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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
DPDZHVCKYBCJHW-MSHHZIMBNA-N
|
C=1C=C(N=CC1)C=2N=C(C3=CC=C(C=C3)C(N)=O)NC2C4=CC5=C(C=C4)OCCO5
| -9.4
| -9.6
| -9.4
| -10.4
| -10.6
| -9.2
| -5.2
| -8.7
| -9.7
| -9.2
| -10
| -9.3
| -8.5
| -9.2
| -9.6
| -8.8
| -9.2
| -9.6
| -11.1
| -12
| -6.8
| -9.7
| -9.1
| -10.1
| -6.7
| -9.1
| -9.5
| -8.6
| -9.7
| -10.3
| -9.8
| -9.4
| -8.5
| -10.7
| -8.5
| -11
| -10.2
| -9.7
| -11.1
| -10.5
| -8
| -8.7
| -11.3
| -10.7
| -10.8
| -10.5
| -11.3
| -9
| -10.3
| -9.8
| -10.6
| -9.6
| -8.7
| -10.6
| -9.3
| -8.5
| -9.9
| -8.3
| 0.54586
|
JZFPYUNJRRFVQU-VEWCPZSHNA-N
|
FC(F)(F)C=1C=C(C=CC1)NC=2N=CC=CC2C(O)=O
| -8.9
| -9.5
| -8.1
| -9.4
| -8.7
| -7.4
| -9
| -7.1
| -8.8
| -8.3
| -8.4
| -8.9
| -7.3
| -9.4
| -7.8
| -8.1
| -8.2
| -8.7
| -8.4
| -9.3
| -9
| -7.4
| -7.9
| -8.1
| -8.3
| -8.1
| -9.4
| -9
| -8.6
| -8.4
| -8.3
| -7.7
| -8.2
| -8.8
| -9.3
| -8.6
| -8.2
| -7.6
| -9.3
| -10.6
| -6.9
| -7.3
| -8.4
| -8.9
| -8.9
| -7.7
| -9.3
| -8.5
| -8.6
| -8
| -8.9
| -9.1
| -8.2
| -8.8
| -8
| -9.4
| -7.8
| -8.9
| 0.903425
|
NQDJXKOVJZTUJA-GPQMBLKYNA-N
|
N1(C2CC2)C=3N=CC=C(C)C3NC(=O)C=4C1=NC=CC4
| -8
| -7.9
| -6.3
| -8
| -7.8
| -8.7
| -5.2
| -6.3
| -8.5
| -8.4
| -7.5
| -7.1
| -7.3
| -7.9
| -6.4
| -7.7
| -7.8
| -7.6
| -8.5
| -9.6
| -8.8
| -5.9
| -8
| -7.8
| -7.8
| -7.6
| -8.5
| -7.4
| -7.9
| -7.3
| -7.4
| -7.4
| -7.2
| -7
| -9.4
| -8.8
| -8.6
| -7.6
| -8.1
| -9.7
| -6.6
| -6.8
| -8.8
| -8
| -8.1
| -7.4
| -8.2
| -7.2
| -8
| -7.9
| -7.9
| -8.5
| -7.2
| -8.6
| -7.8
| -7.5
| -7.6
| -6.2
| 0.861716
|
YBHILYKTIRIUTE-UHFFFAOYNA-N
|
[N+]1=2C(C3=CC=4OCOC4C=C3CC1)=CC=5C(C2)=C(C(OC)=CC5)OC
| -8.5
| -10.8
| -8.5
| -9.1
| -9.3
| -9.2
| -8.6
| -7.4
| -9.2
| -7.2
| -9.1
| -8.5
| -7.3
| -8.4
| -9.4
| -8.3
| -9.2
| -7.4
| -9.1
| -10.6
| -9
| -6.6
| -8.5
| -8.9
| -7.4
| -8.8
| -10.1
| -7
| -9.2
| -8.4
| -9
| -8.7
| -8.1
| -10
| -8.4
| -9.3
| -8.5
| -8.9
| -10.1
| -8.7
| -7.2
| -8.5
| -9.3
| -9.1
| -9.4
| -8.9
| -9
| -9.1
| -9.1
| -7.6
| -9.5
| -9
| -7.8
| -10.3
| -8.6
| -9.9
| -7.9
| -9
| 0.674491
|
PHMQDWBSDYUPSP-QZXCXCNPNA-N
|
FC=1C=C(CN2C=3C(C(C=4C=C5NC=6C(NC(=O)C5=CC4)=CC(=CC6)CCOC7=CC=C(N8CCOCC8)C=C7)=C2)=CC=NC3)C=C(F)C1F
| -12.6
| -12.5
| -12.4
| -11.7
| -11.7
| -11.4
| -3.1
| -10.1
| -12.2
| -9.5
| -11.3
| -11.3
| -11
| -11.5
| -10.4
| -11.4
| -11.6
| -11.2
| -11.5
| -12.1
| -9
| -10.2
| -11.4
| -11.3
| -8.6
| -11.8
| -10.4
| -9.8
| -9.8
| -10.7
| -11.6
| -11.5
| -11.2
| -12.5
| -10.1
| -11.4
| -10.5
| -12
| -12.5
| -13.5
| -9.7
| -9.6
| -13.9
| -13.6
| -9.5
| -12.1
| -12.8
| -12
| -12.4
| -11.8
| -10.1
| -11
| -10.1
| -12.5
| -11.3
| -9.4
| -10.6
| -12.9
| 0.159639
|
PIQCTGMSNWUMAF-OLRSVKRENA-N
|
C1(C2=NC3=CC=C(N4CCN(CC4)C)C=C3N2)=C(C5=C(C=CC=C5F)NC1=O)N
| -9.5
| -11.3
| -9.1
| -10.5
| -11.3
| -9.9
| -8.8
| -8
| -9.2
| -8.5
| -9
| -9.2
| -9
| -9.6
| -10.3
| -9.5
| -10.5
| -10.2
| -11.1
| -11.2
| -7.1
| -8.2
| -9.1
| -9.9
| -7
| -9.3
| -10.3
| -8.9
| -10
| -8.4
| -8.9
| -9.1
| -8.7
| -12
| -8.7
| -10
| -9.1
| -8.8
| -9.7
| -9.5
| -8.5
| -8.9
| -10.4
| -10.7
| -9.5
| -8.7
| -10.4
| -10.8
| -10.4
| -9.3
| -10.1
| -9.7
| -7.7
| -10.7
| -8.9
| -9.7
| -9.5
| -8.6
| 0.487437
|
OVKIYZXGCCAIJG-HXTKINSTNA-N
|
FC1=CC=C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3OC)C=C1
| -9.1
| -8.5
| -8.9
| -9.8
| -9.3
| -8
| -4.3
| -7.7
| -8.2
| -8.5
| -8.2
| -7.6
| -8.3
| -8.6
| -7.4
| -8.2
| -9.2
| -8.7
| -9.6
| -10.1
| -6.1
| -7.6
| -8.6
| -9.5
| -5.7
| -9
| -7.7
| -8.1
| -7.8
| -8.8
| -9.4
| -8
| -7.9
| -8.6
| -8.8
| -8.5
| -8.4
| -8.6
| -9.9
| -10
| -7.6
| -7.5
| -8.9
| -9.7
| -8.3
| -9
| -8.8
| -8.1
| -9.5
| -9
| -8.9
| -9.1
| -7.1
| -9.7
| -8.3
| -7.9
| -8.2
| -6.8
| 0.470857
|
SEBFKMXJBCUCAI-HKTJVKLFNA-N
|
C=1(C=C2O[C@@H]([C@H](C(C2=C(O)C1)=O)O)C=3C=CC4=C(O[C@@H]([C@H](O4)CO)C5=CC=C(C(=C5)OC)O)C3)O
| -9.7
| -10.5
| -9.2
| -10.7
| -9.8
| -9.5
| -5.8
| -9
| -9.2
| -8.6
| -9.8
| -8.6
| -9.1
| -7.9
| -10
| -9.1
| -9
| -8.7
| -11.1
| -12.4
| -7.2
| -9.5
| -8.7
| -10
| -6.2
| -9.4
| -9.5
| -7.8
| -6.4
| -8.2
| -9.6
| -9.3
| -9.1
| -8.9
| -9.1
| -9.7
| -9.4
| -9.5
| -10.3
| -9.7
| -9.4
| -8.2
| -10
| -10.2
| -7.7
| -9.5
| -9.3
| -11
| -9.3
| -8.8
| -10.6
| -10
| -8.3
| -10.5
| -9.1
| -6.1
| -8.8
| -9.7
| 0.3742
|
DKGZKTPJOSAWFA-LNNLXFCONA-N
|
C12(N(CNC1=O)C=3C=CC=CC3)CCN(CC2)CCCC(C=4C=CC(=CC4)F)=O
| -9.5
| -8.9
| -9.8
| -10.2
| -10.5
| -9.4
| -8.4
| -7.9
| -10
| -8.1
| -8.7
| -8.1
| -8.1
| -9.6
| -8.7
| -9
| -9.9
| -9.1
| -10.2
| -9.9
| -7.3
| -8.4
| -9.6
| -9.8
| -7.6
| -9.1
| -9.1
| -8.5
| -10.5
| -7.9
| -9.4
| -8.4
| -9.1
| -9.8
| -7.9
| -9.1
| -8.2
| -8.9
| -9.1
| -10.3
| -8.1
| -8.4
| -10.3
| -10.1
| -10.1
| -9.3
| -10.8
| -9.7
| -9.9
| -9.6
| -10.1
| -8.8
| -8.9
| -10.2
| -9.3
| -10.4
| -9.1
| -9.7
| 0.763448
|
UOVCGJXDGOGOCZ-GWZBNUJDNA-N
|
ClC1=C(C2=NC3=C(NC=4C2=CC(F)=C(OC)C4)NN=C3C)C=CC=C1
| -9
| -8.7
| -8.2
| -10.4
| -9.1
| -8
| -5.5
| -7.8
| -9.7
| -8.9
| -8.3
| -7.8
| -7.5
| -9.4
| -7.1
| -8.6
| -9.6
| -9.1
| -9.4
| -10.3
| -9.2
| -6.8
| -8.5
| -9.2
| -6.8
| -8.5
| -8.2
| -8.2
| -7.8
| -8.5
| -9
| -8.6
| -7.9
| -9.2
| -10.6
| -6.7
| -7.7
| -8.4
| -9.6
| -11.9
| -7.7
| -7.2
| -9.6
| -10.2
| -9.6
| -8.4
| -9.2
| -8.3
| -9.6
| -8.3
| -9.5
| -8.7
| -7.9
| -8.3
| -9
| -5.9
| -8.7
| -7
| 0.544729
|
PWOLMKFYMNYRTP-XHOAKPMWNA-N
|
C1(C=C[C@@]2([C@]3([C@H](C[C@@]4([C@]([C@@H](C[C@H]4[C@@H]3CC=C2C1)O)(C(C=O)O)O)C)O)F)C)=O
| -8.2
| -7.3
| -7.6
| -8.6
| -8
| -8.8
| -5.6
| -6.9
| -9.1
| -6.9
| -8
| -7.3
| -7.3
| -7.1
| -7.1
| -9
| -10.3
| -8.1
| -9.8
| -9.3
| -6.6
| -6.6
| -8.5
| -8.4
| -7.3
| -7.9
| -7.7
| -6.9
| -10
| -7.5
| -7.4
| -8.1
| -8.7
| -7.5
| -7.4
| -6.3
| -6.7
| -7.6
| -8.3
| -8.2
| -7.4
| -7.3
| -9
| -9.2
| -9.8
| -7.8
| -7.4
| -9.5
| -7.8
| -7.3
| -9.1
| -6.4
| -8
| -8.2
| -8.2
| -7.6
| -7.6
| -7.2
