| -8.2
| -8.1
| -8.9
| -6.9
| -7.9
| -6.4
| -8
| -7.4
| -7.1
| -7.6
| -7
| -7.8
| -6.4
| -7.7
| -7.9
| -7.5
| -8.4
| -8.7
| -8.3
| -6.8
| -7.7
| -7.9
| -7.4
| -7.4
| -8.1
| -7.1
| -8
| -7.2
| -7.5
| -7.3
| -7.9
| -7.9
| -8.4
| -7.8
| -7.4
| -7.1
| -7.3
| -8.4
| -5.9
| -7
| -8.1
| -8.7
| -8.2
| -7.6
| -8
| -7.6
| -7.9
| -8
| -8.1
| -7.7
| -8
| -7.7
| -6.8
| -8.6
| -7.4
| -8.1
| 0.848625
|
XCVPWZGPOABPOI-UHFFFAOYNA-N
|
C1=C[N+](C[N+]2=CC=C(C(C)(C)C)C=C2)=CC=C1C(C)(C)C
| -8.4
| -8.7
| -7.8
| -8.1
| -8.5
| -6.5
| -8.1
| -6.1
| -7.8
| -7
| -6.8
| -6.6
| -6.2
| -7.8
| -7.2
| -7.2
| -8.2
| -7.3
| -7.5
| -8.4
| -6.6
| -6.9
| -7.5
| -7.6
| -5.3
| -7.4
| -7
| -8
| -7.3
| -6.4
| -7.1
| -7.3
| -7.9
| -8.4
| -8.3
| -7.7
| -7
| -7.1
| -8.1
| -8.4
| -5.8
| -7.2
| -7.5
| -8.6
| -8.5
| -6.6
| -7.8
| -8
| -7.5
| -6.2
| -7.4
| -7.1
| -7.2
| -7.4
| -6.8
| -8.8
| -7.3
| -8
| 0.747147
|
BQMPKBCEYRIAEG-AYNCQKIQNA-N
|
OC1=NC(=NC=2N(N=CC21)C)NCC
| -6.1
| -6.5
| -7.1
| -6.7
| -6.7
| -6.2
| -6.8
| -5.5
| -6.4
| -6.8
| -6
| -6
| -5.8
| -6.6
| -7
| -5.8
| -6.2
| -5.6
| -7.1
| -7.3
| -6.6
| -6
| -5.7
| -6.5
| -6.3
| -6.5
| -6.8
| -6.6
| -6.4
| -5.9
| -6
| -5.6
| -6
| -6.9
| -6.7
| -6.6
| -6.5
| -5.5
| -6.1
| -7.3
| -5.4
| -5.9
| -6.2
| -6.2
| -6.3
| -5.9
| -6
| -6.7
| -6.3
| -6.5
| -6.6
| -6.6
| -5.8
| -6.4
| -5.6
| -6.8
| -6.2
| -6.2
| 0.725958
|
LGGRUSZEGSMWAF-UHFFFAOYNA-N
|
O1C(C=2N(C=3C(=C(C=CC3)C)C)C(=O)C4=C(N2)C=CC=C4)=CC=C1
| -8.1
| -8.4
| -7.7
| -9.1
| -9.5
| -8
| -5.4
| -7.3
| -9.1
| -9.4
| -7.4
| -7.6
| -7.6
| -8.8
| -7.9
| -6.9
| -8.7
| -7.8
| -9.5
| -9.5
| -10
| -6.7
| -8.7
| -8.1
| -6.1
| -7.6
| -7.5
| -9.3
| -8.3
| -7.9
| -8.5
| -9.1
| -8.1
| -7.9
| -10.6
| -6.9
| -7.4
| -8.5
| -10.5
| -10.4
| -7.7
| -8.3
| -9.7
| -9.8
| -9.1
| -8.1
| -7.9
| -8.3
| -8.7
| -8.5
| -9.5
| -7.1
| -7.8
| -9.1
| -9.3
| -7.4
| -8.8
| -6.8
| 0.554886
|
UQRCQWQJXQIAJT-LELJVTLKNA-N
|
S1C2=NC=NC(OCC(=O)NC3CCCC=4C3=CC=CC4)=C2C(C5=CC=CC=C5)=C1
| -10.7
