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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
JMNMDKNQWLSFEX-CMLSCEPHNA-N
|
S1C2=C(CCCCC2)C(=C1NC(=O)CCC(=O)O)C(OCCC)=O
| -8.3
| -7.3
| -6.7
| -7.8
| -7.4
| -7.6
| -6.9
| -6.6
| -8.1
| -8
| -7.7
| -6.5
| -6.3
| -8.2
| -6.2
| -7.2
| -7.4
| -7.9
| -7.6
| -8.8
| -7.8
| -6.5
| -7.3
| -8.2
| -7.2
| -7.3
| -7.2
| -8
| -7.6
| -7.5
| -7.6
| -6.7
| -7.5
| -7.4
| -8.2
| -7.8
| -7.3
| -7.3
| -7.9
| -8.8
| -6.2
| -6.5
| -8
| -7.7
| -7.7
| -8.2
| -7.7
| -7.3
| -7.9
| -6.8
| -8.2
| -7.6
| -6.4
| -7.5
| -7.1
| -8.1
| -7.2
| -6.1
| 0.57887
|
MWOHRBNTGZUVSL-JOCNDSKDNA-N
|
O(C1=CC=C(C(=O)NC2=C(C=CC=C2)C(=O)N/N=C/C=3OC=CC3)C=C1)C
| -9.7
| -8.7
| -8.6
| -9.9
| -9.4
| -8.4
| -6
| -7.6
| -8.6
| -8.1
| -8.7
| -8.9
| -7.9
| -9.3
| -9.4
| -7.9
| -9.1
| -9.1
| -8.7
| -10.4
| -7.6
| -7.3
| -8.3
| -8.8
| -6.3
| -8.9
| -8.6
| -7.8
| -7.2
| -8.4
| -8.7
| -8
| -7.7
| -9.1
| -9.9
| -9.6
| -8.3
| -8.2
| -9.6
| -9.6
| -7.2
| -7.7
| -10.1
| -9.3
| -9.3
| -9
| -8.9
| -8.3
| -9.4
| -9.2
| -9.3
| -8.9
| -7.5
| -9.6
| -8.3
| -6.7
| -8.8
| -8.6
| 0.519017
|
NLBFOTVMWLBIDC-UHFFFAOYNA-N
|
N1(C2CCCCC2)CCN(CC1)C=3N4N=C(N=C4N=C(C3)C)C
| -9.2
| -9.1
| -8.4
| -8.8
| -9.6
| -7.7
| -9.8
| -7.2
| -7.9
| -8.3
| -8.3
| -8.6
| -7.2
| -8.8
| -8.6
| -7.6
| -8.1
| -8.3
| -9
| -9.5
| -6.9
| -6.8
| -8.5
| -8.4
| -6.8
| -8.5
| -8.4
| -7.3
| -9
| -7.3
| -8.8
| -7.8
| -9
| -9.1
| -7
| -8.2
| -7.6
| -7.6
| -8.4
| -7.6
| -7
| -7.8
| -9
| -8.8
| -8.6
| -8
| -9.5
| -8.5
| -8.8
| -8.4
| -9
| -8.5
| -8.7
| -9
| -7.8
| -9.2
| -8.3
| -7.5
| 0.850328
|
NPUAOHZQKPMPMD-HXTKINSTNA-N
|
S(=O)(=O)(N1CCC(CC1)C(=O)NCC2=CC(OC)=CC=C2)C3=CC=4C(C(=O)N(C4C=C3)C)(C)C
| -10.1
| -8.7
| -10.4
| -10.5
| -10.4
| -9.6
| -6.6
| -8.1
| -10.3
| -8.6
| -9.3
| -8.9
| -8.6
| -10.1
| -10.2
| -9
| -10.9
| -9.5
| -10.9
| -10.3
| -7.6
| -9.2
| -9.7
| -11.6
| -7.2
| -9.2
| -9.6
| -8.4
| -9
| -8.4
| -9
| -9.3
| -9.7
| -10.7
| -8.9
| -9.7
| -10.3
| -9.2
| -9.2
| -10.5
| -8.5
| -8.2
| -10.7
| -10.5
| -9.5
| -9.7
| -10.1
| -10.5
| -9.6
| -9.5
| -11.1
| -9.2
| -9
| -10.1
| -10.1
| -6.7
| -9.2
| -9.1
| 0.678773
|
VFEJCFOBEVZLKI-LNNLXFCONA-N
|
ClC1=C(COC(=O)CNC(=O)C=2C=CC(C3=CC=CC=C3)=CC2)C(Cl)=CC=C1
| -9.5
| -10.2
| -9.5
| -10.6
| -10.6
| -9.5
| -8.4
| -7.1
| -9.9
| -8.6
| -7.9
| -9.8
| -8
| -10.1
| -9.2
| -8.5
| -8.3
| -10
| -9.8
| -10.8
| -7.9
| -7.9
| -8.1
| -9.8
| -5.7
| -9
| -9.1
| -8.9
| -9.9
| -7.8
| -9.2
| -8.6
| -9.7
| -10.4
| -9.6
| -9.3
| -9.1
| -8.4
| -9.7
| -11
| -7.4
| -8.5
| -9.6
| -8.8
| -9.9
| -9
| -11.1
| -9.3
| -9.7
| -8.5
| -8.8
| -9.2
| -8.7
| -9.4
| -8.7
| -10.5
| -7.6
| -10.3
| 0.569079
|
GSEZFYXNOYYMHZ-XBXBPLPCNA-N
|
S1C(N2CCCCC2)=NC(=O)C1CC(=O)NC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4
| -9.6
| -10.6
| -10.5
| -10.6
| -11.1
| -10.2
| -6.3
| -8.2
| -9.6
| -9.3
| -9.2
| -10.3
| -8.8
| -11.6
| -10
| -9
| -10.7
| -9.8
| -9.4
| -10.8
| -7.9
| -8.2
| -9.4
| -10
| -6.9
| -9.3
| -9.8
| -9.2
| -9
| -8.7
| -9.2
| -9.3
| -9.7
| -11.4
| -9
| -11.2
| -9.4
| -8.8
| -10
| -10.3
| -8.3
| -8.8
| -10.7
| -10.4
| -10.7
| -9.7
| -11.7
| -10.5
| -10.3
| -8.4
| -9.6
| -9.3
| -8.8
| -9.6
| -9.1
| -9
| -9.5
| -10.8
| 0.744954
|
XIYBEKDMFOQQNW-UHFFFAOYNA-N
|
FC=1C(CC=2N=C(ON2)CN(CC3(N4CCOCC4)CCCCC3)C)=CC=CC1
| -8.6
| -7.4
| -8.9
| -9.6
| -9.5
| -7.2
| -7.4
| -7.6
| -9.4
| -8.1
| -8.5
| -8.1
| -7.3
| -8.7
| -7.6
| -7.4
| -9.2
| -8.7
| -9.5
| -10.7
| -8.8
| -6.3
| -8.5
| -8.7
| -6.3
| -8.4
| -8.1
| -8.6
| -9.5
| -8.1
| -8.7
| -7.5
| -8.1
| -8.5
| -7.1
| -8.3
| -7.2
| -7.7
| -8.6
| -9.6
| -6.9
| -7.3
| -8.6
| -8.8
| -8.4
| -8.7
| -9.5
| -8.4
| -9.5
| -8.6
| -9.6
| -8.5
| -7.7
| -8
| -7.3
| -9.6
| -7.3
| -8.8
| 0.708599
|
YWJREARBMJRLFY-YAQRNVERNA-N
|
ClC1=CC=2N(C(=O)C(OC2C=C1)CC)CC(=O)O
| -7.1
| -7
| -7.5
| -7.2
| -6.9
| -7
| -5.7
| -6.2
| -7.9
| -7.1
| -7.2
| -6.1
| -6.6
| -6.7
| -5.9
| -6.4
| -6.7
| -6.1
| -6.8
| -7.6
| -7
| -5.5
| -6.7
| -6.9
| -6.8
| -7.4
| -7.7
| -7.2
| -6.7
| -6.3
| -7.1
| -6.6
| -6.5
| -6.6
| -7.6
| -7
| -6.2
| -6.3
| -8
| -8.6
| -5.6
| -5.9
| -7.3
| -7.4
| -7.8
| -6.9
| -7
| -6.4
| -6.8
| -6.1
| -6.7
| -7
| -6.5
| -6.7
| -7
| -7
| -6.3
| -5.7
| 0.910426
|
DRFPJPWWKZCUGR-JBJVXJAKNA-N
|
O([C@@H]1C[C@@H]2[C@H]3N(CC[C@H]3C1)C(=O)CCC2(C)C)C(=O)NC=4C=CC=CC4
| -8.8
| -8.9
| -8.7
| -10
| -9.9
| -8.8
| -6.1
| -7.4
| -10
| -8.6
| -9
| -8.5
| -7.6
| -9.1
| -8.2
| -8.3
| -9.5
| -8.9
| -9.6
| -10.1
| -9.3
| -7.4
| -8.9
| -9.2
| -6.6
| -9.1
| -9.4
| -8.9
| -9.1
| -7.2
| -9.4
| -8.9
| -9.4
| -9.6
| -7.7
| -9.1
| -8.2
| -8.5
| -9.7
| -9.4
| -7.4
| -8.3
| -10.2
| -10
| -9.2
| -9
| -9.5
| -9.2
| -8.8
| -8.7
| -9.9
| -9.5
| -9.8
| -9.2
| -9
| -10.5
| -8.2
| -9.2
| 0.869534
|
UUSRACGROVEGPY-HVXXBKQBNA-N
|
O1C(C=2C=3CCCCCC3N=C(N)C2C#N)=CC=C1
| -6.9
| -7.4
| -6.6
| -8.2
| -7.8
| -6.9
| -6.4
| -6.5
| -8.2
| -7.1
| -8.1
| -7.2
| -6.7
| -8.4
| -6.8
| -6.8
| -7.3
| -7.1
| -8
| -8.7
| -7
| -5.7
| -7.2
| -7.7
| -6.1
| -7.8
| -8.5
| -6.5
| -7.6
| -7.3
| -8
| -7
| -7
| -6.7
| -8
| -8.1
| -6.5
| -6.7
| -8
| -9.4
| -5.9
| -6.1
| -7.4
| -7.6
| -7.7
| -6.7
| -7.5
| -7.5
| -7.7
| -6.4
| -7.3
| -8.4
| -6.5
| -8.1
| -7.3
| -6.9
| -6.5
| -5.5
| 0.792282
|
BXYKXZGBPSRLGF-LILDFLRNNA-N
|
S1C(=C(C(=C1NC(=O)CSC2=NN3C(=CC(=NC3=N2)C)C)C(OC)=O)C)C
| -7.9
| -8
| -8.6
| -9.2
| -9.4
| -8.3
| -8.4
| -7.5
| -8.5
| -7.6
| -8
| -7.1
| -7
| -8.4
| -7.5
| -7.7
| -8.3
| -7
| -9
| -8.9
| -7.1
| -6.9
| -8
| -8.3
| -6.2
| -8.4
| -7.5
| -7.9
| -8.3
| -7.7
| -8.2
| -7.9
| -8.3
| -8.4
| -7.4
| -9.3
| -8.1
| -7.3
| -8.7
| -9.7
| -6.5
| -6.9
| -8.8
| -8.4
| -8.4
| -8.3
| -8.4
| -8.9
| -8.6
| -7.7
| -9.3
| -8.2
| -6.6
| -8.6
| -7.7
| -8.2
| -7.8
| -8.5
| 0.514591
|
HCXJNVQTLZKEPA-UHFFFAOYNA-N
|
ClC1=CC(S(=O)(=O)N2CCCC2)=C(OCC)C=C1
| -6.9
| -7.1
| -6.8
| -6.5
| -6.6
| -6.5
| -7.4
| -5.5
| -7.7
| -6.8
| -6.8
| -5.7
| -5.9
| -7
| -5.5
| -6.2
| -6.2
| -5.9
| -6.7
| -7.6
| -6.8
| -6.4
| -6.6
| -6.9
| -6.5
| -6.9
| -7
| -6.7
| -6.8
| -6.3
| -6.4
| -6.6
| -6.1
| -7.1
| -7.4
| -6.8
| -7
| -6
| -7.3
| -8.4
| -5.5
| -6
| -7.1
| -6.8
| -7.3
| -6.6
| -6.5
| -5.9
| -6.6
| -6
| -6.6
| -7.2
| -6.1
| -7.1
| -6.7
| -7.1
| -6.4
| -6.8
| 0.855556
|
GBMIWWONCWTVRT-HCKMINDGNA-N
|
ClC=1C=C(NC(=O)CN(C2C=S(O)(O)=CC2)C)C(=CC1)C#N
| -7
| -8.5
| -7.9
| -8.5
| -7.7
| -7.4
| -8.4
| -6.6
| -7.3
| -7
| -7.5
| -7.4
| -6.6
| -7.6
| -7.5
| -6.9