| 0.403208
|
CLEGDJQQHUTCOW-BDGWVKIONA-N
|
ClC1=NC(=NC(C=2C3=C(NC2)N=CC=C3)=C1)NC4CCCCC4
| -9.2
| -9.1
| -8.8
| -9.4
| -9.1
| -8.8
| -9.2
| -7.5
| -9.3
| -7.2
| -8.7
| -8.2
| -7.2
| -8.9
| -8.8
| -8.6
| -8.9
| -9
| -9.7
| -10.5
| -9.2
| -8
| -8.7
| -9.2
| -6.4
| -9
| -9.3
| -8
| -9.3
| -8.1
| -9.1
| -8.6
| -8.3
| -8.6
| -9.6
| -8.9
| -8.3
| -9
| -9.9
| -9.8
| -7.4
| -8.1
| -10.3
| -10
| -9.2
| -8.8
| -8.8
| -9.4
| -10.3
| -8.4
| -10.9
| -9
| -8.9
| -9.5
| -8.7
| -9.2
| -8.7
| -7.1
| 0.698818
|
MIKAKZKNMYZLDX-UYBDAZJANA-N
|
S(=O)(=O)(N(C1CC1)CC2=CC=3N4C(C(O)=NC3C=C2)=CC=C4)C
| -8
| -8.8
| -7.8
| -8.6
| -7.7
| -7.5
| -8.2
| -7.3
| -8.5
| -7.2
| -7.9
| -8.2
| -7.1
| -8.6
| -8.2
| -7.2
| -7.9
| -7
| -9.2
| -8.9
| -7.9
| -7.8
| -7.8
| -8.3
| -7.6
| -8
| -8.1
| -7.4
| -7.8
| -7.6
| -8.4
| -7.7
| -6.9
| -7.1
| -7.5
| -7.3
| -7.8
| -8.2
| -8.5
| -9.4
| -6.3
| -7.3
| -8.5
| -8.1
| -8.8
| -7.8
| -8
| -8.3
| -8.2
| -7.4
| -8.4
| -8.6
| -7.1
| -8.8
| -7.8
| -9.2
| -7.6
| -6.6
| 0.79445
|
MPVGZUGXCQEXTM-BQYZHPQKNA-N
|
C1=CC(=CC=C1NC(=O)NC2=C(C=CC(=C2)C)F)C3=C4C(=CC=C3)NN=C4N
| -10
| -11.5
| -10.7
| -11.9
| -12.3
| -9.6
| -11
| -8.3
| -9.3
| -8.9
| -10.2
| -11.1
| -8.8
| -11.3
| -9.4
| -10.2
| -10.6
| -9.8
| -10.9
| -12.2
| -7.4
| -9
| -9.7
| -10.7
| -7.2
| -10.1
| -9.9
| -9.4
| -10.5
| -8.7
| -9.1
| -9.7
| -11.4
| -11.7
| -10.2
| -10
| -9.2
| -9.2
| -10.6
| -10.6
| -8.3
| -9.1
| -11.1
| -10.8
| -9.7
| -9.5
| -11.3
| -11.3
| -11.3
| -9.6
| -11.1
| -10.6
| -9.5
| -9.5
| -9.7
| -11.4
| -8.9
| -10.8
| 0.409856
|
JZTOUVBEZONDKA-GJCIOOLPNA-N
|
O=C(N)C1=NC=C(N=C1NC=2C=C(C=CC2)C)NC3C(N)CCCC3
| -9.1
| -9
| -9.1
| -10
| -9.2
| -8
| -6.1
| -8.3
| -9.6
| -8.6
| -9
| -8.1
| -7.9
| -9.2
| -7.7
| -7.7
| -8.8
| -9.3
| -9.3
| -10.4
| -8.1
| -7.7
| -8.8
| -9
| -6.2
| -9
| -9.2
| -6.8
| -8.8
| -8.5
| -9.1
| -8.3
| -8.6
| -9.2
| -10.2
| -9.5
| -7.6
| -8.3
| -9.1
| -11.3
| -7.4
| -8.4
| -9.1
| -9.5
| -9.1
| -8.4
| -8.2
| -8.4
| -9
| -8.7
| -9.3
| -9.4
| -8.2
| -9.4
| -8.7
| -6.7
| -7.8
| -6.9
| 0.662993
|
IUBSYMUCCVWXPE-UHFFFAOYNA-N
|
O(C1=CC=C(C=C1)CCOC)CC(O)CNC(C)C
| -6.9
| -7.2
| -6.9
| -7.1
| -7
| -6
| -7.5
| -5
| -6.8
| -6.3
| -5.8
| -7
| -5.9
| -7.8
| -6.9
| -6.3
| -6.1
| -6.7
| -6.5
| -7.5
| -6.3
| -6.2
| -6.1
| -6.5
| -6.4
| -6.5
| -6.7
| -6.4
| -7
| -6.3
| -6.6
| -6
| -7.1
| -7.5
| -7.2
| -6.7
| -6.4
| -5.8
| -6.6
| -7.7
| -5.2
| -5.8
| -6.5
| -6.5
| -6.5
| -6.7
| -6.7
| -6.4
| -7
| -6.3
| -6.5
| -6.9
| -6
| -6.9
| -6.4
| -7.4
| -5.8
| -7.3
| 0.71357
|
ZGUGWUXLJSTTMA-UHFFFAOYNA-N
|
N1(C2=C(C=CC=C2)SC=3C1=CC=CC3)CCCN(C)C
| -8
| -7.1
| -7.2
| -7.9
| -7.1
| -7.6
| -5.8
| -6.4
| -8.1
| -7.5
| -6.7
| -6.2
| -6.3
| -8.2
| -6.6
| -7.1
| -7.2
| -6.7
| -7.3
| -8.1
| -7.7
| -6.8
| -7
| -6.9
| -7.1
| -7.6
| -8
| -7.8
| -7.3
| -7.1
| -6.9
| -6.8
| -6.4
| -6.6
| -9.1
| -7.2
| -6.9
| -7.5
| -8
| -9.6
| -6
| -6
| -7.9
| -7.6
| -7.7
| -6.6
| -7.6
| -6.9
| -7.3
| -6.5
| -7.1
| -8.1
| -6.9
| -7.5
| -7.2
| -7.6
| -6.5
| -5.5
| 0.828858
|
QZUDBNBUXVUHMW-UHFFFAOYNA-N
|
ClC=1C=C2N=C(N3CCN(CC3)C)C4=C(NC2=CC1)C=CC=C4
| -8.1
| -8.8
| -8.8
| -8.5
| -8.7
| -7.8
| -5.5
| -7
| -8.9
| -7.7
| -7.2
| -7.8
| -7.5
| -8
| -6.9
| -8.7
| -8.7
| -8.7
| -9.2
| -9.8
| -7.1
| -8
| -8.8
| -8.7
| -6.8
| -9
| -8.1
| -7.4
| -7.9
| -8
| -8.7
| -8.4
| -7.6
| -8.6
| -8.8
| -6.6
| -8
| -8.9
| -9.3
| -9.6
| -7
| -7
| -9.3
| -9.8
| -9.8
| -8.8
| -8.6
| -8.3
| -9
| -9.2
| -9.2
| -8.2
| -7.5
| -9.4
| -8.7
| -6.7
| -8.3
| -7
| 0.800122
|
QPFYXYFORQJZEC-BKQDAPJRNA-N
|
N=1C(=C(/N=N/C=2C=CC=CC2)C=CC1N)N
| -7.2
| -8.4
| -7.5
| -8.3
| -7.9
| -7.3
| -7.7
| -6.3
| -8
| -7.4
| -7.1
| -8.3
| -6.7
| -8
| -7.7
| -6.8
| -7.2
| -7.7
| -7.3
| -8.7
| -7.7
| -6.7
| -7
| -7
| -7.6
| -7.3
| -7.8
| -7.6
| -7.2
| -6.8
| -7.3
| -7.1
| -7.8
| -8.9
| -8
| -7.5
| -7
| -6.5
| -8
| -8.8
| -5.9
| -6.6
| -7.4
| -7.9
| -8
| -7.5
| -8.8
| -7.4
| -7.3
| -7.6
| -7.6
| -7.4
| -6.8
| -7.7
| -7
| -7.7
| -7.3
| -7.7
| 0.751168
|
DKXHSOUZPMHNIZ-YHMJCDSINA-N
|
C1C=2NC(=CC2C(NC1)=O)C=3C=CN=CC3
| -7
| -8.3
| -8.3
| -8.1
| -8.5
| -7.7
| -7.3
| -6.2
| -8
| -7.7
| -7.5
| -8.5
| -6.7
| -7.9
| -8
| -7.2
| -7.4
| -7.9
| -8.2
| -8.4
| -7.3
| -7.3
| -7.6
| -7.2
| -7.9
| -7.2
| -8.2
| -7.7
| -7.8
| -7
| -7.7
| -7.3
| -7.8
| -8.6
| -8.2
| -7.5
| -7.2
| -7.2
| -8.2
| -9.1
| -6.1
| -6.9
| -7.5
| -7.8
| -8.1
| -7
| -8.4
| -7.7
| -7.5
| -7
| -8.3
| -7.7
| -6.8
| -7.7
| -7.2
| -8.1
| -6.8
| -8
| 0.751108
|
FPCCSQOGAWCVBH-LQFNOIFHNA-N
|
FC=1C=CC(C(=O)C2CCN(CC2)CCN3C(=O)C4=C(NC3=O)C=CC=C4)=CC1
| -8.2
| -8.4
| -9.9
| -10.4
| -10.7
| -8.7
| -7.3
| -7.8
| -10.5
| -9.8
| -8.7
| -9.7
| -8.8
| -9.4
| -8.7
| -9
| -9.5
| -9.2
| -10.7
| -11.4
| -9.1
| -8.3
| -9.4
| -9.9
| -6.8
| -8.9
| -10.1
| -8.8
| -10.5
| -8.1
| -9.3
| -8.2
| -10
| -10.2
| -9.2
| -9.4
| -8.9
| -9
| -9.8
| -9.9
| -8.2
| -8.9
| -10.2
| -10.1
| -10.8
| -9.9
| -10.3
| -9.9
| -9.4
| -10.2
| -9.8
| -9.6
| -8.2
| -10.2
| -9.7
| -11.4
| -9.7
| -9.2
| 0.673576
|
GZUITABIAKMVPG-UHFFFAOYNA-N
|
C1(=C(SC=2C1=CC=C(O)C2)C=3C=CC(=CC3)O)C(C=4C=CC(=CC4)OCCN5CCCCC5)=O
| -10.2
| -8.5
| -9.9
| -10.2
| -10.4
| -8.3
| -5.5
| -8
| -9.5
| -9.3
| -9.8
| -8
| -8.7
| -9.7
| -8.4
| -8.5
| -10.1
| -9.3
| -10
| -11.5
| -6.2
| -7.6
| -9.2
| -9.9
| -5.4
| -8.2
| -8.5
| -10.8
| -8.9
| -8.9
| -8.6
| -9
| -9.2
| -10
| -8.2
| -9.4
| -9.6
| -8.9
| -10.4
| -9.4
| -7.1
| -7
| -10.6
| -9.9
| -8.5
| -8.9
| -10.9
| -8.5
| -10.1
| -9.1
| -10.5
| -8.6
| -8
| -9.5
| -9
| -9.6
| -8.9
| -7.7
| 0.318664
|
ICKFFNBDFNZJSX-UHFFFAOYNA-N
|
ClC1=CC=C(CN(CCN(C)C)C2=NC=CC=C2)C=C1
| -7.6
| -7
| -7.9
| -7
| -7.6
| -7.1
| -6.1
| -5.9
| -7.8
| -7
| -7.1
| -6.6
| -6.4
| -7.4
| -6.7
| -6.3
| -6.9
| -8
| -7
| -7.7
| -7.7
| -6.5
| -6.7
| -6.6
| -7
| -6.6
| -7.4
| -7.4
| -7
| -7
| -7.3
| -6.7
| -6.9
| -7.6
| -8
| -7.4
| -6.5
| -6.2
| -8
| -9.1
| -5.8
| -6.1
| -7.3
| -7.7
| -7.6
| -7.1