| -8.3
| -9.7
| -10.4
| -10.3
| -8.5
| -7.5
| -8.9
| -10.2
| -9.4
| -9.3
| -8
| -8.1
| -10.6
| -8.9
| -9
| -9.3
| -10.4
| -10.6
| -10.7
| -7.9
| -7.3
| -9.4
| -9.6
| -6.7
| -10.2
| -9.6
| -9.8
| -9.5
| -8.6
| -9.5
| -8.8
| -9.1
| -9
| -7.1
| -8.1
| -9.8
| -8
| -10.6
| -12.1
| -7.9
| -8.1
| -9.8
| -10.9
| -10
| -9.6
| -9.5
| -8.8
| -9.8
| -9
| -10.6
| -10
| -7.4
| -10
| -9
| -10.5
| -8.5
| -8.2
| 0.501913
|
BNCDRCKRZDOIMQ-UHFFFAOYNA-N
|
ClC1=CC(N2CCN(CC2)C(=O)C3=C(N=C(SC)N=C3)C)=C(C=C1)C
| -8.1
| -7.4
| -8.4
| -8
| -8.7
| -7.5
| -5.1
| -7.2
| -8.1
| -6.6
| -8
| -7.4
| -6.6
| -7.1
| -6.9
| -7.8
| -8.5
| -7
| -8.7
| -10
| -5.7
| -7.4
| -8.4
| -8
| -5.7
| -7.7
| -9
| -7
| -8
| -7
| -8.9
| -7.1
| -6.9
| -8
| -6.9
| -6.7
| -6.9
| -7.8
| -7.8
| -7.5
| -6.9
| -7.3
| -8.5
| -8.6
| -8.1
| -8.4
| -7.2
| -8.5
| -8.7
| -7.8
| -8.2
| -7.7
| -7.8
| -7.3
| -7.3
| -8.1
| -7.9
| -7.3
| 0.606363
|
PSQFDQOKKSGVIF-NJISYSFONA-N
|
N1=C(N2N=NC(=C2)CCCC)N=C(C=3N=CN([C@@H]4O[C@@H]([C@H]([C@H]4O)O)CO)C31)NC
| -7.8
| -7.7
| -8.6
| -9
| -8.3
| -7.7
| -5.6
| -7.1
| -8.4
| -6.2
| -7.5
| -7.5
| -7.3
| -8.1
| -7.3
| -7.8
| -9
| -8.7
| -8.7
| -9
| -5.8
| -7.4
| -8
| -8.5
| -6.1
| -7.8
| -7.7
| -6.8
| -6.3
| -7.8
| -8.5
| -7.5
| -8.2
| -8.1
| -8.5
| -7.6
| -8.1
| -7.5
| -8.3
| -8.2
| -6.8
| -7.2
| -8.6
| -8.9
| -8.7
| -7.8
| -8.2
| -7.9
| -8.7
| -8.7
| -8.3
| -8.1
| -7.7
| -9
| -7.4
| -6.1
| -8.7
| -7.1
| 0.400913
|
CLDHCDDPLRFVMP-UHFFFAOYNA-N
|
N1(C=2C(C(C(C=3C=CC(N)=CC3)C)=C1)=CC=CC2)C
| -8.8
| -9.1
| -8.4
| -9.2
| -9.3
| -8.3
| -8.8
| -6.8
| -9.6
| -8.1
| -9.1
| -6.9
| -7
| -9.6
| -7.2
| -7.5
| -7.4
| -6.9
| -8.6
| -8.6
| -8.5
| -6.9
| -7.7
| -8
| -8
| -8.7
| -9.2
| -8.6
| -8.4
| -7.7
| -8.5
| -8.2
| -8.3
| -8.3
| -9.3
| -8.3
| -7.7
| -7.6
| -9.5
| -9.3
| -6.4
| -6.3
| -8.3
| -8.9
| -8.4
| -6.8
| -8.5
| -7.7
| -8.5
| -7.5
| -8.2
| -7.8
| -8.4
| -8.9
| -8.8
| -9.2
| -7.2
| -7.4
| 0.686732
|
BJNPYQBMKNFEHE-YAQRNVERNA-N
|