| -8.1
| -7.9
| -7.5
| -8.7
| -7.6
| -6.4
| -7.2
| -7.6
| -7.5
| -7.7
| -7.8
| -6.3
| -8.2
| -6.9
| -7.8
| -7.6
| -7.8
| -7.5
| -6.9
| -7
| -6.9
| -6.7
| -7.2
| -8.2
| -6.4
| -6.2
| -7.2
| -7.5
| -7.6
| -7.6
| -7.3
| -7.4
| -8.1
| -7
| -8.1
| -7.7
| -6.8
| -7.9
| -7.4
| -7.8
| -6.9
| -7.2
| 0.729485
|
XOTAUVVVGOFPMZ-JKLQHZFJNA-N
|
O=C1N(C(=O)[C@H]2[C@@H]1[C@H]3N(N=CC=C3)[C@H]2C(=O)C=4C=CC(OC(=O)C)=CC4)C=5C(OC)=CC=CC5
| -8.8
| -8.1
| -9.6
| -8.8
| -9.4
| -8.5
| -5.4
| -8.2
| -10.3
| -6.7
| -8.1
| -8.7
| -8.1
| -9.3
| -8.4
| -8
| -9.9
| -8.7
| -10.3
| -9.4
| -6.3
| -8.1
| -9.4
| -9.3
| -6.3
| -8.3
| -8.7
| -8.6
| -8.3
| -8.4
| -8.6
| -8.5
| -7
| -8.4
| -8.2
| -7.7
| -8.9
| -9
| -7.7
| -8.3
| -8
| -8.5
| -10.3
| -11.1
| -9.4
| -9.7
| -9.7
| -8.4
| -9.8
| -8.6
| -10.7
| -8
| -8.4
| -10.5
| -8.6
| -6.3
| -8.6
| -7.5
| 0.292156
|
LUBDHBVMIJITBW-UHFFFAOYNA-N
|
OC(CN1C2=C(C(=C1C)C)C=C(C=C2)C)CN3N=C(C=C3C)C
| -8.6
| -7.8
| -8.6
| -9.1
| -8.4
| -8.1
| -8.7
| -6.9
| -8.6
| -7.8
| -8.3
| -6.9
| -6.7
| -9.2
| -7.5
| -7.5
| -7.8
| -8
| -8.8
| -9.6
| -8.9
| -6.6
| -8
| -8.5
| -8.2
| -8.3
| -8.4
| -7.3
| -8.8
| -8.3
| -9
| -7.7
| -7.6
| -7.6
| -9
| -8.5
| -7.4
| -7.8
| -9.2
| -10.3
| -6.6
| -7
| -9
| -8.3
| -8.4
| -8.4
| -8.7
| -8.6
| -8.9
| -8.7
| -8.2
| -8.8
| -7.4
| -8.5
| -7.6
| -8.5
| -8.4
| -8.8
| 0.801822
|
KRJLKWLFQOXWBR-UHFFFAOYNA-N
|
S(CC=1N=C2N(C(=CC=C2)C)C1)C=3N(C4=CC=CC=C4)C=NN3
| -9.4
| -9.5
| -8.6
| -9.4
| -9.4
| -8.4
| -9
| -7.3
| -9.1
| -9
| -7.9
| -7.1
| -6.4
| -8.8
| -8.4
| -7.5
| -8.1
| -8.3
| -8.9
| -9.9
| -9.7
| -7.2
| -7.7
| -8.4
| -8.3
| -8.1
| -8.8
| -8.5
| -8.2
| -8.8
| -8.2
| -7.2
| -8.9
| -8.7
| -8.4
| -9.4
| -8.9
| -8
| -8.6
| -10.3
| -7.2
| -7.7
| -9.6
| -9.6
| -9.1
| -8.6
| -8.5
| -8.7
| -9.2
| -8.3
| -9.1
| -8.9
| -7.9
| -8.9
| -7.6
| -9.6
| -7.7
| -9.4
| 0.53968
|
GRBGXWROSPOXKD-UHFFFAOYNA-N
|
S(C=1N(CC(=O)N2CCCCC2)C=3C(N1)=CC=CC3)CCOC4=CC=C(CC)C=C4
| -9.3
| -7.7
| -8.8
| -9.9
| -9.8
| -7.1
| -5.9
| -7.6
| -9.3
| -9.3
| -6.8
| -8.2
| -7.6
| -9
| -8
| -7.5
| -8.3
| -8.5
| -9.9
| -9.9
| -7.4
| -7.5
| -7.9
| -9.4
| -8.9
| -8.2
| -7.8
| -9.1
| -8.4
| -7.4
| -7.9
| -8.4
| -9.3
| -9.3
| -9.6
| -8.8
| -7.8
| -7.4
| -9.1
| -10.3
| -6.7
| -7.7
| -9
| -10
| -9.3
| -9.3
| -9.5
| -9.1
| -9.4
| -9.5
| -8.8
| -8.9
| -7.4
| -9.1
| -8.1
| -8
| -8.9
| -9
| 0.386324
|
BWFNMEVYLTWLDQ-UHFFFAOYNA-N
|
S1C(C(=O)N2CCN(CC2)C=3C(OC)=CC=CC3)=CC4=C1N(N=C4C)C5=CC=CC=C5
| -9.3
| -9.4
| -9.9
| -10.6
| -10.8
| -8.8
| -7.3
| -8.3
| -9.7
| -7.9
| -8.9
| -9.8
| -8.6
| -8.8
| -8.8
| -9.1
| -9.4
| -9.2
| -10.3
| -10.6
| -6.3
| -8.2
| -9.8
| -10.6
| -6.8
| -9.3
| -9.2
| -9.6
| -10.5
| -8.6
| -8.5
| -9.1
| -9
| -9.5
| -7.8
| -8.4
| -8.9
| -8.6
| -10.2
| -11
| -8.8
| -8.4
| -11
| -10.6
| -6.6
| -9.5
| -10.2
| -10.3
| -10.2
| -9.7
| -10.8
| -9
| -8.3
| -9.7
| -9
| -8
| -8.5
| -10.1
| 0.480659
|
CXEJTNGHOFNZBC-PKRZOPRNNA-N
|
O(C(=O)C1=C(N(C(=C1)C)C2=CC=CC=C2)C)CC(=O)N(C3C(N(CC4=CC=CC=C4)C(=O)NC3=O)=N)C
| -10.9
| -9.2
| -9.6
| -10.2
| -10.7
| -9.6
| -5.5
| -8.9
| -10.4
| -8.6
| -9.1
| -8.9
| -7.9
| -9.3
| -8
| -9.2
| -11.7
| -9.8
| -10.2
| -9.4
| -6.7
| -8.5
| -10
| -10.9
| -6.2
| -9.5
| -9.8
| -9.2
| -9.1
| -8.7
| -8.5
| -8.6
| -10
| -9.9
| -8.7
| -10
| -8.5
| -8.8
| -10
| -10.9
| -7.9
| -7.6
| -10
| -10.3
| -7.5
| -9.4
| -9.8
| -9.9
| -9.1
| -9
| -10.5
| -9.2
| -8.6
| -9.5
| -8.4
| -10.1
| -8.8
| -8.6
| 0.481912
|
GBOHJUQDELAZTL-UHFFFAOYNA-N
|
O=C1N(C(N(C2=C1C=CC=C2)C)C3=CC=C(N(C)C)C=C3)C
| -7.8
| -9.5
| -7.8
| -9.5
| -9
| -8.8
| -7.1
| -6.5
| -8.9
| -7.2
| -7.6
| -7.7
| -6.8
| -7.5
| -8.7
| -7.4
| -8.2
| -7.9
| -8.8
| -9.4
| -8.8
| -6.7
| -8.1
| -7.7
| -8.1
| -8.3
| -8.4
| -7.5
| -9.3
| -7.2
| -9.2
| -8.1
| -8
| -8.3
| -8.7
| -8.9
| -7.7
| -7.4
| -8.6
| -8.4
| -6.9
| -7.4
| -8.6
| -8.8
| -8.4
| -8.4
| -9.2
| -8.1
| -8.3
| -7.1
| -8.7
| -7.9
| -8.4
| -9.3
| -7.9
| -8.6
| -7.2
| -7.1
| 0.851992
|
CRIKHSTYDBVSEF-MPIMZMORNA-N
|
OC=1N(C(CC(C)C)C(=O)NC=2C(=CC=C(C2)C)C)C=C3C1C=CC=C3
| -10
| -8.5
| -8.2
| -9.4
| -9.4
| -8.6
| -5.7
| -7.4
| -9.7
| -8.7
| -8.4
| -7.6
| -7.6
| -9.3
| -8.4
| -8.4
| -8.8
| -8.9
| -9.3
| -10
| -8.9
| -7.1
| -8.8
| -8.9
| -6.2
| -8.9
| -9.4
| -7.7
| -9.8
| -8.5
| -8.8
| -8.2
| -8.6
| -9.3
| -9.9
| -8.8
| -8
| -8.9
| -9.4
| -11
| -7
| -8.3
| -9.9
| -10.3
| -9.6
| -9.4
| -9.6
| -9.3
| -8.7
| -8.7
| -9.6
| -9
| -7.9
| -9
| -8.1
| -9.6
| -8.8
| -8
| 0.665176
|
BIVBJZIVLUPCNZ-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCOCC1)C=2C=C(S(=O)(=O)NCCC3=CC=CC=C3)C=CC2
| -7.8
| -9.2
| -8.9
| -9.7
| -9.9
| -7.7
| -8.3
| -7.7
| -9.3
| -8.4
| -8.6
| -8.5
| -7.7
| -10
| -8.7
| -8
| -7.8
| -9.3
| -8.8
| -10.5
| -8.4
| -7.7
| -8.4
| -7.8
| -8.3
| -8.5
| -8.6
| -7.6
| -9.3
| -7.8
| -8.4
| -8.1
| -9.2
| -8.7
| -9.7
| -9.6
| -8.4
| -8.3
| -9.1
| -10.4
| -7.6
| -7.1
| -8.7
| -9.1
| -9.4
| -8.3
| -9.5
| -8.8
| -9.2
| -9.8
| -8.5
| -8
| -7.1
| -9
| -7.9
| -9.7
| -8.2
| -9.1
| 0.741126
|
PRIPMTMTFLHHHB-UHFFFAOYNA-N
|
FC(F)(F)C1=C(C(=O)N=C2N(C(=O)N(C(=O)C2)C)C)C=CC=C1
| -8.7
| -8.8
| -7.8
| -9.4
| -9.5
| -8.6
| -6.8
| -7.2
| -8.8
| -7.8
| -8.8
| -8.6
| -7.8
| -8.6
| -8.1
| -8.6
| -8.5
| -8.4
| -9.6
| -9.7
| -9.3
| -7
| -8.5
| -8.9
| -8.6
| -9.2
| -9.4
| -9
| -9.7
| -8.1
| -8.6
| -8.2
| -8.6
| -8.4
| -9.7
| -8.3
| -7.4
| -8.1
| -8.9
| -9.3
| -7.2
| -7.5
| -9.5
| -9
| -9.4
| -8.3
| -8.2
| -9
| -8.1
| -7.9
| -9.1
| -8.8
| -7.8
| -8.8
| -8.2
| -9.6
| -8
| -9.6
| 0.793485
|
UHFXMXLLUVERNW-UHFFFAOYNA-N
|
BrC1=CC=2C3N(CCC2C=C1)C(=O)CN(C(=O)C3)CCCN(C)C
| -7.2
| -8.9
| -7.4
| -7.8
| -7.9
| -7.7
| -5.2
| -6.8
| -8.4
| -7
| -7.2
| -6.8
| -6.2
| -7.9
| -6.4
| -8
| -7.7
| -7
| -8.4
| -9
| -8.1
| -6.1
| -7.9
| -8.1
| -6.6
| -7.2
| -7
| -6.4
| -7.4
| -6.8
| -7.6
| -7.6
| -7.9
| -7.7
| -7.2
| -8.6
| -6.6
| -7.7
| -7.9
| -7.7
| -6.3
| -7
| -8.2
| -8.3
| -8.3
| -7.8
| -7.7
| -7.9
| -8.5
| -7.2
| -8.7
| -6.3
| -7.3
| -7.6
| -7.6
| -8.8
| -7.6
| -7.8
| 0.785545
|
VJZQRAVHGQQDRY-LQFNOIFHNA-N
|
S(C=1N2C(=NC=3C2=CC=CC3)C4=C(N1)C=CC=C4)CC(=O)NC5=CC=C(OC)C=C5
| -10.4
| -8.4
| -9.7
| -10.9
| -10.7
| -10.2
| -8.9
| -8.1
| -9.4
| -9.7
| -9.2
| -8.4
| -8.3
| -10.9
| -8.8
| -8.5
| -10
| -8.6
| -11.1
| -11.6
| -7.3
| -8.5
| -8.6
| -9.6
| -7.1
| -9.8
| -10.1
| -9.5
| -9.8
| -9.7
| -9.3
| -8.5
| -8.5
| -10.2
| -8.4
| -10.8
| -9.4
| -8.8
| -9.7
| -12.3
| -7.8
| -7.9
| -10.7
| -10.1
| -9.4
| -9.2