| -7
| -7
| -7.1
| -6.6
| -7.2
| -7.5
| -6.7
| -7.5
| -6.6
| -8
| -6.3
| -7.6
| 0.813273
|
VNDWQCSOSCCWIP-NPQUBYNZNA-N
|
FC1=CC=2C(=C3NC(=NC3=C4C2C(O)=NC=C4)C(C)(C)C)C=C1
| -8.9
| -8.4
| -8.1
| -9.7
| -9.1
| -8.6
| -6.1
| -8.1
| -10.3
| -8.1
| -9.8
| -7.1
| -7.5
| -10
| -8.4
| -8.4
| -8.8
| -8.1
| -8.9
| -10.5
| -7.2
| -8.3
| -8.8
| -9.1
| -6.9
| -9.7
| -9
| -6.9
| -8.1
| -8.6
| -10.2
| -8.6
| -8.4
| -8.2
| -9.9
| -6.8
| -8.5
| -8.6
| -10.4
| -10.7
| -7.7
| -7.3
| -9.4
| -9.6
| -8.1
| -8.5
| -8.8
| -8.6
| -9.7
| -8.5
| -9.2
| -9.8
| -8.7
| -9.7
| -8.8
| -8.5
| -8.4
| -6.7
| 0.473034
|
WYQIPCUPNMRAKP-OGFBBPHCNA-O
|
[N+]=12C(=C3NC=4C=CC=CC4C3=CC1)C(=O)C=5C2=CC=CC5
| -8.6
| -11.4
| -8.7
| -9.9
| -9.9
| -10.1
| -8.5
| -8
| -9.4
| -9.8
| -8.9
| -8.6
| -7.3
| -9.7
| -10.7
| -9.2
| -8.7
| -8.9
| -10.2
| -11.4
| -9.9
| -8.1
| -9.3
| -9.4
| -9.6
| -9.3
| -11.2
| -8.8
| -10
| -9
| -9.8
| -9.2
| -8.7
| -12.3
| -11.1
| -10.3
| -8.4
| -8.5
| -9.9
| -10.2
| -7.3
| -9
| -10
| -9.6
| -9.7
| -8.8
| -9.8
| -9.4
| -9.5
| -8.3
| -10.3
| -9.6
| -8.3
| -11
| -9.2
| -10.1
| -8.9
| -8.7
| 0.431552
|
BZEWSEKUUPWQDQ-UHFFFAOYNA-N
|
N1(CCC(C2=CC=C(C=C2)OCCCC)=O)CCCCC1
| -7.9
| -8
| -7.4
| -7.7
| -8
| -6.9
| -8.8
| -5.6
| -7.5
| -7
| -6.7
| -8
| -6.5
| -8.6
| -8.1
| -6.9
| -7.4
| -7.5
| -7
| -8.4
| -7.4
| -6.8
| -7
| -6.8
| -7.1
| -7.2
| -8.2
| -7.1
| -7.7
| -6.7
| -6.9
| -6.9
| -7.7
| -8
| -7.6
| -7.1
| -7
| -6.7
| -7.6
| -8.5
| -5.9
| -6.4
| -7.7
| -7.4
| -8
| -6.8
| -8.3
| -7.3
| -7.8
| -7.3
| -7
| -7
| -7
| -7.4
| -6.8
| -9
| -7.3
| -7.7
| 0.536338
|
UQPMANVRZYYQMD-YZEALUEINA-N
|
C=1(NC=2C=CC(=CC2)F)C=3C(=NC=NC3NN1)N
| -7.4
| -9.5
| -8.8
| -9
| -8.7
| -8.6
| -8.4
| -6.8
| -8.7
| -8
| -7.7
| -9.5
| -7.5
| -8.6
| -8.9
| -7.5
| -7.8
| -8.6
| -8.2
| -9.4
| -8.7
| -7.6
| -7.6
| -8.1
| -8.4
| -8
| -8.4
| -8.4
| -8.3
| -7.6
| -8.1
| -8.1
| -8.5
| -10.2
| -8.9
| -8.1
| -7.1
| -7.3
| -8.7
| -9.5
| -6.6
| -8
| -8.3
| -8.2
| -8.5
| -8
| -9.8
| -8.3
| -8.6
| -8.5
| -9.1
| -8.5
| -8
| -8.8
| -7.9
| -8.6
| -8.1
| -8.9
| 0.639012
|
ZDEJZKULWCZIHL-QWOVJGMINA-N
|
C=1C=NC=2N(C=C(C=3C(NC(C3C4=CN=CC=N4)=O)=O)C2C1)CCCO
| -7.9
| -7.7
| -7.1
| -8.9
| -8.3
| -7.4
| -6
| -7.3
| -9.2
| -7
| -8.4
| -7.6
| -7.8
| -8.5
| -5.9
| -7.6
| -8.3
| -7.3
| -8.6
| -9.6
| -8.1
| -6.4
| -7.9
| -8.5
| -6
| -7.7
| -7.4
| -6.8
| -8.1
| -8.5
| -8.1
| -8.1
| -7
| -6.7
| -6.9
| -8.1
| -7.3
| -7.9
| -9.5
| -10
| -7.4
| -6.2
| -8.3
| -8.5
| -7.4
| -7.8
| -7.5
| -8.6
| -8.7
| -7.7
| -8.8
| -9
| -6.9
| -9.1
| -8.1
| -7.3
| -7.8
| -6.2
| 0.658716
|
NYMGNSNKLVNMIA-XWKXFZRBNA-N
|
O=C(NNC(C)C)C=1C=CN=CC1
| -6.1
| -6.6
| -6.9
| -6.6
| -6.6
| -6
| -6.6
| -5.2
| -6.4
| -6.7
| -5.9
| -6.5
| -6
| -7
| -6.3
| -5.5
| -6.1
| -6.8
| -6.8
| -6.6
| -5.9
| -6.1
| -5.9
| -6.2
| -6.4
| -6.2
| -6.4
| -6.4
| -6.4
| -5.9
| -6
| -5.6
| -6.4
| -7.4
| -6.8
| -6.4
| -6.3
| -5.9
| -6.1
| -7
| -5.4
| -5.7
| -6.1
| -6.3
| -6.3
| -5.9
| -6.5
| -6.1
| -6.5
| -6.3
| -6.4
| -6.2
| -5.7
| -6.4
| -5.6
| -6.6
| -6.1
| -6.9
| 0.672265
|
WGSPDZRJWDJTFY-QWOVJGMINA-N
|
C1=CC=C2C(=C1)C=CC(N3C(=NN=C3C=4C=CN=CC4)S)=C2
| -7.8
| -7.8
| -7.9
| -8.9
| -9.4
| -7.4
| -5.5
| -7.1
| -8.8
| -8.8
| -9.4
| -7.3
| -7.6
| -9.6
| -6.8
| -7.7
| -9.2
| -8.7
| -9.1
| -9.7
| -9.3
| -6.5
| -8.2
| -9.1
| -5.8
| -8.2
| -7.3
| -8.7
| -8.3
| -8
| -8.8
| -7.9
| -7.9
| -8.6
| -10.6
| -7.2
| -7.5
| -8.1
| -9.5
| -11.4
| -6.6
| -7.4
| -8.9
| -9.6
| -9.5
| -8.3
| -8.7
| -7.4
| -8.2
| -8.2
| -8.4
| -9
| -7.2
| -9
| -8.1
| -6.7
| -7.7
| -6.8
| 0.573277
|
UQRORFVVSGFNRO-UTINFBMNNA-N
|
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC
| -5.8
| -6.1
| -6.4
| -6.3
| -5.6
| -5.8
| -5.8
| -5.6
| -6.1
| -6.5
| -5.4
| -5.4
| -4.8
| -5.5
| -4.7
| -5.3
| -5.6
| -5.5
| -6.1
| -6.3
| -5.8
| -4.5
| -5.4
| -6
| -5.8
| -5.8
| -5.7
| -6.2
| -5.7
| -5.6
| -5.5
| -5.2
| -5.4
| -6.3
| -5.8
| -5.8
| -5.1
| -4.8
| -5.7
| -6.5
| -4.9
| -5.3
| -5.5
| -5.6
| -6.3
| -6
| -6.1
| -5.6
| -5.9
| -5.9
| -6.3
| -6.1
| -5.3
| -5.6
| -5.4
| -5.4
| -5.6
| -5.1
| 0.464574
|
STJMRWALKKWQGH-UHFFFAOYNA-N
|
C=1(C(=CC(=CC1Cl)C(CNC(C)(C)C)O)Cl)N
| -6.4
| -6.8
| -7.6
| -7.6
| -7.4
| -6.6
| -7.3
| -5.4
| -6.9
| -6.5
| -6.8
| -6
| -6.2
| -6.7
| -6.1
| -6
| -6.6
| -6.4
| -6.8
| -7.6
| -6.6
| -5.8
| -6.1
| -6.3
| -6.8
| -6.9
| -7.2
| -6.6
| -6.6
| -6.4
| -6.6
| -6.3
| -6.6
| -7
| -7.4
| -6.7
| -6
| -6.3
| -6.6
| -7.6
| -5.7
| -5.8
| -7
| -6.5
| -6.7
| -6.6
| -6.5
| -6.7
| -6.9
| -6
| -7.4
| -6.7
| -6.2
| -7.5
| -6.2
| -7.4
| -6.2
| -6.8
| 0.744293
|
UJLAWZDWDVHWOW-GPQMBLKYNA-N
|
N=1C=NC=2NC=CC2C1N(C3CN(CCC3C)C(=O)CC#N)C
| -7.6
| -7.3
| -8
| -7
| -8.3
| -7.3
| -5.7
| -7.6
| -9
| -6.5
| -6.8
| -6.8
| -7.1
| -7.3
| -6.2
| -6.2
| -7.9
| -6.6
| -8.5
| -7.7
| -7.8
| -6.4
| -7.4
| -7.4
| -6.6
| -6.2
| -7.1
| -6.1
| -8.6
| -6.6
| -7
| -7.4
| -7.1
| -6.4
| -6.5
| -7.5
| -7.5
| -7
| -7.2
| -7.4
| -6.1
| -6.4
| -8.1
| -7.9
| -7.4
| -7.4
| -7.2
| -7.2
| -8.6
| -6.3
| -7.6
| -6.5
| -7
| -8.2
| -7.5
| -7.7
| -6.9
| -6.8
| 0.928451
|
YCDXAGIFQVBTDC-LELJVTLKNA-N
|
C1(C2=CN(CCCN3C=NC=C3)C4=C2C=CC=C4)C(C(=O)NC1=O)=NC5=CC=CC=C5
| -9.7
| -7.5
| -7.1
| -8.2
| -9.4
| -7.8
| -5.9
| -8.2
| -9.7
| -8.1
| -7
| -7.5
| -7.6
| -9.3
| -7.1
| -7.4
| -9.8
| -8.3
| -10
| -9.4
| -7.7
| -6.8
| -9.2
| -9.3
| -5.7
| -8.8
| -8.2
| -7.6
| -8.2
| -7.3
| -8.7
| -8.6
| -7.2
| -7.7
| -6.7
| -8.2
| -7.6
| -9
| -9
| -8.9
| -7.7
| -7.2
| -9.6
| -9.8
| -9.8
| -8.4
| -8
| -8.2
| -8
| -8.1
| -9.5
| -6.8
| -8.1
| -9
| -8.1
| -6.8
| -8.8
| -6.8
| 0.493657
|
NCMSRMUUNYMIRV-FIQALSBPNA-N
|
O[C@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)CC(=O)CC4)C)[C@@H](O)C2)CC1)C)C(=O)COC(=O)CCC(=O)O
| -8
| -8.1
| -9
| -8.7
| -10.1
| -7.8
| -0
| -8.1
| -9.2
| -6.1
| -8.5
| -7.7
| -7.5
| -8.4
| -7.4
| -8.6
| -9.4
| -8.6
| -10
| -10.9
| -6.8
| -7.3
| -9.4
| -9.1
| -6.9
| -9.2
| -8.7
| -7.8