S(=O)(=O)(CCC(=O)NC1=NOC(=C1)C)C2=CC=C(F)C=C2
| -8.6
| -9.3
| -9
| -8.9
| -8.5
| -8
| -9
| -7.5
| -9.3
| -8
| -7.2
| -7.7
| -7.5
| -8.4
| -7.9
| -7.7
| -7.9
| -7.6
| -8.7
| -10
| -8.6
| -7.1
| -8
| -8.2
| -7.8
| -7.9
| -8.1
| -7.6
| -8.4
| -7.8
| -8.1
| -7.6
| -8.5
| -9
| -9
| -8.3
| -8.5
| -7.7
| -8.1
| -9.4
| -6.9
| -8
| -8.8
| -9
| -8.7
| -9
| -9.4
| -8.6
| -8.7
| -8.2
| -8.7
| -8.5
| -7.8
| -8.4
| -8.1
| -9.4
| -8
| -8.5
| 0.852038
|
QYUQTSDHYDROTL-HXTKINSTNA-N
|
O=C(NC1CC2N(C(C1)CCC2)CC3=CC=CC=C3)C4=CC(OC)=C(OC)C(OC)=C4
| -9
| -7.9
| -7.8
| -9.3
| -8.9
| -8.6
| -4.9
| -7.8
| -9.2
| -8.4
| -8.2
| -8.1
| -7.5
| -7.9
| -7.5
| -8.2
| -8.1
| -7.3
| -10.1
| -9.5
| -6.2
| -7.4
| -8.5
| -8.8
| -5.9
| -8.5
| -8.9
| -9.1
| -7.2
| -7.4
| -7.9
| -8
| -7.2
| -8.4
| -7.2
| -8.4
| -7.7
| -8.1
| -8.7
| -9.2
| -7.1
| -7.2
| -10.1
| -9.7
| -8.3
| -8.2
| -8
| -8.7
| -8.4
| -7.8
| -10
| -8.2
| -8.3
| -9.1
| -7.3
| -6.2
| -7.9
| -7.5
| 0.727308
|
JYSGMUMWVQEUDL-SREBMQDQNA-N
|
FC1=CC=C(N2C(=O)C(N(CC3=CC=C(C=C3)C)C2=O)CC(=O)NC4=CC=C(C=C4)C(OCC)=O)C=C1
| -9.1
| -8.9
| -8.8
| -9.9
| -10.3
| -9.2
| -1.5
| -8.9
| -9.7
| -7.6
| -8.7
| -9
| -8.5
| -9.8
| -8.3
| -8.5
| -9.6
| -9.4
| -10.1
| -10.5
| -7
| -9
| -9.1
| -9
| -6.2
| -9.2
| -9.1
| -9.1
| -9.6
| -9
| -8.5
| -8.6
| -10.4
| -9.8
| -7.2
| -9.2
| -9.1
| -8.8
| -9.4
| -10.9
| -8.2
| -8.8
| -11
| -10.8
| -10.6
| -10.1
| -10.5
| -8.9
| -9.7
| -9.4
| -10.5
| -8.5
| -8.8
| -9.3
| -8.4
| -9.1
| -9
| -8.5
| 0.355865
|
LBWITYISIVQKMS-UYBDAZJANA-N
|
FC(F)(F)CNC(=O)CN1CCN(CC1)CC2=CC=3OCOC3C=C2
| -8.8
| -8.9
| -8.8
| -8.7
| -9.1
| -7.7
| -9.5
| -7.5
| -9.2
| -7.4
| -7.9
| -8.1
| -7
| -8
| -8.1
| -8
| -8.1
| -8.3
| -8.8
| -9.9
| -8.6
| -7.2
| -8.3
| -8.6
| -7.1
| -8.2
| -8
| -7.7
| -8.9
| -7.9
| -8.6
| -7.6
| -8.5
| -8.8
| -7.7
| -8.3
| -8.6
| -7.3
| -8
| -9.2
| -6.9
| -7.7
| -8.8
| -8.5
| -8.6
| -9.1
| -9.4
| -8.5
| -8.9
| -8.3
| -8.7
| -7.7
| -8
| -8.4
| -8.1
| -9.6
| -7.9
| -8.6
| 0.856668
|
HBJDIYFPMNVFAZ-UHFFFAOYNA-N