| -10.6
| -9.3
| -10.4
| -8.7
| -10.6
| -10.1
| -9
| -10.2
| -9
| -7
| -8.7
| -8.4
| 0.331249
|
PIQJPYZKGFJBFT-LELJVTLKNA-N
|
FC(F)(F)C=1C=C(CN2CC(CCC2)CNC(=O)CC3=CC=C(OC)C=C3)C=CC1
| -10.1
| -9.6
| -10.1
| -10.9
| -10.8
| -8.9
| -7.7
| -7.7
| -10.5
| -9.2
| -9.2
| -9.3
| -7.5
| -9.9
| -8.5
| -8.7
| -8.6
| -9.2
| -10.1
| -10.1
| -7.5
| -8.1
| -9.2
| -9.4
| -7.6
| -8.9
| -9.2
| -9.1
| -9.6
| -9.3
| -9
| -8.8
| -9.8
| -9.6
| -8.4
| -9.6
| -9.1
| -8.8
| -9.2
| -11.5
| -8.3
| -8.3
| -10.2
| -10.1
| -10.1
| -8.1
| -10
| -10.6
| -9.4
| -9.6
| -9.3
| -9.1
| -8.8
| -9.5
| -8.6
| -11
| -9.6
| -10.6
| 0.726906
|
KCJFAUNSUUWTQL-XBXBPLPCNA-N
|
O=C(NCC1=NC=CC=C1)C(NC(=O)C2=CC=C(C(C)(C)C)C=C2)C(C)C
| -9.7
| -8.8
| -8.9
| -9.7
| -9.7
| -8.2
| -10
| -7.2
| -8.9
| -8.4
| -7.8
| -8.2
| -6.9
| -9.5
| -7.8
| -7.9
| -9.5
| -8.8
| -9
| -9.7
| -6
| -7.8
| -8.2
| -9
| -6.6
| -8.2
| -8.2
| -7.6
| -8.3
| -8.2
| -8
| -8
| -8.8
| -9
| -10
| -9.5
| -9.2
| -8.2
| -9.6
| -10.9
| -6.7
| -7.9
| -9.1
| -9.4
| -9.1
| -8.3
| -9.3
| -8.8
| -10
| -8
| -9.2
| -8.6
| -7.7
| -8.4
| -8.8
| -9.8
| -8.3
| -9.7
| 0.821393
|
CUOSTQQEYFMLTF-YHMJCDSINA-N
|
S1C(NC(=O)C=2N=C3N(C2)C=CC(=C3)C)=NN=C1C
| -8.2
| -9
| -8.7
| -8.8
| -8.5
| -7.9
| -9
| -7.1
| -7.8
| -6.7
| -7.3
| -8.1
| -7.6
| -8.2
| -8.4
| -7.7
| -7.8
| -8.6
| -8.6
| -9.5
| -8.5
| -6.9
| -7.8
| -8
| -6.9
| -7.9
| -8.7
| -6.8
| -8.5
| -7
| -7.9
| -7.6
| -8.3
| -9.6
| -7.1
| -8.1
| -8.9
| -7.1
| -8
| -8.6
| -6.8
| -7.5
| -8.5
| -8.1
| -8
| -7.7
| -8.7
| -8.5
| -8.2
| -8.4
| -8
| -8.1
| -7.2
| -8.5
| -7.6
| -8.3
| -7.7
| -8.1
| 0.775341
|
OMPATJVURHLQPW-YAQRNVERNA-N
|
S1C=2C(N(CCC(=O)NC=3SCCN3)C1=O)=CC=CC2
| -7.4
| -8.6
| -9
| -8.7
| -8.4
| -7.5
| -9
| -6.5
| -7.5
| -7.9
| -7.1
| -7.1
| -7.1
| -8.7
| -7.3
| -7.1
| -7.1
| -7.2
| -8.1
| -8.5
| -8
| -7.3
| -7.5
| -7.8
| -7.6
| -7.5
| -8
| -7.3
| -8.1
| -7.2
| -8
| -7
| -7.5
| -8.2
| -8
| -7.5
| -7.4
| -7
| -7.7
| -8.9
| -6.3
| -7.1
| -8
| -7.5
| -7.6
| -7.4
| -8.4
| -8.2
| -8.1
| -7.3
| -8.2
| -8.1
| -6.8
| -7.8
| -7.6
| -8.2
| -7.3
| -8.4
| 0.938006
|
HBTSWZZGMMNIAL-UHFFFAOYNA-N
|
O=C1N(C(=O)N(C(=O)C1C=NC=2C=CC(=CC2)C)C)C
| -7.7
| -8.7
| -7.8
| -8.8
| -8.9
| -7.7
| -8.3
| -6.6
| -8
| -6.8
| -7.9
| -8.9
| -7.2
| -9.2
| -8.5
| -7.2
| -7.6
| -7.8
| -8.4
| -9
| -8.1
| -6.9
| -7.4
| -7.7
| -7.2
| -7.7
| -8.5
| -7
| -8.5
| -7
| -8.1
| -7.5
| -7.4
| -8.6
| -7.7
| -7.9
| -7.1
| -6.9
| -8
| -10.1
| -6.7
| -7.4
| -8
| -7.7
| -7.7
| -7.5
| -9
| -8.1
| -8.1
| -7.4
| -8.6
| -7.9
| -7.9
| -8.3
| -6.9
| -8.6
| -7.3
| -8.4
| 0.6032
|
PNVYQNXUXIDRLY-LNNLXFCONA-N
|
BrC1=CC=C(S(=O)(=O)N(CC2=CC=CC=C2)CC(=O)NC3=C(CC)C=CC=C3)C=C1
| -9.9
| -8.4
| -8.6
| -9.1
| -9
| -7.7
| -5.7
| -7.5
| -9
| -8.5
| -8.3
| -7.5
| -7.7
| -9.1
| -6.3
| -8.9
| -8.2
| -8.4
| -9.2
| -10.1
| -7.7
| -7.2
| -8.2
| -8.5
| -6.1
| -8.6
| -9.1
| -7.3
| -9.2
| -9.4
| -8.4
| -8.1
| -8.1
| -8.6
| -9.3
| -9.3
| -7.5
| -9
| -9.2
| -10.1
| -7.3
| -8.4
| -9.6
| -10.6
| -9.7
| -9.7
| -8.7
| -9
| -8.5
| -8.1
| -9.5
| -9
| -7.2
| -9.3
| -8.5
| -9.5
| -8.8
| -7.8
| 0.494651
|
OBJVJSFNHGRGKK-XBTAAFKLNA-N
|
S(=O)(=O)(NCC(=O)NCC(=O)NCC1=CC=C(OC)C=C1)C2=CC(=C(C=C2)C)C
| -8.7
| -8
| -8.8
| -9.7
| -9.9
| -9.1
| -8
| -6.2
| -9.7
| -7.8
| -8.3
| -8.3
| -6.3
| -9.4
| -8.6
| -8.7
| -7.7
| -9.2
| -8.9
| -9.6
| -7.1
| -7.8
| -9.1
| -9.7
| -8.1
| -8.5
| -8.1
| -8.5
| -8.1
| -7.2
| -8.2
| -7.4
| -10.4
| -9.3
| -8.6
| -9.5
| -8.3
| -7.7
| -8.7
| -11.1
| -7.1
| -7.8
| -9.3
| -9.8
| -8.9
| -8
| -8.8
| -9.3
| -9
| -9
| -8
| -8.9
| -7.1
| -9.2
| -7.9
| -9.1
| -7.2
| -9.8
| 0.561681
|
YUPKVDHWQZSSBM-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCCCC1)C=2OC(=CC2)C(OC)=O
| -7.5
| -8.1
| -7.3
| -7.1
| -7.7
| -6.8
| -6.8
| -6.5
| -8
| -6.8
| -6.6
| -7.5
| -6.7
| -7.1
| -6.9
| -6.9
| -6.6
| -6.6
| -7.3
| -8.2
| -6.9
| -6
| -6.5
| -6.9
| -7.5
| -6.5
| -7.1
| -7.4
| -6.8
| -6.8
| -6.9
| -6.8
| -7.3
| -7.1
| -7.9
| -7.1
| -7.3
| -6.4
| -7
| -8.4
| -5.7
| -6.7
| -7.1
| -7.4
| -7.5
| -7.2
| -7.3
| -7.2
| -7.4
| -7.1
| -7.5
| -7.1
| -6.6
| -7.2
| -6.9
| -7.8
| -6.7
| -6.9
| 0.774317
|
NZGHRDSROOOMCN-YHMJCDSINA-N
|
S(=O)(=O)(N1CCN(CC1)CC(=O)NC2CCCCC2)C
| -7.2
| -7.7
| -7.8
| -7.8
| -7.8
| -6.6
| -7.6
| -7.1
| -7.4
| -6.2
| -6.5
| -6.9
| -6.2
| -6.6
| -6.6
| -7.1
| -7.4
| -8.4
| -7.4
| -8.7
| -7.4
| -6.4
| -7.5
| -7.8
| -6.6
| -7.2
| -7.5
| -6.7
| -7.8
| -6.8
| -7.2
| -6.5
| -7.2
| -7.8
| -7.9
| -7.5
| -7.4
| -6.5
| -7.5
| -8
| -6.2
| -6.8
| -7.3
| -7.7
| -7.6
| -6.9
| -7.4
| -7.8
| -8.1
| -7.1
| -7.6
| -7.3
| -6.9
| -7.6
| -6.2
| -8.1
| -7
| -7.7
| 0.794324
|
ZHUXGTPIXRDTJO-UHFFFAOYNA-N
|
BrC1=CC=C(N2C(=O)CC(N3CCOCC3)=NC2=O)C=C1
| -7
| -9.1
| -7.9
| -8.3
| -8.8
| -8.4
| -9.6
| -6.6
| -7.3
| -6.5
| -7.5
| -8
| -7.6
| -8.2
| -9
| -7.7
| -7.9
| -7.3
| -8.3
| -8.9
| -7.3
| -6.2
| -8.4
| -7.9
| -5.8
| -8
| -8.8
| -7.2
| -8.2
| -7.7
| -8.1
| -7.6
| -8.3
| -9.2
| -6.9
| -7.8
| -6.9
| -6.9
| -8.3
| -7.3
| -6.4
| -7.9
| -7.5
| -8.1
| -8.4
| -8
| -9.2
| -7.9
| -8.8
| -7.3
| -8.9
| -7.9
| -7.6
| -8.9
| -7
| -9.4
| -7.2
| -7.5
| 0.77611
|
ZNRFTUGFUAAFSR-PKSOQXRJNA-N
|
S(C=1N(C=2C(N1)=CC=CC2)CC(=O)O)CCOC=3C(F)=CC=CC3
| -8.2
| -8.3
| -8.7
| -8.5
| -8.8
| -7.7
| -8.3
| -6.6
| -8.4
| -7.7
| -7.4
| -7.1
| -7.1
| -8.6
| -7.3
| -7.2
| -7.2
| -8.5
| -8.5
| -8.8
| -8.4
| -6.4
| -7.3
| -8
| -7.7
| -7.3
| -8.2
| -7.5
| -8.5
| -7.8
| -7.5
| -7.2
| -8.2
| -8.2
| -8.5
| -8.3
| -8.1
| -7.5
| -8.1
| -9.3
| -6.6
| -7
| -7.4
| -8.7
| -8.2
| -7.9
| -8.2
| -8.1
| -8.4
| -7.9
| -7.3
| -7.7
| -6.6
| -8
| -7.2
| -8.8
| -7.8
| -7.7
| 0.524429
|
CXZXCGNXJUJTER-UHKSSXMNNA-N
|
BrC=1C=C(C(=O)N/N=C(/C2C3CC(C2)CC3)\C)C=CC1
| -8.5
| -9.9
| -8.3
| -8.9
| -9.1
| -7.3
| -9.9
| -6.9
| -8.3
| -7.8
| -7.6
| -9
| -7.4
| -9.3
| -7.5
| -7.7
| -8.3
| -8.7
| -8.5
| -10
| -8.5
| -7.4
| -7.7
| -7.8
| -8
| -7.8
| -9.3
| -8
| -8.6
| -7.9
| -7.9
| -8
| -8.7
| -9.1
| -7.4
| -8.5
| -7.5
| -7.6
| -8.5
| -8.7
| -7.3
| -7.8
| -8.4
| -8.6
| -8.7
| -7.6
| -8.9
| -8.7
| -9
| -7.4
| -8.9
| -8
| -8
| -8.6
| -7.8
| -9.6
| -7.6
| -9
| 0.658525
|
CCOIPBDNQYVLJD-PJQSKVNONA-N
|
O(C=1C(CNC(=O)COC(=O)CNC(=O)C=2C=CC(C3=CC=CC=C3)=CC2)=CC=CC1)C
| -9.2
| -9.4
| -9
| -9.7
| -10.6
| -9.4
| -7.4
| -6.7
| -9.6
| -8.4
| -8.8
| -9.8
| -7.1
| -9.2
| -9.1
| -8.1
| -8.7
| -9.1
| -9.5
| -10.2
| -6.1
| -8.3
| -8
| -10.5
| -8.9
| -8.5
| -9.1
| -8.3
| -8.9
| -8