| -9.1
| -8.6
| -8.7
| -8
| -7.4
| -8.5
| -8.4
| -7.5
| -7.1
| -9.2
| -8.6
| -8.7
| -7.5
| -8.2
| -9
| -9.5
| -9.5
| -9.1
| -8.3
| -9.5
| -9.2
| -8.2
| -9.9
| -8
| -8.8
| -8.5
| -8.8
| -10
| -8.8
| -7.4
| 0.403371
|
QTCFYQHZJIIHBS-QWOVJGMINA-N
|
C1=CC2=C(N=C(N2CCN3CCOCC3)NC(=O)C=4C=CC=C(C4)N(=O)=O)C=C1
| -10
| -9.3
| -10.1
| -9.7
| -9.8
| -8.1
| -6
| -8.2
| -8.8
| -9.5
| -8.1
| -7.4
| -8.5
| -9.4
| -8.7
| -8.7
| -9.2
| -8.9
| -10.5
| -10.7
| -7.9
| -8
| -9.2
| -9.5
| -6.5
| -9.1
| -9.6
| -9.6
| -7.9
| -8.9
| -9.2
| -8.2
| -8.4
| -10
| -8.7
| -8.8
| -8.6
| -8.7
| -8.9
| -9.7
| -7.8
| -8.5
| -9.9
| -9.6
| -9.8
| -9.7
| -9.2
| -8.5
| -10.2
| -9.3
| -10.2
| -9.4
| -8.6
| -9.6
| -8.4
| -8.3
| -9.2
| -9
| 0.508232
|
SVJQCVOKYJWUBC-DHZGKUAONA-N
|
C=1(C(=C(C=C(C1Br)Br)/C=C/C(=O)O)Br)Br
| -6.1
| -7.5
| -5.6
| -7.3
| -6.5
| -6.9
| -6.5
| -6.1
| -7.3
| -6.7
| -6.5
| -5.4
| -5.9
| -7.9
| -6.5
| -6.5
| -6.4
| -6.2
| -6.7
| -7.8
| -6.5
| -6.8
| -6.5
| -6.5
| -6.1
| -6.4
| -7.5
| -5.7
| -7.3
| -6.8
| -7
| -6
| -5.9
| -6.4
| -6.9
| -6.2
| -5.9
| -6.7
| -7.6
| -8.3
| -5.4
| -6.2
| -7
| -7
| -6.9
| -6.1
| -6.8
| -6.5
| -6.8
| -6.1
| -6.3
| -7.3
| -6.3
| -6.9
| -6.3
| -7.6
| -5.7
| -5.7
| 0.387298
|
PUUDOHOMAWTIGQ-UHFFFAOYNA-N
|
C1(C(=C(C(C2=CC=CC=C12)=O)N3C(O)=CC=C3O)Cl)=O
| -7.9
| -9.2
| -7.6
| -7.9
| -8
| -8.3
| -8
| -6.5
| -8.4
| -8
| -7.8
| -7.3
| -7.2
| -9
| -7.6
| -7.6
| -7.6
| -8
| -8.7
| -8.8
| -8.6
| -6.5
| -8.1
| -8.1
| -8.5
| -8.1
| -8.4
| -8.4
| -8.5
| -8.1
| -8.3
| -7.8
| -7.5
| -7.9
| -8.8
| -9.2
| -6.8
| -7.2
| -8.6
| -10.5
| -6.8
| -7.7
| -8.3
| -8.3
| -8.4
| -8.3
| -8
| -7.6
| -8.1
| -7.2
| -8.1
| -8.7
| -7.1
| -9.1
| -8.2
| -8.3
| -7.3
| -8
| 0.844576
|
GXDALQBWZGODGZ-SREBMQDQNA-N
|
C=1C=C2N(C(=NC2=CC1)NC3CCN(CC3)CCC4=CC=C(C=C4)OC)CC=5C=CC(F)=CC5
| -10.3
| -9.6
| -9.4
| -10.4
| -11
| -10.1
| -5.9
| -8.5
| -10.7
| -8
| -9.2
| -9
| -8.4
| -10.3
| -9.1
| -9.4
| -9.9
| -9
| -10.2
| -11
| -7.2
| -8.7
| -9.4
| -11.5
| -7.3
| -9.1
| -9.9
| -9.3
| -9.6
| -9.6
| -9.3
| -8.7
| -9.1
| -10.5
| -8.7
| -9.1
| -8.5
| -9.1
| -9.9
| -10.7
| -8.4
| -8
| -10.5
| -11.2
| -10.2
| -10.4
| -10.7
| -10
| -10.2
| -10.4
| -11.2
| -9.1
| -9.1
| -10.2
| -9.4
| -10.3
| -9.1
| -11.4
| 0.386477
|
FQNFLNSVHWCZML-GZCIVNNFNA-N
|
C=1(N=C(C(=CN1)C(=O)N)NC2=CC(=CC=C2)C(F)(F)F)NCCN
| -8.1
| -8.8
| -8.6
| -9
| -8.5
| -8
| -8.9
| -7.9
| -9.3
| -6.9
| -8.3
| -9
| -7.6
| -9.3
| -7.3
| -7.9
| -8.1
| -9.3
| -8.9
| -9.2
| -8.9
| -7.5
| -8.6
| -8.9
| -6.2
| -8.7
| -9.4
| -6.6
| -8.3
| -8.3
| -8.8
| -7.9
| -8.2
| -8.7
| -8.8
| -7.6
| -7.9
| -8.1
| -8.6
| -10.9
| -7
| -8
| -8.2
| -8.8
| -8.9
| -8.1
| -8.4
| -7.9
| -8.7
| -8.4
| -9.4
| -8.5
| -7.5
| -8.8
| -8
| -7.9
| -7.9
| -7.6
| 0.635518
|
CZDUJGOCEPWCNA-UHFFFAOYNA-N
|
C=1(NC2=CC=C(OC(=O)CCC)C=C2C1)C(C=3NC=4C=CC=CC4C3)=O
| -9.8
| -10.3
| -9.4
| -10.5
| -10.4
| -8.8
| -9.8
| -7.6
| -8.9
| -8
| -8.3
| -9.1
| -7.7
| -10.2
| -9
| -8.7
| -9.2
| -8.9
| -9.9
| -10
| -7.3
| -8.4
| -9
| -9.3
| -7.3
| -8.4
| -9.1
| -8.6
| -9.9
| -8.5
| -8.7
| -8.5
| -10
| -10
| -8.6
| -9.3
| -9.2
| -8.5
| -9.3
| -9.9
| -7.5
| -8.3
| -9.8
| -9.3
| -9.9
| -9
| -10.7
| -9.9
| -10
| -9.4
| -9.2
| -9.1
| -8.7
| -9.5
| -8.5
| -10.6
| -9.3
| -9.7
| 0.315304
|
YAMAGACQNDAKFB-PKSOQXRJNA-N
|
BrC1=CC(NC2=NC=NC=3C2=CC=4N=CN(C4C3)C)=CC=C1
| -8.4
| -10
| -9.2
| -9.4
| -9.3
| -8.2
| -9.4
| -7.4
| -9.5
| -7.6
| -8.6
| -9.4
| -7
| -8.3
| -9.4
| -8.3
| -9.2
| -8.5
| -9.5
| -10.4
| -8.4
| -7.7
| -8.1
| -8.7
| -7.2
| -8.2
| -9.6
| -7.2
| -9.6
| -8.9
| -8.9
| -8.9
| -8.8
| -10.9
| -9.1
| -8.8
| -7.9
| -8.3
| -9
| -9
| -7.6
| -7.4
| -9.2
| -8.8
| -9.6
| -8.9
| -9.4
| -9.2
| -9.5
| -8.4
| -10.2
| -9.4
| -9.1
| -9.7
| -8.8
| -9
| -8.1
| -8.7
| 0.590737
|
QMBDONCHHMIWFJ-ULDHRCHENA-N
|
C=1C=CN2C(C1)=C(C(=N2)C3=CC=CC=C3)C=4C=C5C(=NN4)NN=C5O
| -9.5
| -9.3
| -9.1
| -10.9
| -9.6
| -9
| -6.6
| -7.6
| -10.8
| -10.2
| -10.3
| -8.1
| -9
| -10.6
| -8.1
| -8.3
| -9.8
| -8.7
| -10.4
| -11.5
| -8.3
| -7.6
| -9
| -9.6
| -6.6
| -9.7
| -8.7
| -10
| -7.8
| -10.1
| -9.8
| -9.4
| -8.5
| -9.4
| -12
| -9.8
| -8.4
| -8.6
| -11.2
| -12.6
| -7.6
| -8.4
| -10.3
| -9.8
| -10
| -9.2
| -9.2
| -8.6
| -10.2
| -8.8
| -9.6
| -10.1
| -8
| -10.1
| -9.3
| -7.4
| -9
| -7.8
| 0.519486
|
ADEBPBSSDYVVLD-UHFFFAOYNA-N
|
C1=2C(C(CC3CCN(CC3)CC4=CC=CC=C4)CC1=CC(=C(C2)OC)OC)=O
| -8.9
| -10.6
| -9.2
| -10.1
| -10.4
| -8.5
| -7.8
| -7.1
| -10.5
| -8.2
| -8.3
| -9.6
| -7.1
| -9.6
| -8.9
| -8.7
| -9.2
| -8.3
| -9.9
| -10
| -6.4
| -8
| -8.4
| -9.3
| -6.3
| -8.6
| -9.6
| -9
| -8.8
| -7.8
| -8.2
| -8.4
| -8.8
| -9.9
| -7.5
| -9
| -9.1
| -8.5
| -9
| -9.9
| -7.9
| -7.6
| -9.8
| -9.2
| -10.3
| -9.3
| -10.2
| -9.7
| -10.3
| -9.6
| -9.4
| -8.3
| -8.3
| -9.2
| -8.2
| -10.7
| -8.5
| -8.8
| 0.747461
|
KSOVGRCOLZZTPF-ALMNJQNZNA-N
|
FC=1C(NC2C(C3CC2C=C3)C(=O)N)=NC(NC4=CC(=C(N5CCN(CC5)C)C=C4)C)=NC1
| -9.5
| -10.6
| -9.6
| -10.8
| -11.5
| -8.5
| -4.2
| -8.4
| -9.6
| -8.4
| -9.2
| -9.7
| -8.3
| -8.1
| -8.5
| -9.1
| -9.8
| -9.1
| -9.2
| -10.9
| -6.8
| -7.5
| -8.9
| -9.3
| -6.3
| -9.1
| -8.3
| -8.1
| -8.9
| -8
| -9.4
| -9.5
| -9.6
| -10.1
| -8.7
| -9.7
| -8.4
| -9
| -10.2
| -10.3
| -8.1
| -8.8
| -10.2
| -10
| -9.6
| -9.4
| -11
| -10
| -10.5
| -8.6
| -10
| -9.8
| -8.2
| -10.1
| -9.1
| -8.9
| -8.9
| -8.4
| 0.580561
|
YBLWOZUPHDKFOT-XBTAAFKLNA-N
|
N(C(=O)NC=1C=C(N=C2C=CC=CC12)C)C=3C(=CC=C(C3)Cl)OC
| -9.7
| -8.3
| -9
| -9.1
| -9.2
| -8.5
| -10
| -7.3
| -8.7
| -8.1
| -8.8
| -7.9
| -9.2
| -9.7
| -8.2
| -8
| -8.3
| -7.9
| -9.4
| -9.5
| -7.1
| -8
| -8.9
| -8.9
| -8.1
| -8.8
| -8.1
| -8.1
| -8.8
| -8
| -9.5
| -8.5
| -8.1
| -10.2
| -7
| -9.7
| -8.2
| -8.1
| -8.7
| -9.3
| -8.1
| -7.6
| -9.8
| -9
| -9.7
| -8.8
| -9.1
| -9.4
| -9.3
| -8
| -9.8
| -9
| -7.5
| -8.4
| -8.3
| -10.1
| -7.8
| -8.9
| 0.715435
|
WZHJKEUHNJHDLS-SYVQQSHDNA-N
|
[C@H]1(CNC(OCC2=CC=CC=C2)=O)CN([C@@H]3CC4=CN(C=5C4=C([C@H]3C1)C=CC5)C)C