|
O(C=1C=CC(NC=2N3C(N=C(C2)C)=NN=C3)=CC1)CC
| -7.8
| -8.5
| -8.4
| -8.7
| -8.2
| -7.3
| -8.5
| -6.6
| -8.8
| -6.9
| -7.8
| -8.2
| -6.8
| -8.3
| -7.6
| -7.4
| -8.1
| -7.9
| -7.9
| -8.8
| -8
| -7.7
| -7.4
| -8
| -8.1
| -7.9
| -9.1
| -7.6
| -8.1
| -6.9
| -8
| -7.3
| -7.8
| -8.7
| -9
| -7.7
| -7.2
| -6.9
| -8
| -9.9
| -6.3
| -7.3
| -8
| -7.6
| -8
| -8.2
| -8.1
| -7.9
| -7.6
| -7.5
| -8.7
| -7.9
| -7.5
| -8
| -7.1
| -8.5
| -7.1
| -8.6
| 0.788265
|
RIXNVYBBJKZXNU-HCKMINDGNA-N
|
S(=O)(=O)(NC1=C(C=CC=C1)C(OC)=O)C=2C=CC(NC(=O)C)=CC2
| -7.7
| -9
| -8.2
| -9.7
| -8.8
| -8.3
| -9.2
| -6.9
| -9.6
| -7.4
| -8.1
| -7.3
| -7.4
| -8.8
| -7.2
| -7.7
| -8
| -7.8
| -8.5
| -9.3
| -8.4
| -7
| -7.5
| -8.4
| -7.6
| -8.3
| -8.1
| -7.8
| -8.2
| -8
| -8
| -7.8
| -8.5
| -9
| -8.3
| -9
| -6.7
| -7.4
| -8.3
| -9.9
| -6.7
| -6.8
| -8.6
| -8.3
| -8.8
| -7.8
| -8.2
| -8.1
| -7.9
| -7.3
| -8.6
| -7.7
| -7.7
| -8.7
| -7.9
| -8.9
| -7.7
| -8.9
| 0.806976
|
GCCKMHPFTZGCDS-ZFDJKPBHNA-N
|
S1C(=CC=C1)/C=N/NC(=O)CN2N=NN=C2N
| -6.6
| -7.4
| -7.8
| -8
| -7.4
| -6.6
| -7.2
| -7
| -6.8
| -6.8
| -6.3
| -7.1
| -6.8
| -6.8
| -6.6
| -6.4
| -7
| -8.2
| -7.3
| -8
| -6.6
| -6.5
| -6.2
| -7
| -6.9
| -6.5
| -6.6
| -6.7
| -6.7
| -7
| -7.1
| -6.4
| -6.9
| -7.7
| -7.3
| -7.1
| -6.7
| -5.9
| -6.6
| -8.2
| -5.6
| -6.7
| -7.1
| -6.6
| -7.3
| -7.1
| -7
| -6.7
| -7.5
| -7.5
| -7.5
| -7.2
| -6.6
| -6.2
| -6.5
| -8.2
| -7.4
| -6.8
| 0.560038
|
CEMOOTYSHFFJLN-UYBDAZJANA-N
|
ClC1=CC(NC(=S)N2CC(CC2)C3=CC=C(C=C3)C)=CC=C1
| -9.8
| -10.1
| -8.4
| -9.7
| -9.5
| -9.3
| -9.1
| -7.2
| -9.4
| -7.9
| -7.9
| -8.2
| -7.2
| -9.4
| -8.1
| -8.3
| -8.6
| -8.5
| -8.8
| -9.7
| -8.8
| -7.7
| -8.4
| -8.6
| -6.1
| -8.1
| -8.9
| -8.3
| -9.3
| -8.9
| -8.4
| -8.1
| -9.2
| -9.3
| -8.9
| -8.7
| -8.6
| -8.1
| -8.7
| -9.9
| -7.2
| -7.7
| -9.5
| -9.8
| -9.1
| -8.7
| -9.7
| -8.8
| -9
| -8.7
| -8.8
| -8.8
| -8.1
| -8.9
| -8.2
| -10.4
| -8.3
| -9.3
| 0.793503
|
ATTYTFLAXVWTKP-UHFFFAOYNA-N
|