| -8.7
| -7.9
| -9.7
| -10.1
| -9.7
| -9.7
| -9.2
| -7.9
| -10.2
| -10.9
| -6
| -8.2
| -8.9
| -8.5
| -9.4
| -9.4
| -11
| -7.4
| -9.5
| -9
| -8.5
| -9.9
| -7.4
| -8.8
| -8.8
| -9.8
| -9
| -9.9
| 0.50731
|
JKVZOAYYSSAHOQ-UHFFFAOYNA-N
|
OCCC1N(CCN(C1)CC=2N(C=CC2)C=3N=CC=CN3)CCC4=CC=CC=C4
| -9.1
| -8.6
| -8.4
| -9.4
| -9.4
| -7.9
| -6.9
| -7.3
| -8.6
| -8.3
| -8.5
| -8.3
| -7.2
| -9.1
| -8.2
| -8.1
| -9.3
| -8.8
| -9.4
| -10.8
| -8
| -7.4
| -8.8
| -9.1
| -6.2
| -8.6
| -8.8
| -8.3
| -9.4
| -7.9
| -8.1
| -7.5
| -8.3
| -8.3
| -7.3
| -8.3
| -8.5
| -7.5
| -8.6
| -9.6
| -7.7
| -7.4
| -9.1
| -9.1
| -8.7
| -8.4
| -10.3
| -9
| -8.9
| -8.9
| -9.2
| -8.1
| -8.2
| -8.5
| -7.4
| -9.7
| -9.2
| -7.4
| 0.638959
|
KOKQUZPTNPMUNT-UHFFFAOYNA-N
|
BrC=1C=C(C2=NOC(=C2)C(O)O)C=CC1
| -6.9
| -8
| -7.7
| -7.9
| -7.5
| -7
| -8.1
| -6.9
| -8
| -6.9
| -7
| -7.5
| -6.8
| -8.1
| -7.5
| -6.8
| -7.4
| -7.8
| -7.2
| -8.8
| -7.4
| -7.1
| -6.4
| -7.3
| -7.2
| -7
| -8.1
| -6.9
| -7.4
| -6.9
| -7.1
| -6.7
| -7.5
| -8.4
| -8.2
| -6.8
| -7.5
| -7.6
| -7.8
| -9
| -6.2
| -6.7
| -7
| -7
| -7.7
| -6.7
| -7.7
| -6.7
| -7.8
| -7.2
| -8.1
| -7.3
| -6.8
| -7.5
| -7.1
| -8.2
| -6.8
| -7.3
| 0.81981
|
AHPJGUKKTNKKDB-UHFFFAOYNA-N
|
ClC1=CC=C(OCCN(C(=O)C2=CC(S(=O)(=O)N3CCCC3)=C(OC)C=C2)C)C=C1
| -8.9
| -8.6
| -8.5
| -9.6
| -9.3
| -7.8
| -6.9
| -7.1
| -8.5
| -7.6
| -8
| -8.6
| -6.6
| -9.8
| -7.8
| -7.6
| -8.7
| -8.8
| -8.6
| -9.2
| -6.8
| -7.4
| -8
| -9
| -8.4
| -7.8
| -6.8
| -8.1
| -8.7
| -7.1
| -8.3
| -7.6
| -7.9
| -8.6
| -8.8
| -8.2
| -7.9
| -8
| -8.6
| -9.3
| -7.4
| -7.4
| -8.9
| -8.2
| -9.4
| -8.1
| -9.2
| -9.2
| -9.2
| -8.1
| -8.3
| -8
| -8.1
| -8.7
| -7.1
| -9.5
| -7.7
| -8.7
| 0.613929
|
SOSBWZAGKUKJHK-LQFNOIFHNA-N
|
ClC1=CC=C(C(N2CCCCC2)CNC(=O)COC3=CC=C(OC)C=C3)C=C1
| -9.5
| -7.8
| -8.4
| -9.2
| -9.5
| -7.8
| -7.5
| -6.7
| -9.3
| -7.9
| -8.1
| -7.5
| -6.7
| -8.7
| -8
| -7.2
| -8.3
| -8.1
| -9.4
| -9.3
| -7.1
| -7.8
| -8.1
| -8.8
| -7.4
| -8.4
| -8.8
| -8.7
| -9.1
| -8.1
| -8.2
| -7.7
| -8.6
| -8.8
| -8.7
| -8.4
| -8
| -7.6
| -8.9
| -10.6
| -6.7
| -7.6
| -8.9
| -9.3
| -9.2
| -8.3
| -9.2
| -9
| -8.5
| -8.5
| -8.7
| -9.1
| -8.1
| -9
| -7.7
| -9.7
| -7.7
| -8.3
| 0.722664
|
SAYXGXFHYRLPOL-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCN(CC1)C(=O)C=2C(=NN(C2)C3=CC=CC=C3)C4=CC=CN=C4)C=5C(F)=CC=CC5
| -9.1
| -9.7
| -9.5
| -9.7
| -10.1
| -10.2
| -3.5
| -8.8
| -10.5
| -8.2
| -8.6
| -9.2
| -8.8
| -10
| -8.9
| -9.2
| -10.5
| -8.7
| -11.1
| -12
| -7
| -9.4
| -10
| -10.5
| -7.4
| -9
| -9.1
| -8.4
| -9.9
| -9.7
| -10.2
| -9.2
| -8.2
| -10.3
| -8.9
| -9.8
| -9.3
| -9.6
| -10.6
| -10.5
| -8.7
| -9.3
| -10.8
| -11.5
| -11.6
| -10.6
| -10.9
| -9.2
| -10.9
| -11
| -10.9
| -10.1
| -9.7
| -9.6
| -8.7
| -9.8
| -10
| -8.4
| 0.427839
|
ISECDCWBPMVGJG-YAQRNVERNA-N
|
O1C(CC(C1=O)C(=O)NC=2C=CC=CC2)C(C)C
| -7.8
| -8.8
| -7.9
| -8.1
| -8.3
| -7.3
| -8.3
| -6.2
| -8.1
| -7.4
| -6.9
| -8.4
| -6.7
| -7.7
| -7.6
| -7
| -7.8
| -8.5
| -7.6
| -8.9
| -8.2
| -7.5
| -6.9
| -6.9
| -7.8
| -7.1
| -8.1
| -7.4
| -8
| -7
| -7.4
| -7.4
| -7.7
| -8.9
| -8.7
| -7.5
| -7.8
| -6.9
| -7.6
| -9.2
| -6.2
| -7.2
| -7.9
| -8
| -7.8
| -7.8
| -8.3
| -7.8
| -7.6
| -7.2
| -7.6
| -7.5
| -7.2
| -7.5
| -7.9
| -8.4
| -7.3
| -8.4
| 0.657824
|
JSCVHYBJWHGSCM-QWOVJGMINA-N
|
O=C(NC(C)C1=C(OC)C=CC(OC)=C1)C23CC4CC(C2)CC(C3)C4
| -8.9
| -8
| -9.5
| -9
| -8.6
| -7.5
| -7.6
| -7.2
| -9.4
| -6.9
| -7.7
| -7.2
| -7.2
| -8
| -6.2
| -7.6
| -8.5
| -8.3
| -8.6
| -9.3
| -7.5
| -7.3
| -7.6
| -8.4
| -8.2
| -7.7
| -7.9
| -6.3
| -8.7
| -7.2
| -8.2
| -7.9
| -7.3
| -7.2
| -7.7
| -7.5
| -8.5
| -7.8
| -9.1
| -8.6
| -6.6
| -6.8
| -8.9
| -9.4
| -9
| -7.5
| -8.6
| -8.1
| -8.3
| -7.7
| -8.7
| -7.2
| -7.2
| -8.6
| -7.7
| -9.8
| -7.5
| -7.3
| 0.875533
|
OYLWGFUHAZIBDA-UHFFFAOYNA-N
|
O1N(C(C=2C1=C(O)N(C2O)CC3=CC=CC=C3)C4=C(OC)C(OC)=C(OC)C=C4)C5=CC=CC=C5
| -8.3
| -8.6
| -8.2
| -9.9
| -8.6
| -8.6
| -4.7
| -7.8
| -8.7
| -7.7
| -7.6
| -7.9
| -7.5
| -8.5
| -8.3
| -7.8
| -9.1
| -8.4
| -9.4
| -10.5
| -5.5
| -7.1
| -9.1
| -8.7
| -6.2
| -8.3
| -7.9
| -8.1
| -5.8
| -8.5
| -7.9
| -8.2
| -7.2
| -9.1
| -8
| -6.9
| -8
| -7.5
| -8.3
| -8.5
| -7.5
| -7.8
| -8
| -10
| -8.3
| -8.9
| -7.9
| -8.5
| -10
| -8.6
| -8.9
| -8.4
| -7.7
| -8.1
| -8.4
| -5.6
| -8.4
| -6.7
| 0.394999
|
OPBXWLLTXHHLQN-PKSOQXRJNA-N
|
S(=O)(=O)(N(CC(=O)NCC1=CC(OC)=C(OC)C=C1)C)C2=CC=3OCCOC3C=C2
| -7.4
| -8.9
| -9.3
| -8.8
| -9.5
| -8.1
| -6.3
| -7.7
| -9.1
| -7.9
| -7.2
| -7.5
| -6.8
| -7.9
| -7.3
| -7.3
| -8.1
| -8.2
| -9.3
| -9.1
| -7.2
| -7.6
| -8.4
| -9.2
| -7.7
| -7.8
| -8.2
| -8.5
| -7.9
| -8.1
| -8.5
| -7.1
| -9
| -8.5
| -7.7
| -8.5
| -8.5
| -8.1
| -8.8
| -10.6
| -7.4
| -8.1
| -9.2
| -7.6
| -9.2
| -8.1
| -7.9
| -9.9
| -8.1
| -8.5
| -9.1
| -8.1
| -7
| -8
| -7.4
| -9.3
| -8
| -8.7
| 0.667356
|
XFBCIEYRNJOSFS-LILDFLRNNA-N
|
FC1=CC(C(=O)N2CCC(CCC2)C(=O)NCC)=CC(F)=C1
| -8
| -7.4
| -8
| -8.6
| -8.5
| -8
| -6.5
| -6.9
| -9.2
| -7.9
| -7.5
| -7.7
| -7.2
| -7.9
| -7.5
| -8.3
| -8.1
| -8
| -8.2
| -8.7
| -8.9
| -6.4
| -8.2
| -8.3
| -6.9
| -8.3
| -9.2
| -7.1
| -8.1
| -7.7
| -8.4
| -7.8
| -8.6
| -7.6
| -8.7
| -8
| -7.3
| -7.8
| -8.9
| -10.4
| -6.7
| -7.8
| -8.5
| -8.8
| -9.2
| -8.1
| -7.8
| -8
| -8.2
| -8.1
| -8.8
| -7.8
| -7.6
| -8.6
| -7.8
| -8.8
| -7.7
| -7.7
| 0.931425
|
MHPPNUAICBVLAQ-UHFFFAOYNA-N
|
O(C1=NC=NC=2N(CCCN(CCC3=NC=CC=C3)C)C=NC21)C
| -7.5
| -7.9
| -8
| -7.6
| -8.7
| -6.9
| -8.8
| -6.8
| -7.4
| -7.2
| -7
| -7.7
| -6.1
| -7.4
| -6.9
| -6.6
| -7.7
| -7.5
| -8.2
| -8.4
| -7.6
| -7
| -7.3
| -7.7
| -6.7
| -6.9
| -7.4
| -6.9
| -7.5
| -7.2
| -7.2
| -6.5
| -7.5
| -7.8
| -8.1
| -7.7
| -7.7
| -6.6
| -7.3
| -8.6
| -6.3
| -6.2
| -7.6
| -7.7
| -8
| -7.4
| -8.1
| -7.8
| -8
| -7.3
| -7.7
| -7.2
| -6.6
| -7.5
| -6.7
| -8.6
| -7.3
| -7.7
| 0.628545
|
UDYLKQABBIPFJT-MPIMZMORNA-N
|
S1N=C(N=C1NC(=O)C2=CC(OC)=CC(OC)=C2)C=3N=NN(C3C)C4=CC=C(C=C4)C
| -9.2
| -10.1
| -9.8
| -10.4
| -10.5
| -9.7
| -5.1
| -8.1
| -8.8
| -8.4
| -8.6
| -9.4
| -8.6
| -8.7
| -9.1
| -9.1
| -8.7
| -9.6
| -10
| -10.1
| -7.4
| -9.1
| -9.4
| -9.9
| -7.1
| -9.4
| -9.5
| -8.6
| -6.1
| -8.1
| -8.6
| -8.5
| -9.4
| -10.7
| -8.9
| -8.8
| -8.4
| -9.3
| -9.4
| -10.4
| -7.7
| -9.1
| -10.1
| -10.2
| -7.4
| -9.2
| -10.6
| -10
| -9
| -8.3
| -9.2
| -9.1
| -8.2
| -9.8
| -9.2
| -8.8
| -8.5
| -9.9
| 0.49166
|
BJVRLKKUBBLIPO-DVIAZDKANA-N
|
FC=1C=C(N(CC(=O)NC2CCCC2)C(=O)CCC(=O)NC3=NOC(=C3)C)C=CC1