| -10.4
| -9.9
| -10.2
| -11
| -11
| -10.4
| -8.1
| -6.9
| -11.4
| -8.5
| -9
| -9.1
| -7.8
| -10.3
| -8.9
| -9.8
| -8.8
| -10
| -10.4
| -11.1
| -7
| -8.3
| -8.3
| -10.7
| -8.9
| -9.2
| -9.9
| -8.4
| -9.4
| -9.7
| -9.6
| -8.9
| -9.5
| -9.9
| -9.3
| -9.5
| -9.6
| -9.3
| -10.7
| -12
| -7.9
| -8.7
| -9.9
| -10.6
| -10
| -10.5
| -11.7
| -10.6
| -11.1
| -10
| -9
| -9.2
| -8.3
| -10.7
| -9.5
| -9.8
| -9.2
| -10
| 0.714491
|
BJGVEKQTRQBITB-XALHMSSBNA-N
|
C=1C(CC2=CC[C@@H]3[C@]([C@@]2(C)C1)(F)[C@@H](O)C[C@@]4([C@H]([C@@H](C[C@@H]34)C)C(C=O)O)C)=O
| -8
| -8.5
| -7.3
| -8.8
| -8.9
| -8.3
| -5.8
| -7.9
| -10.1
| -6.2
| -8.1
| -7.9
| -7.6
| -7.8
| -7.9
| -8.8
| -9.4
| -7.7
| -9.6
| -10.3
| -6.7
| -6.2
| -9
| -9.2
| -7.4
| -9.2
| -8.7
| -7.6
| -9.9
| -8.2
| -8.5
| -8.3
| -9
| -7.8
| -7.3
| -5.6
| -7
| -8.1
| -8.6
| -9
| -7
| -7.5
| -10.6
| -9.3
| -10.3
| -8.8
| -9.1
| -9.7
| -8.3
| -7.1
| -9.4
| -7.2
| -7.9
| -9
| -8.4
| -9
| -8.2
| -7.2
| 0.574064
|
BAARDDGSQHXDDB-UHFFFAOYNA-N
|
C1(C=2C=C(C=CC2)N(=O)=O)C(C(=NC(=C1C(OC(C)C)=O)C)C)C(OCCOC)=O
| -7.3
| -7.5
| -7.3
| -7.8
| -7.7
| -6.4
| -4.7
| -7
| -7.8
| -6.2
| -5.7
| -7
| -6.7
| -7.6
| -5.6
| -5.7
| -7.2
| -7.1
| -7.7
| -8.1
| -5.2
| -5.7
| -6.9
| -7.6
| -5
| -6.5
| -6.7
| -6.2
| -7.1
| -7.2
| -8.2
| -6.6
| -6.5
| -7.3
| -8.5
| -7.4
| -6.3
| -7.2
| -5.8
| -9.5
| -6.2
| -6.7
| -8
| -8.2
| -6.2
| -7.1
| -6.9
| -7.1
| -6.8
| -6.9
| -7.7
| -7.3
| -6.5
| -6.7
| -6.6
| -5.4
| -7.1
| -5.8
| 0.275306
|
UEQUQVLFIPOEMF-UHFFFAOYNA-N
|
N12C(C3=C(CC4=C1C=CC=C4)C=CC=C3)CN(CC2)C
| -8.1
| -8.6
| -7.5
| -9
| -8.7
| -8.2
| -4.9
| -6.8
| -10.2
| -8.9
| -7.7
| -8
| -7.6
| -8.7
| -6.9
| -7.6
| -8.8
| -8.5
| -8.6
| -9.4
| -8.3
| -6.4
| -8.1
| -8.9
| -6.2
| -7.9
| -8.8
| -9.1
| -8.6
| -7.3
| -8.5
| -8.3
| -8.6
| -7.7
| -7.7
| -6.3
| -8
| -8.1
| -8.4
| -9.1
| -7.1
| -6.1
| -9.5
| -9.3
| -9.7
| -7.4
| -8.3
| -7.7
| -8.5
| -8.1
| -8.5
| -8.7
| -7.6
| -8.7
| -8.9
| -7.7
| -7.6
| -7
| 0.721259
|
HXHWSAZORRCQMX-VPQZEOPVNA-N
|
C1(=NC=2C=CC(=CC2N1)SCCC)NC(=O)OC
| -7.5
| -7.9
| -7.7
| -7.7
| -7.4
| -6.7
| -7.5
| -6
| -7
| -6.5
| -6.8
| -7.7
| -6.1
| -7.8
| -7.5
| -6.7
| -7.1
| -7.2
| -6.8
| -7.9
| -7.2
| -7
| -6.9
| -7
| -7.2
| -7
| -7.5
| -6.2
| -7
| -7
| -7.3
| -6.4
| -7.5
| -8.7
| -7.8
| -7
| -6.6
| -6.5
| -7.1
| -7.9
| -5.9
| -6.6
| -7.3
| -6.9
| -7.7
| -7.5
| -7.8
| -6.9
| -7.3
| -7.1
| -8.2
| -7.3
| -6.8
| -7.1
| -6.5
| -8.1
| -6.8
| -7.6
| 0.832712
|
VKBFHTIUXUCYRQ-JFFCNQDWNA-N
|
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(C=CC4)C)C=C3)=C1)C(=NC=C2C5=CN(N=C5)CC(O)C)N
| -8.9
| -11.2
| -9.6
| -11
| -11.7
| -9.2
| -2.8
| -8.1
| -8.3
| -7.1
| -9.1
| -8.4
| -8.5
| -9.3
| -9
| -9.2
| -10.3
| -8.9
| -9.9
| -10.3
| -5.8
| -8.6
| -8.7
| -9.4
| -6.5
| -9.6
| -9.5
| -8.2
| -7.4
| -8.9
| -8.7
| -9.7
| -8.8
| -11.2
| -8.6
| -9.9
| -8.5
| -8.9
| -9.6
| -9.2
| -8.4
| -7.9
| -8.4
| -9.4
| -8.9
| -9.3
| -10.9
| -9.8
| -10.9
| -7.9
| -8.1
| -9.3
| -8.1
| -10.2
| -9.3
| -8.3
| -9.6
| -8.4
| 0.237994
|
ZRHRPGSSSVYBRG-UHFFFAOYNA-N
|
O1C(=NN=C1SCC2=CC(I)=CC=C2)C=3C=CN=CC3
| -8.6
| -9
| -8.2
| -8.6
| -8.6
| -7.3
| -8.9
| -6.6
| -8.4
| -7.5
| -7.7
| -8.5
| -6.9
| -9.5
| -7.8
| -7.7
| -8.1
| -7.9
| -8.9
| -9.3
| -7.8
| -7.3
| -7.7
| -8.5
| -6.4
| -7.8
| -7.9
| -7.4
| -8.4
| -8.1
| -7.8
| -7.5
| -8.5
| -8.6
| -8.4
| -8.4
| -8.1
| -7.6
| -8.3
| -9.2
| -6.7
| -7.1
| -8.3
| -8.6
| -9.1
| -8
| -8.5
| -8.2
| -8.4
| -8.4
| -8.4
| -8.1
| -8
| -8.5
| -7.4
| -9.4
| -7.9
| -8.4
| 0.493383
|
MCAHMSDENAOJFZ-IDNPHHEPNA-N
|
C=12C(=O)C(=CC(C1)=O)[C@@H]([C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=C(C)[C@@H]([C@@H](OC)C=CC=C(C)C(N2)=O)OC(=O)N)OC
| -7.3
| -7.3
| -6.2
| -4.8
| -5.1
| -8
| -4
| -6.9
| -5.9
| -6.4
| -6.5
| -7.5
| -6.7
| -6.8
| -6.6
| -5.4
| -6.6
| -7.3
| -8.5
| -5.3
| -5.4
| -5.6
| -6.6
| -5.3
| -5.3
| -5.9
| -6.4
| -6.3
| -3.7
| -5.4
| -5.7
| -6.7
| -6.7
| -6.8
| -6.8
| -5
| -6.5
| -8.5
| -6.1
| -6.4
| -6.9
| -6.1
| -6.1
| -10.1
| -5.1
| -7.9
| -6.7
| -6.8
| -6.3
| -6.3
| -3.7
| -6.6
| -5.8
| -6
| -6.2
| -5.1
| -7.4
| -5.9
| 0.372796
|
PDTYLGXVBIWRIM-UHFFFAOYNA-N
|
C1=NC(=C(N1C2CCNCC2)C=3N=C(N=CC3)OC)C=4C=CC(=CC4)F
| -8
| -8.1
| -8
| -8.7
| -8.4
| -7.9
| -5.6
| -7.5
| -9.5
| -8.9
| -7.8
| -8.1
| -7.5
| -9.4
| -7.7
| -7.8
| -8.2
| -8.1
| -9
| -9.7
| -8.9
| -6.8
| -8.3
| -8.3
| -6
| -8.7
| -9.5
| -8.6
| -8
| -7.9
| -8.9
| -8.1
| -8
| -7.5
| -9.4
| -9.7
| -7.5
| -7.4
| -9.5
| -9.8
| -6.8
| -7.2
| -9.5
| -8.9
| -8.8
| -8.6
| -9
| -8.2
| -8.1
| -8
| -8.8
| -8.1
| -8.8
| -8.7
| -8.5
| -8.8
| -7.7
| -6.7
| 0.780834
|
FFGUSRSMWFYKGK-SKKVRFOWNA-N
|
C1(=CC=C(C=C1)C2=CN=C3C(=N2)N(C(=N3)O)CCC4CCOCC4)C=5NN=CN5
| -8.9
| -10.5
| -8.8
| -10.5
| -10.4
| -9
| -7.6
| -8.8
| -9.8
| -7.5
| -9.4
| -8.4
| -8.2
| -10.2
| -9.2
| -8.5
| -9.2
| -9.4
| -10.5
| -10.6
| -7.8
| -8.3
| -8.9
| -9.8
| -6.7
| -9.4
| -9
| -8.6
| -9.5
| -9.1
| -9.3
| -9.1
| -10.3
| -10.8
| -8.9
| -10.1
| -8.4
| -9.1
| -10
| -10.3
| -7.9
| -8.8
| -9.8
| -9.6
| -9.3
| -9.3
| -9.6
| -9
| -9.4
| -8.7
| -9.8
| -9.5
| -8.7
| -9.7
| -9.4
| -7.7
| -8.4
| -8.5
| 0.537426
|
DWTNLZZEPSCAIH-CMLSCEPHNA-N
|
O=C(NC1=C2C(NC=C2)=NC=C1)C3CCC(CC3)C(N)C
| -8.3
| -8.3
| -8.5
| -8.2
| -8.4
| -7.8
| -7.2
| -6.4
| -8.4
| -8.1
| -8.3
| -7.8
| -7.7
| -7.8
| -6.7
| -8
| -7.6
| -6.5
| -8.6
| -8.9
| -8.4
| -7.3
| -7.2
| -7.6
| -8.6
| -7.9
| -8.2
| -8.5
| -7.9
| -7.2
| -8
| -7.9
| -7.4
| -7.3
| -7.4
| -7.7
| -6.3
| -7.7
| -8.4
| -8.9
| -6.2
| -6.9
| -8.8
| -8.6
| -8.8
| -8.1
| -7.2
| -8.1
| -9.3
| -6.9
| -8.9
| -8
| -7.2
| -8.1
| -7.8
| -9.3
| -7
| -7.4
| 0.810708
|
VMOVZKURWYNTLN-PJQSKVNONA-N
|
C=1(C)C=CC(C(=O)NC=2C=CON2)=CC1NC3=C4C=NN(C4=NC=N3)C5=CC=CC=C5
| -10.4
| -10.5
| -10.3
| -11.6
| -11.7
| -11.1
| -6.9
| -9.2
| -9.9
| -8.6
| -9.8
| -9.7
| -8.9
| -11
| -9.1
| -10.4
| -10.2
| -10.6
| -10.8