S(=O)(=O)(NC1=C(C=CC2=NSN=C12)C)C3=CC(OC)=C(OC)C=C3
| -7.6
| -7.8
| -7.7
| -8
| -8.5
| -8.1
| -8
| -6.9
| -8.4
| -7.2
| -7.8
| -6.8
| -7
| -8.1
| -7
| -7.6
| -7.6
| -7.1
| -8.2
| -9.6
| -7.8
| -6.6
| -7.4
| -8.3
| -7.4
| -7.7
| -8.9
| -7.7
| -8.2
| -7.5
| -8
| -7.5
| -7
| -7.4
| -6.9
| -8
| -6.9
| -7
| -8
| -7.9
| -6.8
| -7.2
| -8.4
| -8
| -8.2
| -7.5
| -7.6
| -8.4
| -7.7
| -7.7
| -8.7
| -8.5
| -7.5
| -8.4
| -7.3
| -8.9
| -7.5
| -8.4
| 0.747608
|
QWEAYGBNBYCHCF-PKSOQXRJNA-N
|
S1C(C(N(C2CC2)C(=O)C=3N=NSC3)C(=O)NCC4=CC=C(OC)C=C4)=CC=C1
| -7.8
| -7.3
| -7.8
| -8.1
| -8.4
| -7.3
| -5.4
| -7.4
| -7.8
| -5.8
| -7.8
| -6.7
| -6.7
| -8.1
| -7
| -7.2
| -8.3
| -8.1
| -8.8
| -8.6
| -6.2
| -7.6
| -7.3
| -8.2
| -5.5
| -7.8
| -8
| -7.2
| -8.9
| -7.3
| -7.9
| -7.7
| -6.8
| -7.4
| -6.4
| -7.9
| -7
| -7.3
| -8
| -8.1
| -6.5
| -6.6
| -8.5
| -8.2
| -8
| -8.5
| -8.5
| -7.1
| -7.9
| -7.5
| -8.6
| -7
| -8
| -8.8
| -7.7
| -8.5
| -7.9
| -6.5
| 0.595279
|
YJNGARDBBDSJCP-YAQRNVERNA-N
|
ClC1=CC(NC(OCC2(COC2)CC)=O)=CC=C1
| -7.1
| -7.9
| -7.8
| -7.3
| -7.7
| -6.8
| -8.1
| -5.9
| -7.1
| -7.4
| -6.6
| -7.6
| -6.5
| -7.5
| -7
| -6.7
| -6.8
| -8.1
| -7.3
| -7.9
| -7.4
| -6.6
| -6.5
| -6.7
| -7.3
| -6.7
| -7.8
| -7.4
| -7.1
| -7
| -7.1
| -7.1
| -7.2
| -8
| -8.3
| -6.8
| -6.8
| -6.5
| -7
| -7.7
| -5.8
| -6.2
| -7.2
| -7.4
| -7.7
| -6.7
| -7.6
| -7
| -7.4
| -7.1
| -7.5
| -7.5
| -7.1
| -7.5
| -7.2
| -7.9
| -6.8
| -7.5
| 0.912135
|
KNBLJJODYPYIBK-BYRZQQAZNA-N
|
BrC=1C=C2C(NC=C2/C=N/NC(=O)C3CC3)=CC1
| -7.5
| -8.3
| -8
| -8.2
| -7.9
| -7.8
| -8.1
| -6.3
| -8.8
| -7
| -7.2
| -7.7
| -7.6
| -9.1
| -7.5
| -6.9
| -7.7
| -7.5
| -7.7
| -8.3
| -7.7
| -7.1
| -7.3
| -7.7
| -7.6
| -7.8
| -8
| -7
| -7.7
| -7.6
| -8
| -7.5
| -7.4
| -8.4
| -8.8
| -7.7
| -7.3
| -6.6
| -7.9
| -8.7
| -6.2
| -7.4
| -7.7
| -7.9
| -8.2
| -7.7
| -7.7
| -7.6
| -8.1
| -7.5
| -8.5
| -7.8
| -7.7
| -7.8
| -7.7
| -8.6
| -7.3
| -8.2
| 0.6647
|
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