| -9.8
| -8.9
| -9.4
| -10
| -10.1
| -9.2
| -6.7
| -8.1
| -8.8
| -9.1
| -8
| -8
| -7.6
| -8.9
| -8.6
| -8.2
| -9.8
| -8.2
| -9.9
| -10.4
| -7.1
| -7.7
| -8.1
| -9.1
| -6.3
| -9.1
| -8.9
| -9.2
| -8.9
| -8.4
| -8.6
| -8
| -8.5
| -10.1
| -9.5
| -9.5
| -9.1
| -8.1
| -9
| -10.9
| -7
| -8.3
| -10.3
| -9.8
| -10
| -9.1
| -9.5
| -8.6
| -9.5
| -9.2
| -10.2
| -8.7
| -9.2
| -8.4
| -7.9
| -9.7
| -8.8
| -8.5
| 0.688516
|
LESIZLZRHLHDEH-OXQOHEQNNA-N
|
S(C1=C(OC)C=C([C@H]2N[C@@](C=3C2=C(O)N(C3O)C)(C)C(OC)=O)C=C1)CCC
| -7.7
| -8.1
| -7.5
| -7.4
| -8.2
| -6.6
| -5.3
| -6.9
| -7.4
| -7
| -6.8
| -6.4
| -6.3
| -8.6
| -6.5
| -6.5
| -7.7
| -6.9
| -8
| -8.5
| -5.9
| -5.8
| -7
| -7.8
| -6
| -7.4
| -7.4
| -6.5
| -8
| -6.4
| -7.9
| -6.9
| -6.3
| -7.3
| -6.2
| -6.9
| -7
| -6.2
| -6.8
| -7.6
| -6.2
| -6.3
| -7.5
| -7.4
| -7
| -7.4
| -8.1
| -7.2
| -7.5
| -7.6
| -7.8
| -7.1
| -6.7
| -7.5
| -7.4
| -8.2
| -7.7
| -6
| 0.501501
|
JEZWHQVATBZVEZ-UHFFFAOYNA-N
|
N12C(NC=3C=CC(=CC3)C)=C(N=C1C=CC(=C2)C)C=4C=CN=CC4
| -9.4
| -8.4
| -8.8
| -11
| -9.3
| -8.6
| -6.7
| -7.4
| -9.7
| -9.5
| -9.2
| -7.3
| -8
| -9.1
| -7
| -8.6
| -8.7
| -8.2
| -9.4
| -10
| -9.5
| -8.5
| -8.2
| -9.3
| -8.4
| -8.7
| -8.6
| -10.2
| -8
| -8.4
| -8.3
| -8.7
| -8.8
| -8.9
| -11.1
| -8.8
| -8.2
| -9
| -10.2
| -11.4
| -7.1
| -7.3
| -9.9
| -10.2
| -9.9
| -8.7
| -8.9
| -7.8
| -9.4
| -8.1
| -9.7
| -9.6
| -7.6
| -9.4
| -9.3
| -8.7
| -8.2
| -8.3
| 0.592777
|
OCULNCOAZKRYLE-NVSHYHADNA-N
|
N1CCN=C1N(/N=C/C=2C=CC(C(C)(C)C)=CC2)C
| -8
| -8.6
| -7.8
| -8.1
| -8.6
| -7
| -8.7
| -6.3
| -7.4
| -6.7
| -7.3
| -8.1
| -6.2
| -8.6
| -7.2
| -7.1
| -7.9
| -8
| -7.7
| -8.6
| -7.5
| -7.8
| -7.6
| -7.6
| -6.6
| -7.7
| -7.6
| -7.2
| -7.5
| -6.4
| -8
| -7.1
| -7.6
| -9.2
| -8.2
| -7.8
| -7.1
| -7.3
| -8.1
| -8.2
| -6.4
| -6.9
| -8.2
| -8.2
| -7.7
| -7.2
| -7.7
| -7.7
| -8.4
| -6.8
| -7.9
| -7.6
| -7.2
| -7.7
| -6.8
| -9
| -7.2
| -8.5
| 0.652383
|
TZRYYISWWRHTPM-KOIWNMIINA-N
|
ClC1=CC=C(CNC(=O)/C=C/C=2C(N(=O)=O)=CC=CC2)C=C1
| -9
| -9.6
| -8.6
| -9.5
| -8.9
| -8.1
| -8.8
| -6.9
| -9
| -7.7
| -8.1
| -8.3
| -7.5
| -8.7
| -8.1
| -7.5
| -8.7
| -8.4
| -9
| -9.8
| -8.2
| -7.6
| -8
| -8.3
| -8
| -8
| -8.7
| -8
| -8.6
| -7.8
| -8.4
| -8
| -9.1
| -8.7
| -8.8
| -8.5
| -8.2
| -7.7
| -8.7
| -9.7
| -6.8
| -7.8
| -8.6
| -8.6
| -8.9
| -8.9
| -9.5
| -8.9
| -9.4
| -8.5
| -9.1
| -8.2
| -7.6
| -8.5
| -7.8
| -9.8
| -7.9
| -9.1
| 0.520368
|
RAVCLOQBOWCLBR-UHFFFAOYNA-N
|
N1(S(CC2=CC=CC=C2)(=O)=O)C=3C(=CC=C(C3O)O)C=4C1=CC(=C(O)C4)O
| -8.3
| -8.4
| -8.8
| -10
| -10.1
| -8.1
| -6
| -8
| -9.8
| -9.1
| -8.4
| -7.6
| -8.1
| -9.7
| -8
| -8.4
| -9.1
| -9
| -9.5
| -10.5
| -6.7
| -7.3
| -8.6
| -9.1
| -6
| -9.1
| -9
| -8.5
| -8.3
| -9.7
| -9.2
| -8.6
| -7.9
| -8.6
| -9.8
| -8.3
| -7.4
| -8.1
| -9.7
| -10.9
| -7.3
| -7.7
| -9.8
| -9.7
| -8.7
| -8.5
| -9.2
| -9
| -10
| -8
| -9.4
| -9.2
| -7.3
| -9.3
| -8.6
| -7.1
| -9
| -6.5
| 0.402539
|
FKTVRWOFIFGOFR-LILDFLRNNA-N
|
S(CC(=O)NC1CCCC1)C=2N(N=NN2)C=3C=4CCCCC4C=CC3
| -8.3
| -9.2
| -8.6
| -9.3
| -9.8
| -8.4
| -9.7
| -7.4
| -10.1
| -8.5
| -8.2
| -7.7
| -8.3
| -8.7
| -7.3
| -8.6
| -8.9
| -9
| -8.9
| -10.3
| -9.3
| -8.2
| -8.5
| -9.4
| -7.3
| -8.1
| -8.5
| -8.8
| -9.2
| -9.6
| -8.6
| -7.7
| -9
| -8.4
| -8.5
| -8.5
| -7.8
| -7.7
| -8.8
| -11.1
| -7.4
| -7.9
| -9.5
| -10.3
| -9.4
| -8.8
| -8.8
| -8
| -9.3
| -8.3
| -9.4
| -9
| -8.5
| -9.2
| -7.9
| -9.5
| -7.9
| -8.9
| 0.83312
|
UUMCANKHZNNRRB-QWOVJGMINA-N
|
O=C(NC=1C=CC(OC)=CC1)CN2CCN(CC2)C3=C(C=C(C=C3)C)C
| -7.7
| -9.4
| -8.7
| -9.1
| -9.1
| -8.3
| -9.6
| -7.4
| -9.3
| -7
| -8
| -8.5
| -7.4
| -9
| -8.1
| -8.6
| -9.3
| -8.8
| -9.5
| -9.3
| -6.9
| -7.6
| -8.5
| -9.4
| -6
| -8.2
| -8.3
| -7.5
| -8.7
| -7.7
| -8.1
| -7.8
| -9.2
| -9.1
| -7.4
| -8.5
| -8.8
| -8.1
| -8.7
| -9.4
| -6.9
| -7.8
| -9.1
| -9.1
| -9.1
| -8.3
| -10.3
| -9.4
| -8.4
| -9.3
| -9.1
| -8.5
| -7.6
| -8.7
| -8.4
| -9.9
| -8
| -9.5
| 0.897249
|
TYFZYRBHWDIFMK-UHFFFAOYNA-N
|
OC=1C(=C(N(C1O)C2=NOC(=C2)C)C3=CC(OCC=C)=CC=C3)C(=O)C=4OC=5C(C4)=CC=CC5
| -8.1
| -9.2
| -9
| -8.5
| -10.4
| -9
| -5.8
| -8.2
| -10.3
| -6.8
| -8.1
| -8.7
| -7.8
| -10.7
| -8
| -8.5
| -9.3
| -9.4
| -10.4
| -10.5
| -7
| -7.5
| -9.5
| -11.1
| -6.4
| -9.2
| -10.1
| -7.8
| -7
| -9
| -8.9
| -8.9
| -8.7
| -9.6
| -7.3
| -8
| -9
| -8.9
| -10.3
| -11.9
| -8.4
| -8.7
| -9.9
| -10.1
| -7.4
| -9.6
| -9.6
| -8.7
| -10.9
| -9.7
| -9.4
| -9.1
| -8.9
| -9.9
| -9.6
| -8.2
| -9
| -7.9
| 0.249328
|
VCMYDAUDLJBMLM-DVIAZDKANA-N
|
S1C(NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)C2=CC(=CC(=C2)C)C)=NC=C1
| -9.3
| -7.6
| -8.8
| -9.3
| -9
| -8
| -6.8
| -7.1
| -8.8
| -8.3
| -8.1
| -7.6
| -7.7
| -8.9
| -7.9
| -8.3
| -8.7
| -7.5
| -9.2
| -10.6
| -7.6
| -6.9
| -8.5
| -9
| -7.1
| -9.4
| -9.5
| -8
| -8.6
| -9
| -8.5
| -8.6
| -8.2
| -8.6
| -8.5
| -8.5
| -8.4
| -7.8
| -9.4
| -9.7
| -7.4
| -7.1
| -9.4
| -8.6
| -9
| -7.7
| -9.1
| -7.6
| -9.2
| -8.5
| -8.7
| -8.9
| -7.3
| -8.6
| -7.7
| -8.3
| -8.5
| -7.5
| 0.723391
|
WMVRBIKWMFAIAM-NPVYFSBINA-N
|
S(=O)(=O)(N1CCCCC1)C2=CC(NC(=S)NC(=O)C=3OC=CC3)=C(C=C2)C
| -8.5
| -9.7
| -8.7
| -10.1
| -9.9
| -8.4
| -7.9
| -8.3
| -9.6
| -8.5
| -8.3
| -8
| -7.6
| -9.8
| -7.6
| -8
| -9.5
| -8.7
| -8.7
| -9.6
| -7.4
| -6.9
| -8
| -9
| -5.9
| -8
| -8.2
| -7.6
| -9.2
| -8.2
| -8
| -8
| -8.4
| -8.2
| -8.5
| -9.4
| -8.4
| -7.6
| -9
| -9.8
| -7.1
| -7.6
| -9.5
| -9.8
| -8.6
| -8.8
| -8.9
| -8.9
| -9.2
| -8.4
| -8.5
| -9.2
| -7.7
| -9.1
| -7.9
| -10.6
| -8.7
| -7.2
| 0.757521
|
XJEIPMRMOWFALY-DHWCCDOQNA-N
|
O(C(C)(C)C)C(=O)NCC1=CC=C(NC(=O)C=2N=CNC2C(=O)NCCCNC(=O)C=3N=CNC3C(=O)NC4=CC=C(CNC(OC(C)(C)C)=O)C=C4)C=C1
| -9.7
| -9.9
| -10.1
| -10.9
| -11.7
| -9.3
| -0
| -7.9
| -8.2
| -8.6
| -9.1
| -10.3
| -7.8
| -10.1
| -9.4
| -8.6
| -10.7
| -9.5
| -8.9
| -10
| -5.8
| -8.3
| -9.4
| -10.3
| -6.3
| -9.3
| -7.4
| -8.7
| -8.7
| -8.1
| -9.3
| -8.6
| -10.2
| -9.5
| -9.4
| -10.4
| -8.9
| -8.3
| -10.5
| -10.3
| -7.2
| -7.7
| -11.2
| -10.9
| -8.9
| -9.3
| -9.9
| -10.2
| -10
| -7.6
| -8.7
| -10.9
| -8.3
| -9
| -8.7
| -7.6
| -8.3
| -10.6
| 0.084977
|
UOVUNNCEHYIDTH-LQFNOIFHNA-N
|
O(C=1C=CC(CC(=NC(=O)C=2OC=CC2)C(=O)NCC3=CC=CC=C3)=CC1)C(=O)C
| -9.8
| -7.9
| -8.6
| -9.2
| -9.3
| -8
| -6.6
| -7.4
| -10
| -7.1
| -7.1
| -8.1
| -7.4
| -8.9
| -7.9
| -7.8
| -8.3
| -8.6
| -9.1
| -9.8
| -8
| -8
| -8.6
| -8.7
| -5.5
| -8.3
| -8.6
| -8.4
| -9.2
| -8.4
| -8.5
| -7.6
| -7.9