| -12.2
| -8
| -9.7
| -10.1
| -10.4
| -7
| -10.4
| -10.3
| -8.4
| -10.4
| -10.1
| -10.3
| -9.8
| -10.4
| -10.5
| -9.4
| -10.8
| -10.7
| -9.8
| -11.6
| -9.6
| -8.8
| -9.7
| -11
| -11.1
| -10.2
| -10.3
| -11.7
| -10.8
| -10.2
| -9.1
| -11.3
| -10
| -9.9
| -10.4
| -10.7
| -10
| -9.5
| -12
| 0.447671
|
NDDAHWYSQHTHNT-VNHAUOCNNA-N
|
C1=CC=CC=2N(C(CC12)C)NC(C3=CC(=C(C=C3)Cl)S(N)(=O)=O)=O
| -8.4
| -9.1
| -9.8
| -9.9
| -8.8
| -8.2
| -8.2
| -7.7
| -9.3
| -8.1
| -8.9
| -7.2
| -7.9
| -9
| -7.9
| -8.1
| -7.9
| -8.3
| -9.7
| -9.7
| -8.1
| -7.5
| -8.6
| -8.7
| -6.4
| -8.6
| -8.5
| -6.9
| -8.7
| -7.9
| -8.9
| -8.2
| -9.6
| -8.2
| -6.9
| -9
| -8.7
| -8.2
| -9.2
| -9.5
| -7.4
| -8.3
| -8.9
| -8.8
| -9.5
| -8.1
| -9.1
| -8.9
| -9.5
| -8.6
| -9.7
| -8.3
| -7.9
| -8.4
| -8.3
| -8.9
| -7.9
| -9.9
| 0.870525
|
IBAKVEUZKHOWNG-LQFNOIFHNA-N
|
C1(=CC=C2N=CN=C(C2=C1)NCCC3=CC=C(C=C3)OC4=CC=CC=C4)N
| -10.2
| -11
| -9.3
| -10.7
| -10.8
| -8.8
| -9.6
| -7.1
| -9.6
| -8.6
| -8.9
| -10.3
| -8.3
| -11.1
| -8.7
| -8.9
| -10
| -9.2
| -10
| -11.1
| -7.5
| -7.8
| -8.9
| -9.1
| -6.8
| -9.1
| -9
| -9
| -10
| -9
| -9.2
| -9.1
| -10.5
| -10.4
| -8.7
| -9.7
| -9.8
| -8.8
| -9.8
| -10.5
| -8.2
| -7.8
| -9.9
| -10.2
| -10.3
| -9.2
| -10.5
| -9.9
| -10
| -9.4
| -10.8
| -9.5
| -8.9
| -10.1
| -8.6
| -10.7
| -9.1
| -9.7
| 0.491669
|
WJNRPILHGGKWCK-WYCIUFAENA-N
|
ClC=1N=C(NC(C)C)N=C(NC(C)C)N1
| -6.3
| -6.2
| -7.1
| -6.7
| -6.4
| -5.8
| -6.4
| -5.3
| -6.2
| -6.5
| -5.5
| -6.4
| -5.3
| -6.2
| -5.6
| -5.6
| -6.1
| -6.1
| -6.1
| -6.6
| -6.9
| -4.9
| -6
| -6.3
| -5.7
| -6.1
| -6.3
| -6.4
| -6.5
| -6.1
| -5.9
| -5.8
| -6.2
| -6.6
| -6.6
| -6.4
| -6.3
| -5.7
| -5.9
| -7.4
| -5.2
| -5.5
| -6.4
| -6.5
| -6.3
| -6.4
| -6.2
| -6.4
| -6.7
| -5.6
| -6.4
| -6.2
| -5.8
| -5.9
| -6.1
| -7.2
| -6.2
| -7
| 0.828699
|
WYBGYJNIKOAPQI-LELJVTLKNA-N
|
FC=1C(C=2N=C3N(C2C4=NC(=NC=C4)NCC(CO)(C)C)C=CN=C3C)=CC=C(F)C1
| -8.2
| -8.8
| -9.3
| -10.1
| -9.2
| -8.2
| -6.4
| -7.6
| -8.7
| -8.9
| -8.6
| -7.9
| -8.2
| -8.6
| -7.2
| -8.6
| -9.7
| -9
| -9.8
| -9.8
| -7.1
| -7.7
| -9.2
| -9.7
| -6.3
| -9.1
| -9
| -8.4
| -6.7
| -9
| -9.7
| -8.8
| -7.8
| -8.9
| -9.6
| -8.5
| -8.7
| -8.6
| -10.4
| -9.9
| -7.9
| -7.5
| -8.9
| -9.8
| -8.6
| -9.3
| -9.1
| -8.5
| -9.6
| -8.7
| -9.5
| -9.7
| -7.4
| -9.7
| -9
| -8.2
| -8.4
| -7.4
| 0.488584
|
BTFHLQRNAMSNLC-UHFFFAOYNA-N
|
C=1C=C(Cl)C=C(Cl)C1OCCCN(C)CC#C
| -6.9
| -7.1
| -6.5
| -6.7
| -6.6
| -6
| -7.2
| -4.9
| -6.5
| -6.1
| -5.9
| -6.6
| -5.2
| -6
| -6.3
| -5.7
| -6.1
| -5.9
| -6.1
| -6.7
| -6.3
| -6
| -5.7
| -6.1
| -6.1
| -6.3
| -6.6
| -6.3
| -6.1
| -5.6
| -6.1
| -5.9
| -7
| -6.8
| -6.6
| -6
| -6
| -5.9
| -6
| -7.5
| -4.9
| -5.6
| -6.3
| -6.4
| -6.3
| -6.3
| -6.8
| -6.3
| -6.3
| -6
| -6.3
| -6.2
| -6
| -6
| -5.7
| -7.1
| -5.9
| -6.6
| 0.581496
|
FNKVMIBWGQCPFN-UHFFFAOYNA-N
|
C1(=C(N(C=2C=CC(=CC2)Cl)N=C1C3=CC=NC=C3)O)C=4C=CC(=CC4)F
| -8.5
| -7.7
| -8.5
| -9.5
| -9.5
| -8.3
| -7.4
| -8
| -9.6
| -8.9
| -9.6
| -7.8
| -7.7
| -9.1
| -8.4
| -8.2
| -8.8
| -8.3
| -9.1
| -10.9
| -9.3
| -7.6
| -8.6
| -8.5
| -6.1
| -8.4
| -9
| -7.6
| -8.1
| -9
| -9.3
| -8.7
| -7.4
| -8.9
| -8.1
| -9.2
| -8.8
| -8.5
| -10.7
| -10.3
| -7.1
| -7.6
| -9.9
| -9.9
| -10.2
| -9.1
| -9.8
| -8
| -9.5
| -8.6
| -9.2
| -9.5
| -8.6
| -10.2
| -8.6
| -6.4
| -8.3
| -7.5
| 0.549218
|
YOHYSYJDKVYCJI-BIHGAMHLNA-N
|
C(C1=CC(NC2=NC=NC(=C2)NC=3C=C(NC(C4CC4)=O)C=CC3)=CC=C1)(F)(F)F
| -10.7
| -10.8
| -10.6
| -11.4
| -10.7
| -9.7
| -8.9
| -8.9
| -11.2
| -8.6
| -9.3
| -10.5
| -7.9
| -10.3
| -9
| -9.4
| -10.1
| -10.4
| -10.8
| -11.3
| -7.3
| -9
| -10
| -11.1
| -6.9
| -9.7
| -9.8
| -10.3
| -9.8
| -9.9
| -9.3
| -8.6
| -10.3
| -11
| -10.7
| -10.3
| -10.4
| -9.8
| -9.9
| -12.5
| -8.2
| -9.4
| -11.2
| -10.7
| -10.2
| -9.1
| -11.1
| -10.1
| -10.2
| -10
| -10.1
| -9.6
| -9.4
| -10.7
| -9.3
| -10.1
| -9.4
| -10.4
| 0.509031
|
RCFJDVCRANOZEL-CEGNMAFCNA-N
|
C1C(CC2=CC[C@@H]3[C@@H]([C@@]2(C)C1)CC[C@]4([C@H]3CC[C@@]4(C(=O)C)O)C)=O
| -7.9
| -10.3
| -8
| -8.8
| -8.7
| -8.2
| -6.6
| -7.7
| -10.1
| -9.1
| -7.8
| -7.8
| -7.9
| -7.4
| -7
| -8.8
| -9.3
| -7.3
| -9.5
| -10.8
| -7.6
| -6.6
| -9
| -9.2
| -9.6
| -9
| -8.8
| -8.2
| -10.2
| -8
| -9.3
| -8.9
| -8.9
| -7.8
| -8.5
| -6.7
| -7.2
| -8.7
| -10.3
| -9.2
| -7.1
| -7.7
| -8.9
| -9.1
| -11.1
| -8.9
| -8.8
| -9.3
| -8.9
| -8.4
| -9.5
| -7
| -8.2
| -9.3
| -8.8
| -9.5
| -7.9
| -8.1
| 0.743296
|
XJJYJNMNYDNXNO-PKSOQXRJNA-N
|
N1C(=O)C=2C=C(C=3C=C(N=CC3)C=4C=CC=CC4F)NC2CC1
| -9.8
| -11.4
| -9.9
| -11
| -10.2
| -10.1
| -10.3
| -8.2
| -9.6
| -9.1
| -8.9
| -10.4
| -7.8
| -10
| -9.8
| -9.3
| -9.5
| -9
| -9.8
| -11.3
| -8.8
| -8.5
| -9.8
| -9.4
| -7.9
| -9.6
| -9.8
| -8.6
| -10
| -8.3
| -9.8
| -9.3
| -9.8
| -9.9
| -9.3
| -9.3
| -9.5
| -8.9
| -10.4
| -9.9
| -8.2
| -9.1
| -10.1
| -9.4
| -10.1
| -9.2
| -10.3
| -10
| -10.5
| -9.4
| -10.2
| -9.2
| -8.9
| -10.2
| -9.1
| -11.1
| -9.3
| -10.6
| 0.763786
|
RUZYUOTYCVRMRZ-PECIQRARNA-N
|
C=1(N=C(N)C=2C(N1)=CC(OC)=C(C2)OC)N3CCN(C(C4OC=5C=CC=CC5OC4)=O)CC3
| -8.4
| -11
| -8.8
| -10.5
| -11
| -9.1
| -5.5
| -8.1
| -8.6
| -7.7
| -8.8
| -8.4
| -9
| -7.5
| -8.3
| -8.7
| -9.4
| -9.3
| -10.1
| -10.2
| -6.5
| -8
| -9
| -10.1
| -6.7
| -9
| -9.7
| -8.2
| -8.2
| -8.6
| -8.5
| -9.6
| -8
| -8.9
| -9.1
| -7.9
| -8.7
| -9
| -9.3
| -8.9
| -8.1
| -8.3
| -10.2
| -10.4
| -7.2
| -9.2
| -8.8
| -9.7
| -10.4
| -7.6
| -10.4
| -9.9
| -8.1
| -8.7
| -9.4
| -6.7
| -9.2
| -8
| 0.633464
|
WUPUZEMRHDROEO-XBTAAFKLNA-N
|
C1(=CC=C2C(=C1)C(NC=3C=C(C=CC3)Br)=NC=N2)NC(CC)=O
| -8.8
| -9.7
| -8.7
| -9.1
| -9.4
| -8.4
| -7.6
| -7.2
| -9.2
| -7.6
| -8.2
| -8.1
| -6.6
| -9.7
| -8.5
| -8.4
| -9.2
| -8.2
| -9.2
| -9.9
| -7.1
| -8.3
| -8.2
| -9
| -6.5
| -8.6
| -9.3
| -7
| -9.2
| -8.4
| -9
| -8.4
| -8.4
| -10.2
| -8.7
| -8.8
| -8.3
| -8.2
| -9.6
| -11.1
| -7.8
| -8.2
| -9.3
| -9.7
| -9
| -8.6
| -10
| -8.2
| -9.3
| -9.1
| -8.5
| -9.2
| -8.2
| -9.4
| -8.1
| -8
| -8.1
| -8
| 0.709544
|
WPHKIQPVPYJNAX-PGPQIVGHNA-N
|
S1C2=C(C(C3=CC=C(NC(=O)NC=4C=C(F)C=CC4)C=C3)=C1)C(=NC=C2C5=CN(N=C5)CCO)N
| -8.5
| -10.2
| -9.3
| -10.8
| -11.8
| -9.1
| -5.7
| -7.6
| -8
| -6.8
| -9
| -8.6
| -7.5
| -8.7
| -8.9
| -8.4
| -10.3
| -8.8
| -9.8
| -9.6
| -6.8
| -8.3
| -8.4
| -9.1
| -6.6
| -9.3
| -8.9
| -8
| -7.7
| -8.6
| -8.6
| -9.2
| -8.3
| -9.6
| -8.6
| -9.2
| -9.9
| -8.8
| -9.7
| -8.9
| -8.5
| -8
| -9.4
| -8.9
| -8.8
| -9.2
| -10.7
| -9.7
| -9.8
| -7.9
| -8.8
| -9.4
| -7.7
| -9.5
| -8.9
| -8.3
| -9
| -9.7
| 0.26253
|
UPKJTHPZSTZJNH-CEGNMAFCNA-N
|
C1C(CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]4([C@H]3CC[C@]4(C#C)O)C)=O
| -8.4
| -9.8
| -7.3
| -9.2
| -8.5
| -8.3
| -5.8
| -7.1
| -9.5
| -6.7
| -8
| -7.5
| -7.6
| -8.2
| -6.7
| -7.4
| -8.2
| -6.7
| -8.7
| -9.9
| -7
| -7
| -8.8
| -8
| -8.4
| -8.8
| -8
| -7.5
| -10
| -7.3
| -7
| -8.4
| -8.4
| -7.2
| -7
| -7.5
| -7.4
| -8
| -9.2
| -8.3
| -6.8
| -7.2
| -9.4
| -9.1
| -10.7
| -7.8
| -8
| -9.3
| -8.2
| -8.1
| -9.2
| -6.9
| -8
| -9
| -8.4
| -10
| -8.4
| -7.7
| 0.544217
|
OCZRCBDLULTXDW-UHFFFAOYNA-N
|
C1(C(C(=C(C)N=C1C)C(=O)OC)C=2C(=C(Cl)C=CC2)Cl)C(=O)OCC
| -7.2
| -6.4
| -5.9
| -7.3
| -7.6
| -6.8
| -4.8
| -6.1
| -7.7
| -6.8
| -5.9
| -6.4
| -6.3
| -6.4
| -5.7
| -5.1
| -7.6
| -5.9
| -7.6
| -7.7
| -7.1
| -5.5
| -6.8
| -7
| -5
| -5.6
| -7
| -6.5
| -8
| -5.7
| -5.6
| -6.5
| -6.5
| -5.9
| -5.6
| -7.7
| -6.6
| -6
| -7.4
| -10.4
| -5.9
| -5.8
| -7.8
| -8.1
| -7.7
| -6.8
| -6.8
| -7.1
| -6
| -6
| -7.5
| -7.4
| -6.8
| -8
| -7.3
| -5.1
| -6.8
| -6.1
| 0.73101
|
NJCJBUHJQLFDSW-MPIMZMORNA-N
|
C=1(C(C2=CC(F)=C(C3=C2N(C1)CCS3)N4CCN(CC4)C)=O)C(=O)O
| -7
| -9.4
| -7.3
| -8.2
| -8.2
| -7.6
| -5.7
| -7.4
| -8.5
| -5.9
| -7.7
| -7.1
| -7.6
| -7.1
| -7.7
| -7.9
| -8.4
| -7.4
| -8.7
| -9.1
| -8.1
| -6.6
| -8.4
| -8.7
| -8.4
| -8.4
| -8.9
| -6.3
| -9.6
| -7.6
| -8.8
| -8.1
| -6.9
| -8
| -7.5
| -6.9
| -6.9
| -8
| -9.1
| -7.7
| -6.7
| -7.8
| -7.5
| -8.5
| -8.2
| -7.6
| -8.1
| -7.8
| -8.4
| -6.7
| -8.2
| -8
| -7.8
| -9.2
| -8.2
| -8.9
| -7.4
| -6
| 0.876132
|
IWUCXVSUMQZMFG-OHVMRBAQNA-N
|
N1(N=C(N=C1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
| -6.7
| -6.8
| -7.2
| -6.7
| -6.6
| -6.5
| -6.7
| -6.5
| -6.9
| -7.1
| -6.3
| -6.5
| -6.8
| -6.1
| -6.2
| -6.4
| -6.4
| -6.9
| -6.8
| -8.2
| -6.5
| -6.2
| -6.1
| -7.2
| -6.7
| -6.5
| -6.6
| -7.1
| -6.3
| -6.4
| -6.6
| -6.1
| -6.3
| -7.4
| -7.6
| -6.9
| -6
| -5.5
| -6.5
| -7.2
| -5.6
| -6.3
| -6.1
| -6.7
| -7.1
| -6.7
| -5.7
| -6.5
| -6.4
| -7.2
| -7.8
| -6.4
| -6
| -6.4
| -6.5
| -6.9
| -6.6
| -6.8
| 0.442842
|
INJOMKTZOLKMBF-KGJHZMDYNA-N
|
ClC1=C(CC(=O)N=C(N)N)C(Cl)=CC=C1
| -7
| -7.6
| -7.4
| -7.6
| -7.7
| -6.9
| -6.8
| -6.3
| -7.4
| -7.6
| -7.2
| -7.4
| -6.6
| -7.9
| -6.3
| -7
| -6.7
| -7.4
| -6.5
| -8.2
| -6.9
| -6.5
| -7.1
| -7.4
| -7.5
| -7.1
| -7.4
| -6.9
| -6.6
| -6.8
| -7.3
| -6.6
| -7.9
| -6.7
| -7.3
| -7
| -6.3
| -7.2
| -7.8
| -8.8
| -6
| -6.3
| -6.9
| -6.7
| -7.3
| -6.1
| -7.3
| -6.8
| -7.1
| -6.2
| -7.5
| -7
| -6.2
| -7.4
| -6.8
| -7.6
| -6.7
| -6.8
| 0.609725
|
RUKISNQKOIKZGT-UHFFFAOYNA-N
|
O=N(=O)C1=C(NC=2C=CC=CC2)C=CC=C1
| -7.7
| -8.2
| -7.4
| -8.4
| -8
| -7.1
| -7.9
| -6
| -7.8
| -7.4
| -7.2
| -7.8
| -6.4
| -8.3
| -7.5
| -6.6
| -7.3
| -8.1
| -8.1
| -8.3
| -7.6
| -7.9
| -6.7
| -7.1
| -7.4
| -6.9
| -8
| -7.5
| -7.1
| -7
| -7
| -6.8
| -7.6
| -7.6
| -8.2
| -7.4
| -7.3
| -7.7
| -8.1
| -8.7
| -6.1
| -7.1
| -7.7
| -7.6
| -7.8
| -7.6
| -8
| -7.3
| -8
| -6.7
| -7.5
| -7.6
| -6.7
| -7.5
| -7
| -8.2
| -7.2
| -7.8
| 0.629303
|
OTGJPAOGHQFBMI-YAQRNVERNA-N
|
S1(C2=C(SC=C2)C(C(N1C)C(NC3=NC=CC=C3)=O)=O)(=O)=O
| -7.8
| -7.9
| -7.2
| -7.5
| -8.3
| -7.7
| -5.3
| -6.8
| -8.4
| -7.2
| -7
| -7.4
| -7.1
| -7.5
| -7
| -6.6
| -7.8
| -7.4
| -8.2
| -8.7
| -8.4
| -6.3
| -7.6
| -7.6
| -6.5
| -6.6
| -8
| -7.3
| -7.6
| -8
| -7.3
| -6.8
| -7.1
| -8.3
| -6.6
| -8.2
| -6.6
| -7
| -7.6
| -9.2
| -6.3
| -7.4
| -8
| -8.6
| -8.6
| -7.8
| -6.7
| -7.1
| -7.3
| -8
| -8.3
| -6.4
| -7.8
| -8.3
| -6.7
| -8.2
| -8.1
| -6.6
| 0.823733
|
IMYVCWQAHSYYOO-PJQSKVNONA-N
|
C=1(C(=CC2=NC=NC(=C2C1)NC3=CC=C(C=C3)NC(C=4C=CC=CC4)=O)OC)OC
| -9.5
| -10
| -10.1
| -10.9
| -11.3
| -9
| -7.3
| -8.1
| -9.2
| -8
| -8.6
| -10
| -7.8
| -10
| -9.1
| -8.6
| -9.4
| -9.2
| -9.7
| -10.2
| -6.8
| -8.3
| -8.5
| -9.3
| -6.7
| -8.8
| -9.3
| -8.8
| -9
| -8.9
| -8.5
| -8.7
| -9.5
| -10.5
| -7.9
| -9.3
| -8.9
| -9
| -9.2
| -10.4
| -8.1
| -7.9
| -9.6
| -10
| -8.5
| -9
| -11.3
| -9.8
| -9.9
| -8.4
| -9.1
| -9.5
| -8.6
| -9.1
| -9.1
| -9
| -8.8
| -9.3
| 0.490313
|
RCYPVQCPYKNSTG-MPIMZMORNA-N
|
C=1(C=NC=CC1)CCNC2=NC(C(C3=NC=4C(S3)=CC=CC4)C#N)=CC=N2
| -8.9
| -8.5
| -8.7
| -9.5
| -10.1
| -9.5
| -8.8
| -7.6
| -9.1
| -7.8
| -8.2
| -9
| -7.5
| -9.3
| -8.3
| -8.1
| -9.2
| -8.9
| -9.5
| -9.9
| -7.5
| -7.7
| -8.7
| -9.4
| -6.3
| -8.1
| -8.2
| -8.3
| -9
| -8.4
| -8.2
| -7.6
| -8.9
| -9.4
| -7.7
| -9.3
| -8.9
| -8.5
| -8.6
| -10.3
| -7.8
| -8.6
| -9.2
| -9.1
| -8.9
| -9.2
| -9.8
| -9.4
| -9.5
| -9.5
| -9.6
| -8.7
| -7.9
| -8.7
| -7.8
| -10.2
| -8.7
| -8.9
| 0.553946
|
NHZLNPMOSADWGC-GPQMBLKYNA-N
|
S(=O)(=O)(NC=1N=C2C(=NC1)C=CC=C2)C=3C=CC(N)=CC3
| -8.8
| -9.5
| -8.8
| -9.4
| -9.1
| -8.4
| -8.5
| -7.1
| -8.6
| -8.2
| -7.8
| -8.3
| -7.2
| -8.3
| -8.5
| -7.6
| -8.3
| -7.7
| -8.4
| -9.5
| -8.7
| -7.1
| -7.7
| -8.4
| -8.1
| -8
| -8.2
| -8.1
| -8.5
| -7.7
| -8.4
| -7.6
| -8
| -9.8
| -9.6
| -8.8
| -7.9
| -7.3
| -8.4
| -10.1
| -7.1
| -7.6
| -8.6
| -8.6
| -9
| -8.4
| -9.3
| -8.4
| -9.2
| -7.7
| -8.4
| -8.8
| -7.6
| -8.3
| -8
| -8.8
| -8.3
| -8.4
| 0.720992
|
GDLIGKIOYRNHDA-UHFFFAOYNA-N
|
ClC1=CC=2N(CCCN(C)C)C=3C(CCC2C=C1)=CC=CC3
| -7.9
| -7.6
| -7.8
| -8.1
| -8.3
| -7.5
| -5.3
| -6.7
| -8.8
| -7.6
| -8.2
| -7
| -6.6
| -8.1
| -7.6
| -7.4
| -8
| -6.8
| -8.1
| -9.5
| -7.8
| -6.1
| -7.7
| -7.6
| -7
| -8.3
| -8.9
| -8.3
| -7.8
| -8