| -8.8
| -9.9
| -9.5
| -9.1
| -8.2
| -9.6
| -11.6
| -7
| -7.9
| -9.1
| -9.8
| -9.5
| -9.5
| -9.5
| -8.1
| -8.1
| -9
| -9.6
| -9.4
| -8.9
| -9.1
| -7.8
| -8.5
| -8.3
| -8.2
| 0.369965
|
NRGSOZCWCSUEAA-LKHHGCNMNA-N
|
ClC=1C(C(N(C2=CC=CC=C2)C(=O)CCC(=O)NC3=NOC(=C3)C)C(=O)NC(C)(C)C)=CC=CC1
| -8.1
| -7.8
| -7.5
| -9.7
| -10.3
| -8.4
| -5.8
| -8.6
| -9.2
| -7
| -8.1
| -7.3
| -8.1
| -8.4
| -7.7
| -7.4
| -9.2
| -8.2
| -10.3
| -9.7
| -6.4
| -7.1
| -8.6
| -9.1
| -5.7
| -8.3
| -8.4
| -7.5
| -9.1
| -7.4
| -6.7
| -7.3
| -7.4
| -8.2
| -7.3
| -7.6
| -8.2
| -8.2
| -7.8
| -8.7
| -7.3
| -8.2
| -11
| -9.5
| -8.6
| -8.7
| -8.1
| -8.1
| -8.1
| -8.2
| -9.5
| -7.9
| -7.6
| -8.3
| -8.7
| -7.6
| -9.2
| -7.2
| 0.454047
|
ZHXRTLIKXPHLFS-UHFFFAOYNA-N
|
FC(F)(F)C1=NN(CC(=O)N=NC=2C3=C(N(CCC(C)C)C2O)C=CC=C3)C=C1
| -9.7
| -8.6
| -8.6
| -9.8
| -9.7
| -7.9
| -9.5
| -7.5
| -9.1
| -7.6
| -8
| -7.7
| -7.4
| -9.5
| -7.3
| -7.8
| -8.9
| -9
| -8.7
| -10.3
| -7.8
| -8.1
| -8.3
| -8.6
| -8
| -9
| -8.5
| -8.6
| -8.8
| -7.9
| -8.6
| -7.6
| -8
| -8.7
| -9
| -9.3
| -8.8
| -7.7
| -9.3
| -10.1
| -7.3
| -7.8
| -9.4
| -9.2
| -8.6
| -8.9
| -9.8
| -9
| -9.5
| -8.9
| -9
| -9.1
| -8
| -8.7
| -8.2
| -9.6
| -8.7
| -7.2
| 0.588837
|
AARVTGUIEGZFIT-UHFFFAOYNA-N
|
ClC1=CC=C(N2N=CC3=C2N=CN(C(C)C(OCC)=O)C3=O)C=C1
| -7.9
| -9.6
| -8.2
| -8.2
| -8.3
| -7.5
| -8.7
| -6.7
| -8.4
| -7.5
| -7.5
| -7.7
| -6.5
| -8.6
| -7.8
| -8.1
| -8.2
| -7.3
| -8.4
| -9.2
| -7.7
| -6.7
| -7.5
| -7.7
| -8
| -7.3
| -8.1
| -7.2
| -8.7
| -7.2
| -7.8
| -8
| -7.8
| -8.8
| -8.8
| -7.8
| -7.5
| -7.2
| -8.7
| -10.1
| -7.1
| -7
| -8
| -8.1
| -8.5
| -8.1
| -9
| -8.2
| -8.7
| -8.4
| -8.1
| -7.6
| -8.3
| -7.9
| -7.8
| -8.9
| -8
| -8.1
| 0.677475
|
WIMGKGMBXJVERQ-PKSOQXRJNA-N
|
S(=O)(=O)(N1CC(CCC1)C(=O)NCCC2=CC=CC=C2)C=3C4=NSN=C4C=CC3
| -9
| -9.5
| -9.6
| -10.6
| -9.8
| -8.7
| -8.3
| -8.1
| -10
| -9
| -9
| -9.1
| -8.6
| -9.5
| -8.5
| -9
| -10
| -10.1
| -10.1
| -10.7
| -7.6
| -8.1
| -9.4
| -10
| -5.9
| -9.4
| -10.1
| -8.3
| -10
| -8.3
| -8.6
| -8.3
| -9.1
| -9.8
| -8.4
| -9.8
| -9
| -8.8
| -9.3
| -11.1
| -7.7
| -8.5
| -10
| -10
| -9.9
| -9
| -9.8
| -10
| -9.8
| -9.8
| -9.9
| -9
| -9.2
| -9.4
| -9
| -10.3
| -9.3
| -9.6
| 0.648515
|
LVUXCJZBNNEJKM-KHPPLWFENA-N
|
N1C=2C(C=3C1=CC=CC3)=CC=NC2/C=C\C4=CC=C(C=C4)C
| -9.8
| -10.8
| -9.1
| -9.9
| -10.6
| -8.4
| -9.8
| -7.2
| -10.3
| -9
| -8.7
| -8.9
| -7.5
| -10.2
| -9.5
| -8.4
| -9.3
| -8.9
| -9.8
| -10.4
| -8.8
| -8.3
| -8.8
| -9.2
| -8.7
| -9.4
| -9.8
| -8.4
| -9.7
| -8.8
| -9.2
| -8.6
| -9.3
| -10.9
| -9.7
| -9.5
| -8.1
| -8.2
| -9.7
| -10.7
| -6.9
| -8
| -10.4
| -10.4
| -9.7
| -9.1
| -9.8
| -8.8
| -9.3
| -9.5
| -10.2
| -9.3
| -9.3
| -9.9
| -8.9
| -10.6
| -8.6
| -8.5
| 0.53854
|
HLIVANHSQQQBAX-UHFFFAOYNA-N
|
ClC1=C(OCC(=O)N2CCN(CC2)C=3C(=C(C=CC3)C)C)C=C4OC(=O)C=C(C4=C1)C
| -10
| -10.2
| -9.7
| -11.6
| -11.2
| -10.3
| -6.6
| -8.8
| -10.4
| -8.4
| -9.2
| -10.1
| -9.3
| -10.6
| -8.9
| -9.4
| -9.6
| -8.6
| -11.2
| -10.5
| -7.2
| -9.7
| -10.1
| -11.1
| -7.5
| -9.8
| -10.1
| -8.8
| -8.8
| -9
| -9.3
| -8.9
| -10.7
| -10.8
| -8.5
| -9.7
| -9.1
| -10.4
| -10.3
| -10.8
| -8.4
| -9.1
| -11.3
| -11.2
| -10.4
| -9.7
| -10.4
| -10.2
| -9.8
| -9.7
| -11
| -9.8
| -8
| -10.2
| -8.7
| -10.7
| -8.9
| -7.9
| 0.571403
|
RTKQOSNSJDXHTN-PJQSKVNONA-N
|
S=C(N(CC=1C(F)=CC=CC1)CC2=CC=CC=C2)NCC(=O)NCC3=CC=CC=C3
| -9.9
| -7.5
| -8.6
| -9.8
| -9.4
| -7
| -7.2
| -6.6
| -9.2
| -8.7
| -8.2
| -7.4
| -6.8
| -9.3
| -7.7
| -7.9
| -8.2
| -8.6
| -8
| -10.7
| -8.7
| -6.9
| -7.2
| -8.5
| -7.5
| -9
| -7.4
| -9.4
| -9.1
| -8.1
| -8.5
| -7.4
| -9.4
| -8.8
| -8.8
| -8.7
| -7.6
| -7.9
| -9.1
| -10.6
| -7.2
| -8
| -9.4
| -10.1
| -9.4
| -8.7
| -9.3
| -8.9
| -8.9
| -9.4
| -8.4
| -8.9
| -7.3
| -9.2
| -7.5
| -10.2
| -8.8
| -8.8
| 0.539514
|
GYMXKFUFOSAHPS-LQFNOIFHNA-N
|
C1=CC=CC(=C1)C=2OC=3C(C(C2)=O)=C(C=C(C3)OCC(NC4=CC=CC=N4)=O)O
| -10
| -10.8
| -10.2
| -10.8
| -10.3
| -10.1
| -8.4
| -8.5
| -10.1
| -8.5
| -9.3
| -10.1
| -8.7
| -11.2
| -10.4
| -9.5
| -10.4
| -9.8
| -10.5
| -11.1
| -7.7
| -9
| -9.9
| -10
| -7.4
| -9.4
| -10.1
| -8.7
| -10.1
| -9.3
| -10
| -8.9
| -10.6
| -11.1
| -9.8
| -10.3
| -9.9
| -9.2
| -10.3
| -11.1
| -8.5
| -8.4
| -10.6
| -10.5
| -9.7
| -9.8
| -10.8
| -9.8
| -10.4
| -10.1
| -10.4
| -10
| -9.1
| -10.1
| -9.8
| -10.3
| -9.7
| -10.4
| 0.541871
|
HVMIMHNKJCHOSE-LILDFLRNNA-N
|
S=C(N1CCN(CC1)C=2C(OCC)=CC=CC2)NCC=3OC=CC3
| -8.3
| -8
| -8.1
| -8
| -8.4
| -7.7
| -7.6
| -6.3
| -8.2
| -6.8
| -7.4
| -6.8
| -6.5
| -8.1
| -7
| -7.1
| -7.6
| -6.8
| -7.7
| -8.8
| -7.1
| -6.7
| -7.5
| -7.9
| -6.7
| -7.7
| -7.4
| -7
| -7.8
| -7.4
| -7.8
| -7.1
| -7.2
| -7.5
| -7.4
| -7.4
| -7.3
| -7.4
| -8.3
| -8.7
| -6.3
| -6
| -8.2
| -7.8
| -8
| -7.5
| -7.5
| -7.6
| -8.1
| -7
| -7.8
| -7.6
| -7.1
| -7.8
| -6.6
| -9
| -7.4
| -7.7
| 0.840621
|
ABIRKUQKFCDROG-VEWCPZSHNA-N
|
FC1=CC=C(NC(=O)NC2=C3C(N=NC(=C3)C)=CC=C2)C=C1
| -8.8
| -9.2
| -9.3
| -10
| -10.5
| -9
| -10.3
| -7.4
| -8.8
| -8.2
| -8.8
| -8.1
| -7.8
| -11.4
| -8.6
| -8.6
| -9.4
| -9.7
| -9.9
| -10.5
| -8.3
| -7.9
| -8.5
| -8.8
| -7.4
| -8.6
| -8.6
| -8
| -9
| -8.2
| -9.3
| -8.9
| -8.9
| -9.7
| -10
| -8.4
| -9.1
| -7.8
| -8.9
| -9
| -7.8
| -7.9
| -9.9
| -9.1
| -9.2
| -8.6
| -9.6
| -9
| -9.6
| -8.6
| -9.3
| -9
| -8.3
| -9.7
| -8.6
| -9.8
| -8.3
| -10.4
| 0.75703
|
GJMDCMYSXDOFSK-LNNLXFCONA-N
|
FC1=CC=C(CON=CNC(=O)C2=C(OC3=CC=C(F)C=C3)N=CC=C2OC)C=C1
| -10.1
| -8.2
| -8.7
| -9.9
| -9.8
| -8.6
| -6.2
| -7.2
| -9.2
| -6
| -8.1
| -8
| -7.8
| -10.3
| -7.8
| -7.7
| -9.1
| -9.9
| -9.4
| -9.9
| -10
| -8.1
| -8.7
| -9.4
| -5.7
| -8.2
| -9.9
| -8.4
| -8.9
| -8.5
| -9.1
| -8.6
| -9.5
| -9.2
| -8.8
| -8.5
| -9.5
| -8.6
| -9.1
| -11.2
| -7
| -7.8
| -9.8
| -10.1
| -9.6
| -8.8
| -9.7
| -9.5
| -9.8
| -9.4
| -9.5
| -8.3
| -8.5
| -9.7
| -8.2
| -11
| -8.7
| -8.3
| 0.34231
|
FLGCYDKLEXTTRH-LILDFLRNNA-N
|
O=C(CN1C=2C(N=C1NCCO)=CC=CC2)C=3C=CC(=CC3)C
| -8.8
| -7.6
| -8
| -8.3
| -8.7
| -7.9
| -8.9
| -7.4
| -8.8
| -8.2
| -8.3
| -7.6
| -7.3
| -9.1
| -7.6
| -7.7
| -8.8
| -9.1
| -8.4
| -9.5
| -8.8
| -7.1
| -8
| -8.4
| -8.3
| -8
| -8.7
| -8.1
| -8.4
| -8.3
| -8.6
| -8.1
| -8
| -8.4
| -9.1
| -8.8
| -8
| -8.3
| -8.7
| -10.6
| -6.7
| -7.4
| -8.6
| -8.9
| -8.8
| -8.2
| -8.3
| -8
| -8.5
| -7.6
| -8.6
| -8.7
| -7.4
| -9
| -8.1
| -9.2
| -7.9
| -8.3
| 0.686968
|
HBHOMQMKSWUBEL-UHFFFAOYNA-N
|
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(OC)=O)C2=CC(OC)=C(OC)C=C2
| -6.9
| -6.8
| -7.7
| -7.2
| -8
| -6.4
| -4.8
| -6.7
| -8.7
| -6.9
| -6.7
| -6.1
| -6.6
| -7.6
| -6.1
| -6.8
| -7.3
| -6.8
| -7.6
| -8.3
| -7.4
| -5.9
| -7.1
| -7.2
| -6.9
| -7
| -8.3
| -7.1
| -7.8
| -6.9
| -7.4
| -6.6
| -6.6
| -6.9
| -7.9
| -7.9
| -7.1
| -6.7
| -8
| -9
| -5.9
| -6.6
| -7.8
| -7.8
| -8.3
| -7.4
| -7.3
| -7.4
| -7
| -6.8
| -7.6
| -6
| -7.1
| -7
| -6.9
| -8.3
| -6.8
| -6.9
| 0.632094
|
ZCOCMFUOHNCDEI-UHFFFAOYNA-N
|
S(C=1N(C(=NN1)C2=C(OC=C2)C)C3=CC=C(OC)C=C3)CC(OC)=O
| -7.2
| -7.2
| -7.1
| -7.5
| -7.5
| -6.9
| -4.7
| -6.5
| -8
| -7.9
| -7.7
| -6.8
| -7.1
| -7.1
| -5.5
| -7.2
| -7.6
| -7.3
| -7.8
| -8.6
| -7.7
| -7.2
| -7.6
| -7.8
| -5.8
| -7.8
| -8.1
| -8.6
| -7.1
| -7.5
| -7.9
| -7.1
| -6.3
| -7
| -8.4
| -6.7
| -7.1
| -7.2
| -8.6
| -9.6
| -6.2
| -7.1
| -8.3
| -7.9
| -8
| -7
| -7.7
| -7.2
| -7.2
| -7.1
| -8.1
| -7.6
| -7.2
| -7.8
| -7.1
| -5.7
| -7.1
| -5.8
| 0.494052
|
UEOXIUXQBRDLJU-LBOYIXSDNA-N
|
O(C(=O)C1=C(N(CCCC(=O)NC=2C=CC(C(C)C)=CC2)C(=C1)C3=CC=CC=C3)C)CC
| -8.6
| -8.3
| -8.7
| -9.7
| -10
| -8.2
| -5.8
| -7
| -8.7
| -7.8
| -7.9
| -8.2
| -7.5
| -10
| -8.6
| -8.4
| -9.6
| -8.2
| -9.3
| -10.3
| -6.1
| -7.2
| -8.1
| -9.3
| -6.3
| -8.9
| -8.9
| -8.9
| -9.2
| -8.6
| -8.8
| -8.1
| -9.6
| -9.1
| -9.4
| -9.7
| -8.4
| -8
| -9.9
| -11.7
| -7.2
| -8.2
| -9.8
| -9.7
| -9.6
| -8.9
| -10.2
| -9
| -8.7
| -9.1
| -9.2
| -8.6
| -8.2
| -9.3
| -8
| -9.4
| -8.7
| -8.8
| 0.410629
|
BSNVGIOVSZCLQA-WYUMXYHSNA-N
|
O=C(CC1=CC=CC=C1)C=2C=C(NC2)C(O)=O
| -7.9
| -8.4
| -8.4
| -8.2
| -8
| -7.3
| -8.3
| -6.8
| -8.2
| -8.3
| -7.6
| -8.4
| -7.3
| -7.8
| -7.6
| -6.9
| -7.8
| -7.8
| -7.7
| -8.5
| -7.7
| -7.3
| -7.1
| -7.4
| -7.5
| -7.5
| -7.9
| -7.6
| -7.5
| -7.2
| -7.4
| -7
| -7.8
| -8.4
| -8.6
| -7.4
| -7.2
| -7.1
| -7.8
| -9.2
| -6.2
| -6.8
| -7.6
| -7.9
| -7.7
| -7.7
| -8.2
| -7.2
| -7.6
| -7.7
| -7.7
| -7.8
| -7.5
| -7.8
| -6.9
| -8.3
| -6.9
| -8
| 0.78887
|
ALNQJNFHRJKRLN-AEOFHDQLNA-N
|
FC(F)(F)C=1C=CC(NC(=O)N(C[C@H]2OC=3C(C(=O)N(C[C@@H]2C)[C@@H](CO)C)=CC(NC(=O)CN4N=NN=C4)=CC3)C)=CC1
| -9.9
| -8.8
| -9.7
| -11.2
| -10.2
| -9.7
| -2.7
| -10
| -8.9
| -8.6
| -9
| -10.3
| -9.1
| -9.8
| -8.7
| -8.9
| -10.8
| -10.5
| -10.7
| -10.5
| -6.8
| -9.3
| -10
| -11.4
| -7.1
| -9
| -9.3
| -8.1
| -6.5
| -9.8
| -9.6
| -9.5
| -9.7
| -10.4
| -7.9
| -8.3
| -8.9
| -9.5
| -8.5
| -9.2
| -8.5
| -9.7
| -10.6
| -11
| -8.4
| -9.4
| -10.2
| -10
| -10.8
| -10.6
| -9.6
| -9.3
| -9.6
| -9.1
| -8.9
| -6.8
| -9
| -8.3
| 0.354728
|
JUXNCHMSJUINKF-UHFFFAOYNA-N
|
P(OCC)(OCC)(=O)C=1N=C(OC1NCC2=CC=CC=C2)C=3C=CC(=CC3)C
| -9.6
| -8.1
| -8
| -8.7
| -8.9
| -7.7
| -5.7
| -7.2
| -9
| -8.6
| -7.9
| -7.5
| -6.4
| -8.4
| -7.8
| -7.5
| -8.1
| -9.1
| -9.2
| -9.6
| -7.6
| -7.3
| -8
| -8.6
| -6.1
| -8.4
| -7.8
| -8.1
| -8.4
| -7.6
| -7.8
| -7.9
| -9.4
| -8.8
| -9.5
| -8.5
| -7.8
| -8
| -9.1
| -10.3
| -6.9
| -8
| -9.3
| -9.5
| -8.8
| -8.5
| -8.2
| -7.7
| -8.3
| -8.3
| -8.4
| -8.3
| -7.5
| -8.4
| -8.1
| -8.6
| -7.9
| -7.2
| 0.500701
|
DYQCQBZPYVZWBB-LUXCBXFANA-N
|
O(CC(=O)NCCC=1NC=NC1)C2=CC=CC=C2
| -7.5
| -7.8
| -7.7
| -7.8
| -7.4
| -6.6
| -8
| -5.9
| -7.5
| -6.8
| -6.9
| -7.8
| -6.7
| -8.4
| -6.8
| -6.4
| -7
| -7.9
| -7.1
| -8.1
| -7.2
| -6.3
| -6.7
| -7.3
| -6.9
| -6.3
| -7.2
| -6.8
| -7.1
| -6.5
| -7
| -6.6
| -7.4
| -7.5
| -7.8
| -6.7
| -7
| -6.3
| -6.6
| -7.8
| -5.8
| -6.8
| -7
| -7.4
| -7.7
| -7.1
| -7.4
| -6.9
| -7.4
| -7
| -7.2
| -7.2
| -6.7
| -7.3
| -6.9
| -7.9
| -7
| -7.4
| 0.801823
|
TYOXLQHKJSCJGA-GPQMBLKYNA-N
|
O(C1=CC(C(=O)NCC(=O)N2N=C(C=C2C)C)=CC(OC)=C1OC)C
| -8
| -8.3
| -8.1
| -8.3
| -8.2
| -7.9
| -7.7
| -7.1
| -8
| -6.7
| -7.2
| -7.6
| -7.3
| -8
| -7.2
| -7.1
| -7.9
| -8.2
| -8.2
| -8.7
| -5.5
| -7.6
| -7.6
| -7.9
| -5.7
| -7.7
| -7.7
| -7.6
| -7.6
| -6.9
| -7.7
| -7.3
| -7.9
| -7.7
| -6.6
| -7.6
| -7.6
| -7.4
| -8.5
| -8.7
| -6.4
| -6.8
| -8.1
| -7.7
| -7.7
| -8.2
| -8
| -8.3
| -8.5
| -7.4
| -8.4
| -7.8
| -6.6
| -8.2
| -7.1
| -8.4
| -7.7
| -7.9
| 0.853237
|
PLLLNFLFRJFHJW-LELJVTLKNA-N
|
S(=O)(=O)(N1CCC=2C(C1)=CC=CC2)C=3C=C(C=CC3F)C(=O)NC4=CC=C(C(C)C)C=C4
| -10.3
| -10.9
| -9.5
| -12.9
| -11.9
| -10.3
| -6.6
| -8.7
| -10.9
| -9.1
| -9.9
| -10
| -9.2
| -11
| -9.1
| -10.1
| -11.5
| -10.4
| -11.7
| -11.5
| -7.6
| -9.1
| -10.5
| -11.2
| -7.2
| -9.7
| -10.2
| -9.6
| -10.6
| -10
| -9.4
| -9.1
| -10.8
| -11.3
| -8.8
| -10.8
| -10.1
| -10.1
| -11.5
| -12.9
| -8.2
| -10.3
| -11.8
| -12.3
| -10.5
| -9.9
| -11.4
| -10.4
| -10.5
| -11
| -11.4
| -10
| -9.6
| -11.2
| -10.1
| -9.9
| -9.6
| -9.9
| 0.595789
|
BHBFPWGEQJNWRL-CJLVFECKNA-N
|
FC=1C(C(O/N=C\2/C(CCCC2)C3=C(N(=O)=O)C=C(N(=O)=O)C=C3)=O)=C(F)C=CC1
| -8.7
| -9.1
| -8.1
| -9.2
| -9.5
| -8.5
| -6.2
| -8
| -10.1
| -9
| -9.3
| -7.5
| -8.7
| -8.8
| -7.6
| -8.7
| -8.9
| -8.3
| -10
| -10.6
| -7.7
| -8.3
| -8.9
| -9.5
| -6.5
| -9
| -9.7
| -7.4
| -10.2
| -7.5
| -8.5
| -8.4
| -8.2
| -7.8
| -10.5
| -6.9
| -7.5
| -8.8
| -10.5
| -10
| -7.5
| -8.5
| -9.8
| -10.3
| -9.9
| -8.8
| -8.3
| -8.5
| -9.5
| -8.9
| -9.3
| -9.3
| -8.5
| -9.8
| -8.6
| -9.5
| -8.5
| -6.8
| 0.394478
|
VVDDSBJBGDSEJF-UHFFFAOYNA-N
|
O(CC(=O)C=1NC=CC1)C(=O)C=2C=CC=CC2
| -7.7
| -8
| -7.4
| -7.9
| -7.7
| -6.9
| -7.9
| -5.6
| -7.7
| -7.6
| -7
| -7.6
| -6.6
| -9.2
| -7.5
| -6.2
| -7.1
| -8.1
| -7.3
| -8.1
| -6.6
| -6.9
| -6.3
| -6.5
| -6.9
| -6.8
| -7.5
| -7.2
| -7.2
| -6.9
| -6.9
| -6.8
| -7.2
| -7.8
| -7.7
| -6.8
| -7.1
| -6.8
| -7.3
| -8.8
| -6
| -6.7
| -7.1
| -7.4
| -7.6
| -7.2
| -8.2
| -7.3
| -7.2
| -7.4
| -7.2
| -7.4
| -6.8
| -7.2
| -6.8
| -7.9
| -7.1
| -7.6
| 0.644422
|
YFMCRDWTENBGKB-LGMDPLHJNA-N
|
S(C=1N(C2=CC=C(OCC)C=C2)C(=O)/C(/N1)=C/C3=CC=CC=C3)C
| -7.9
| -9.1
| -8
| -8.4
| -9
| -7.9
| -7.1
| -6.3
| -7.3
| -5.7
| -8.1
| -7.4
| -6.7
| -8.2
| -7.5
| -7.5
| -8
| -8.1
| -8.5
| -9.4
| -6.5
| -7.4
| -7.2
| -7.9
| -6.2
| -7.3
| -8.5
| -6.8
| -8.7
| -7
| -7.2
| -8.1
| -8.1
| -8.9
| -7
| -7.8
| -7.6
| -6.8
| -8.6
| -8.3
| -6.3
| -6.4
| -8.5
| -8.1
| -8.5
| -8
| -8.2
| -8.5
| -7.7
| -7.3
| -8.1
| -7.1
| -8.1
| -8.6
| -7.3
| -9
| -6.8
| -7.2
| 0.785021
|
AVCNTFMFEZYEHL-UHFFFAOYNA-N
|
OC(CN1CCN(CC1)C(=O)C)COC2=CC=C(OCC3=CC=CC=C3)C=C2
| -8.9
| -9.2
| -8.9
| -9.4
| -9.3
| -8.6
| -8.1
| -6.6
| -8.6
| -8
| -8
| -8.9
| -7.4
| -9.4
| -8.5
| -8.3
| -9.2
| -8.6
| -8.7
| -10
| -6.9
| -7.4
| -8.4
| -8.9
| -6.8
| -8.3
| -8
| -8.4
| -8.6
| -7.6
| -8.3
| -7.5
| -9.4
| -9.4
| -8.8
| -8.9
| -8.6
| -7.7
| -8.4
| -9.3
| -7
| -7.5
| -9.1
| -8.9
| -8.6
| -8.9
| -9.6
| -7.5
| -9.1
| -9.3
| -8.2
| -8.5
| -7.8
| -8.6
| -7.9
| -9.1
| -9
| -9.4
| 0.755851
|
MZJZUHDVHNTLIX-MUDKUUJLNA-N
|
FC(F)OC1=C(OC)C=C(C=C1)/C=C/C(OCC(=O)NC=2OC(=C3C2C(=O)NN=C3C)C)=O
| -9.4
| -9.8
| -9.4
| -10.1
| -10.4
| -9.2
| -8.1
| -7.9
| -9.2
| -8
| -8.6
| -9.7
| -7.9
| -9.4
| -9.3
| -8.5
| -9.5
| -8.5
| -10.2
| -11.1
| -6.5
| -8.5
| -8.9
| -9.8
| -9.1
| -8.7
| -9.5
| -8.2
| -9.1
| -8
| -8.7
| -8.4
| -8.9
| -10.4
| -9.2
| -9.9
| -9.1
| -8.7
| -9.7
| -11.4
| -7.9
| -8.1
| -10.1
| -9.9
| -9.6
| -9.2
| -9.6
| -9.9
| -9.1
| -8.2
| -9.4
| -8.6
| -8.2
| -9.2
| -8.5
| -8.7
| -8.6
| -8.9
| 0.38493
|
LOYKPULWUVGEGO-PXPUHDKANA-N
|
OC(=O)C1C(CC(=C(C1)C)C)C(=O)NC2=C(OC)C=CC(OC)=C2
| -8.7
| -9.8
| -8.5
| -9.4
| -8.7
| -8
| -7.3
| -7.1
| -8.8
| -6.9
| -8
| -8.4
| -7.7
| -8.2
| -7.3
| -7.2
| -7.8
| -8
| -8.2
| -8.8
| -7.7
| -7
| -7.7
| -7.8
| -7.1
| -7.9
| -8
| -6.3
| -8.4
| -7.3
| -7.9
| -8
| -7.9
| -8.4
| -8.1
| -8
| -6.8
| -6.8
| -7.9
| -7.9
| -7.3
| -6.8
| -8.6
| -7.7
| -8.5
| -7.9
| -7.6
| -8.4
| -8.2
| -7.5
| -9.1
| -8.7
| -7.3
| -7.9
| -8.3
| -9.4
| -7.5
| -8.2
| 0.808942
|
LVYIVTYIDMUNNR-XBXBPLPCNA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=S)NN=CC3=CC(OC)=C(OC)C(OC)=C3)=CC2
| -8.5
| -8.2
| -8.8
| -9.2
| -9.7
| -8.3
| -4.5
| -7.1
| -8.7
| -7.6
| -7.7
| -7.5
| -7.3
| -7.1
| -7.2
| -8.2
| -8.2
| -7.9
| -8.7
| -9.8
| -6.3
| -6.9
| -7.6
| -8.7
| -5.2
| -7.3
| -6.9
| -8.4
| -8.1
| -7.3
| -7.4
| -7.1
| -8.6
| -7.9
| -8.2
| -9.2
| -8.4
| -7.9
| -8.2
| -9.4
| -6.5
| -7
| -9.1
| -8.2
| -8.5
| -7.4
| -9.5
| -8.5
| -8.2
| -7.5
| -8.4
| -8.2
| -7.4
| -8.4
| -7.8
| -7.4
| -7.4
| -7.1
| 0.329154
|
HQFNFOOGGLSBBT-QWZLHFBLNA-N
|
S1C(NC(=O)/C(=C/C2=CC(OC)=C(OCC3=C(C=C(C=C3)C(F)(F)F)C(F)(F)F)C=C2)/C#N)=NN=C1C(F)(F)F
| -10.9
| -10.4
| -9.7
| -11
| -10.9
| -10
| -2.2
| -8.9
| -10.3
| -9.1
| -9
| -10.2
| -8.4
| -10.1
| -9.5
| -10
| -10.5
| -9.4
| -11.1
| -10.1
| -6.9
| -8.9
| -9.9
| -9.5
| -6.6
| -10.2
| -9.6
| -9.2
| -9.2
| -9.5
| -9.5
| -9
| -9.8
| -10.4
| -9.1
| -9.1
| -9.3
| -10.2
| -10.2
| -11.8
| -8.6
| -9
| -11.4
| -10.7
| -9.4
| -10.3
| -10.4
| -10.9
| -10.2
| -8.4
| -9.5
| -9.6
| -8.6
| -9.9
| -9.2
| -10.1
| -9
| -9.3
| 0.184715
|
BEIGEYDXURMRRA-LILDFLRNNA-N
|
BrC=1C=C(C(OCC(=O)NC2CCCCCCC2)=O)C=CC1
| -8.3
| -9.3
| -8.2
| -8.7
| -9
| -7
| -9.3
| -6.9
| -8.9
| -7.9
| -7.3
| -9
| -6.3
| -7.8
| -7.3
| -7.6
| -7.6
| -8.4
| -8.8
| -8.9
| -8.9
| -6.5
| -7.4
| -8
| -7.7
| -7.5
| -8.6
| -8.2
| -8.5
| -6.8
| -7.7
| -7.2
| -8.1
| -7
| -8
| -8.4
| -7.5
| -7.7
| -8.3
| -9.1
| -6.7
| -7.3
| -8.7
| -8.2
| -9.1
| -7.5
| -8.2
| -9.1
| -9.3
| -7.7
| -8.6
| -8
| -7.9
| -8.5
| -7.5
| -9.2
| -7.6
| -9
| 0.822102
|
HCCLWINFIXPYRI-UHFFFAOYNA-N
|
S(=O)(=O)(NC1=CC(C2=NN=C(N3CCCC3)C=C2)=CC=C1)C=4C(=CC(OC)=C(C4)C)C
| -10.2
| -9.6
| -10.3
| -10.4
| -11.3
| -9.8
| -6
| -8.8
| -10.8
| -8.6
| -8.9
| -9.3
| -8.4
| -10.3
| -8.9
| -9.4
| -10
| -9.6
| -9.9
| -10.6
| -7.2
| -8.5
| -9.1
| -10
| -6.5
| -9.4
| -9.3
| -9
| -9.9
| -9
| -9.5
| -9.2
| -10
| -11.2
| -8.5
| -10.2
| -9.9
| -9.2
| -9.7
| -10.8
| -8.4
| -8.7
| -10.7
| -9.9
| -9.6
| -9.1
| -10.7
| -10.1
| -10.4
| -8.9
| -9.8
| -9.7
| -8.6
| -10.2
| -10
| -8.7
| -9.1
| -9.9
| 0.62182
|
AQTRGIVMUKTOCV-PDJAEHLQNA-N
|
S=C(NC1=CC=C(CN2CCOCC2)C=C1)NC(=O)C3=CC=4OCCOC4C=C3
| -8.5
| -9.8
| -9.4
| -10.1
| -10.3
| -8.6
| -6.5
| -7.9
| -8.6
| -8.3
| -8.7
| -9
| -8.2
| -9.2
| -8.7
| -8.4
| -9.6
| -9.2
| -9.6
| -10.4
| -6.9
| -8.8
| -8.6
| -9.7
| -7.1
| -8.5
| -8.2
| -8.3
| -9.3
| -7.8
| -9
| -8.3
| -9.9
| -9.7
| -8.2
| -9.5
| -8.9
| -8.7
| -8.9
| -10.6
| -7.8
| -8.1
| -9.4
| -9.3
| -10
| -8.6
| -10.5
| -9.6
| -9
| -7.6
| -9.5
| -8.8
| -7.8
| -9.2
| -8.4
| -9.8
| -7.8
| -9.9
| 0.746128
|
YPZMTOIXUTYWGE-UHFFFAOYNA-N
|
O=C(N1CCN(CC1)C=2C(OC)=CC=CC2)N=C3C4=C(C(=O)N(CC(C)C)C3)C=CC=C4
| -9.2
| -9.1
| -9.4
| -10.3
| -10.3
| -8.5
| -5.9
| -7.7
| -8.7
| -7.7
| -9.3
| -7.8
| -8.2
| -8.5
| -8.4
| -8.6
| -10.1
| -8
| -10.3
| -11.6
| -6.3
| -7.1
| -8.5
| -9.1
| -6.1
| -9.4
| -8.3
| -8.7
| -8.4
| -7.9
| -8.6
| -8.5
| -7.8
| -9
| -7.7
| -7.9
| -9
| -8.3
| -10
| -9.7
| -8.5
| -7.8
| -11.2
| -10.5
| -6.9
| -9.5
| -10
| -9.2
| -9.3
| -8.9
| -9.4
| -8.9
| -8
| -9
| -8.1
| -8
| -8
| -8.3
| 0.738419
|
OVICVWWKZCLQPQ-UHFFFAOYNA-N
|
S(=O)(=O)(N1CC2=C(OC=3C1=CC=CC3)C=CC(N(=O)=O)=C2)C4=C(C=CC=C4)C(OC)=O
| -8.8
| -9.6
| -8
| -9.8
| -8.7
| -8.9
| -5.9
| -7.8
| -9.4
| -6.8
| -8.1
| -8.6
| -7.5
| -8.2
| -6.6
| -8.1
| -9.2
| -8.5
| -10.2
| -10
| -6.9
| -7
| -8.3
| -8.9
| -6.2
| -8.5
| -8.5
| -7.1
| -8.9
| -8.6
| -9.1
| -8.5
| -7.9
| -7.8
| -8.8
| -6.6
| -7.7
| -8.2
| -8.1
| -8.1
| -7.2
| -8.3
| -10.7
| -10.1
| -7.8
| -9.5
| -9
| -8.5
| -8.5
| -8.2
| -9.5
| -8.6
| -8.3
| -9.5
| -8.4
| -6.4
| -9.5
| -6.3
| 0.343285
|
GSBYZSGRMFXCBK-JQXSBKMRNA-N
|
S(=O)(=O)(NC=1SC=CN1)C=2C=CC(NC(=O)/C=C/C(OCC)=O)=CC2
| -7.8
| -8.8
| -8.4
| -8.6
| -9.3
| -7.2
| -7.6
| -7
| -7
| -6.7
| -7.5
| -8.3
| -7.9
| -9.2
| -8.3
| -7.2
| -8.1
| -7.8
| -8.4
| -8.8
| -6
| -7.5
| -7.1
| -7.6
| -7.7
| -7.4
| -8.1
| -7.5
| -8.4
| -7.8
| -7.6
| -7
| -8
| -9.5
| -8
| -8.4
| -8.3
| -7.4
| -7.6
| -7.8
| -6.4
| -7.6
| -8.2
| -7.9
| -8.2
| -7.8
| -8.7
| -8.2
| -8.2
| -6.8
| -7.9
| -7.7
| -7.7
| -7.4
| -7.7
| -9.1
| -7.6
| -8.2
| 0.559965
|
WGYSJJLXSWGZDW-UHFFFAOYNA-N
|
ClC1=CC=C(OC2(CCN(C2)CC=3N(C=CC3)C=4SC=CN4)C)C=C1
| -8.2
| -7.8
| -8.1
| -8.1
| -8.6
| -7.6
| -5.7
| -7.1
| -9
| -7.6
| -7.7
| -7.1
| -6.7
| -8.4
| -6.6
| -8
| -8.6
| -7.4
| -8.6
| -8.7
| -6
| -7.4
| -7.8
| -8.3
| -6.2
| -7.9
| -8.4
| -7.4
| -8.6
| -7.7
| -8.4
| -7.3
| -8
| -8.6
| -7.4
| -7.8
| -7.4
| -8
| -8.1
| -9.3
| -7.1
| -6.7
| -9.3
| -9.3
| -8.6
| -7.4
| -8.6
| -8
| -8
| -8
| -8.2
| -8.1
| -7.7
| -8.3
| -7.4
| -8.4
| -7.3
| -8.2
| 0.652739
|
HWGNOLUPGPEOIZ-UHFFFAOYNA-N
|
ClC1=C(CNCCOC)C=CC(Cl)=C1
| -5.9
| -6.6
| -6.1
| -6
| -6.3
| -5.9
| -6.6
| -4.7
| -6.5
| -5.8
| -5.8
| -6.5
| -5.6
| -6.8
| -6.5
| -5.5
| -5.7
| -6
| -6.2
| -6.6
| -6.1
| -5.8
| -5.6
| -5.8
| -5.9
| -6
| -6.7
| -5.8
| -6
| -5.9
| -5.8
| -5.4
| -6.7
| -6.4
| -6.5
| -5.7
| -5.8
| -5.9
| -6.1
| -7.3
| -4.8
| -5.7
| -5.9
| -6
| -5.8
| -5.4
| -6.4
| -5.9
| -6.1
| -5.8
| -6.1
| -5.9
| -5.3
| -6.1
| -5.9
| -6.6
| -5.3
| -6.3
| 0.79066
|
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