| -8.3
| -7.4
| -6.9
| -6.9
| -9.9
| -7.4
| -6.8
| -7.5
| -9
| -9.9
| -6.5
| -6
| -8.5
| -8.2
| -8.6
| -7.4
| -8.1
| -8
| -7.7
| -7.2
| -7.8
| -8.5
| -7.2
| -8.1
| -7.5
| -7.9
| -7
| -6.2
| 0.817874
|
OCJYIGYOJCODJL-UHFFFAOYNA-N
|
ClC1=CC=C(C(N2CCN(CC2)CC3=CC(=CC=C3)C)C4=CC=CC=C4)C=C1
| -10.9
| -8.3
| -9.6
| -10.2
| -10.6
| -9.3
| -6.8
| -8
| -9.9
| -9.3
| -8.8
| -8.6
| -7.6
| -9.3
| -7.9
| -8.1
| -9
| -7.9
| -9.8
| -11.5
| -7.6
| -8.4
| -8.7
| -9.5
| -6.5
| -8.8
| -8.3
| -10.5
| -8
| -9.3
| -9
| -8.8
| -11.1
| -9.1
| -9.7
| -8.8
| -8.4
| -8.6
| -10.2
| -10.6
| -7.3
| -7.7
| -10.5
| -10.3
| -10.4
| -9
| -9.9
| -8.8
| -9.8
| -9.7
| -9.6
| -9.2
| -7.8
| -9.3
| -8.5
| -8.3
| -9.1
| -8.2
| 0.562641
|
UBLFSMURWWWWMH-PKSOQXRJNA-N
|
C(CCC1=CC=C2C(C3=C(CC(N2)=O)C4=CC(=CC=C4N3)N(=O)=O)=C1)#N
| -8.7
| -10.1
| -8.3
| -10.2
| -10.3
| -8.8
| -5.7
| -7.9
| -9.8
| -8.6
| -8.6
| -8.3
| -7.7
| -9.6
| -7.8
| -9.2
| -8.9
| -9
| -9.7
| -10.8
| -9.1
| -9
| -9
| -9.9
| -6.9
| -9
| -8.9
| -7.4
| -9.6
| -8.3
| -9.6
| -9.1
| -7.7
| -8.9
| -9
| -7.9
| -8.2
| -8.8
| -10.5
| -9.1
| -7.6
| -8.3
| -9.7
| -9.8
| -9.9
| -9.1
| -9.6
| -9
| -9.8
| -9
| -10
| -9.8
| -8.5
| -9.5
| -8.9
| -8.5
| -8.8
| -7.9
| 0.556039
|
IRYFCWPNDIUQOW-UHFFFAOYNA-N
|
FC=1C=CC(C(=O)CCCN2CCN(CC2)C=3C(OC)=CC=CC3)=CC1
| -9.4
| -9.5
| -8.8
| -9.4
| -9.4
| -8.2
| -9
| -7.3
| -8.9
| -7.7
| -7.4
| -8.4
| -7.3
| -8.7
| -7.8
| -7.6
| -8.5
| -8.4
| -8.9
| -9.5
| -8.4
| -7.6
| -8.1
| -8.8
| -7.8
| -8
| -8.6
| -8.2
| -9.2
| -8.6
| -8.2
| -7.7
| -8.8
| -9.5
| -7.8
| -8.1
| -8.2
| -7.5
| -8.8
| -9.5
| -7.7
| -7.3
| -8.9
| -8.8
| -9.1
| -8.4
| -9.4
| -8.8
| -8.7
| -8.6
| -8.8
| -8
| -7.7
| -8.6
| -7.6
| -9.9
| -8.2
| -9.1
| 0.709627
|
WSPOMRSOLSGNFJ-VGOFMYFVNA-N
|
C(C/C=C\1/C=2C=C(C=CC2SC=3C=CC=CC31)Cl)N(C)C
| -8.3
| -7.7
| -6.7
| -8.1
| -8
| -7.5
| -5.2
| -6.8
| -8.9
| -8
| -8
| -6.7
| -6.8
| -8.3
| -7.6
| -7.2
| -7.5
| -7.5
| -8.2
| -9.4
| -7.7
| -7.2
| -7.7
| -7.9
| -5.9
| -7.7
| -9.8
| -7.4
| -8.1
| -7.8
| -7.4
| -7.2
| -6.8
| -7
| -9
| -7.1
| -7.5
| -7.5
| -9
| -10.1
| -6.5
| -5.9
| -8.7
| -8.4
| -8.6
| -7.1
| -8
| -7.9
| -7.5
| -7.3
| -8
| -8.4
| -7.6
| -8.4
| -8.4
| -8.9
| -6.7
| -6.4
| 0.654221
|
DPBWTJIELQFPCJ-HCKMINDGNA-N
|
C=1C=NC2=C(C1)C(=C(N2)C=3C(N=C4C3C=CC=N4)=O)O
| -8
| -9.8
| -9
| -9.5
| -9.2
| -8.5
| -9.3
| -7.2
| -9.4
| -8.1
| -8.5
| -9.5
| -7.8
| -8.9
| -9.4
| -8.1
| -8.2
| -8.1
| -9.2
| -9.9
| -8.5
| -8.9
| -7.9
| -8.6
| -8.6
| -8.4
| -9.5
| -9.1
| -8.4
| -8.2
| -8.9
| -8.8
| -8.4
| -10.1
| -10.4
| -9
| -8.8
| -7.4
| -9.4
| -9.9
| -7.3
| -8.9
| -8.8
| -8.7
| -8.9
| -8.9
| -9.3
| -8.9
| -9.4
| -8.8
| -9.3
| -8.9
| -7.7
| -9.2
| -8.7
| -8.8
| -8
| -8.4
| 0.648002
|
DPANHMGWPXVBQI-UHFFFAOYNA-N
|
O=C1C=2C=CC=CC2C3=NC4=NN=NN4N=C13
| -8
| -9.6
| -7.6
| -9.9
| -8.7
| -8.4
| -9.2
| -8.5
| -8.7
| -9.5
| -7.6
| -7.9
| -8.7
| -8.8
| -9.1
| -8.1
| -7.5
| -9
| -8.8
| -9.7
| -8.5
| -9.4
| -8.1
| -8.1
| -8.3
| -7.8
| -8.9
| -8.2
| -8.3
| -7.9
| -8.4
| -7.8
| -7.9
| -8.7
| -9.4
| -8.4
| -7.9
| -8.2
| -8.7
| -10.4
| -7.2
| -8.5
| -8.7
| -8.1
| -8.6
| -8.7
| -8.9
| -8
| -8.2
| -8.3
| -8.6
| -9.5
| -8
| -8.9
| -7.8
| -8.9
| -7.8
| -7.5
| 0.421553
|
NQVIIUBWMBHLOZ-PKSOQXRJNA-N
|
N1=CN(C2=NC(=NC(=C12)NCC=3C=CC(=CC3)OC)N(CCO)CCO)C(C)C
| -7.7
| -7.3
| -7.5
| -8.6
| -8.1
| -7.2
| -6.6
| -7.3
| -7.8
| -7.2
| -8
| -7.5
| -6.8
| -8.8
| -7.5
| -7.2
| -8.9
| -7.5
| -8.5
| -9.2
| -5.7
| -6.3
| -7.1
| -7.9
| -5.5
| -7.9
| -7.9
| -6.5
| -7.1
| -7.6
| -7.5
| -7
| -7.4
| -7.8
| -8
| -7.5
| -7.8
| -7.5
| -8.1
| -8.7
| -6.7
| -6.3
| -8.2
| -7.8
| -7.5
| -7.3
| -7.6
| -7.5
| -8.6
| -7.3
| -8.2
| -8
| -7.2
| -8.6
| -7.4
| -7
| -7.7
| -6.5
| 0.472908
|
XRKYMMUGXMWDAO-UHFFFAOYNA-N
|
C1(C2=CC=CC3=C2SC4=C(S3)C=CC=C4)=CC(=O)C=C(N5CCOCC5)O1
| -10.1
| -8.8
| -9.2
| -9.9
| -9.1
| -8.8
| -6.5
| -7.9
| -10.4
| -6.8
| -9
| -7.8
| -8.2
| -10.7
| -7.8
| -9
| -10.1
| -7.8
| -10.3
| -11.2
| -6.6
| -7.5
| -9.1
| -9.6
| -6.1
| -9.2
| -9.6
| -7.2
| -11.2
| -9.2
| -9.4
| -9.7
| -8.7
| -8.4
| -7.7
| -8.2
| -8.7
| -9.6
| -9.5
| -11
| -8
| -7.9
| -9.6
| -10.5
| -8
| -8.6
| -9.8
| -9.8
| -8.7
| -8.7
| -9.6
| -10.8
| -8.5
| -10.5
| -8.9
| -7.7
| -8.9
| -7.5
| 0.487534
|
FALILNHGILFDLC-UHFFFAOYNA-N
|
C1=CC=CC=C1C(=O)C=2C=CC(=CC2O)N3CCOCC3
| -9.2
| -10
| -9.4
| -8.5
| -8.8
| -7.9
| -8.9
| -6.7
| -8.4
| -7.7
| -8.1
| -9.3
| -7
| -8.2
| -9.4
| -8.4
| -8.3
| -8.6
| -9
| -9.2
| -8.8
| -8.1
| -8.2
| -7.8
| -7.9
| -8.4
| -8.4
| -7.8
| -8.6
| -7.6
| -8.8
| -7.9
| -9
| -8.9
| -9.2
| -8.1
| -8
| -7.9
| -8.5
| -9.6
| -6.5
| -7.5
| -9.3
| -8.3
| -8.7
| -8.6
| -8.8
| -8.2
| -8.9
| -8
| -8.9
| -7.8
| -8.1
| -9
| -7.6
| -9.8
| -8
| -8.8
| 0.879144
|
UXZFQZANDVDGMM-UHFFFAOYNA-N
|
C12=C(C(I)=CC(=C1C=CC=N2)I)O
| -6.3
| -6.2
| -7.3
| -7.2
| -7
| -6.4
| -7
| -5.5
| -6.5
| -6.2
| -7
| -5.4
| -6.2
| -7.2
| -5.6
| -5.5
| -5.6
| -4.9
| -6.5
| -7.5
| -6.2
| -5.4
| -6.4
| -6.1
| -5.9
| -6.5
| -6.9
| -6
| -6.2
| -5.8
| -6.7
| -5.8
| -5.9
| -5.9
| -6.9
| -6.6
| -6.2
| -5.9
| -6.7
| -8.3
| -5.3
| -5.8
| -6.1
| -6.2
| -6.2
| -6.2
| -6.3
| -6.4
| -6.3
| -6.2
| -6.1
| -6.7
| -5.8
| -6.8
| -6
| -6.9
| -5.9
| -6.6
| 0.693777
|
YXOXHAUUTIOBDA-QWOVJGMINA-N
|
C1=2C(=NC=NC1=CC(=C(C2)OCC)OCC)NC=3C=C(Br)C=CC3
| -8.6
| -9.1
| -7.3
| -8.7
| -8.6
| -8.2
| -7.5
| -6.8
| -8.8
| -7.1
| -7.3
| -6.8
| -6.9
| -8.6
| -7
| -7.5
| -8.1
| -7.4
| -8.4
| -8.8
| -8.8
| -6.7
| -7.5
| -8.1
| -6.2
| -8
| -8.2
| -6.9
| -8.2
| -8.3
| -8.1
| -7.5
| -8.3
| -8.2
| -7.8
| -8.3
| -7.9
| -7.8
| -8.3
| -9.1
| -6.7
| -7
| -8.5
| -8.3
| -8.5
| -7
| -8.8
| -7.6
| -8.2
| -7.3
| -8.1
| -8.3
| -7.8
| -8.3
| -7.8
| -9
| -7.7
| -7.4
| 0.648824
|
SHGAZHPCJJPHSC-FWNNKZRENA-N
|
C1(/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C)=C(CCCC1(C)C)C
| -8.8
| -9.9
| -8.1
| -9.8
| -9.9
| -7.5
| -9.9
| -7.6
| -8.9
| -7.6
| -8.1
| -9
| -6.4
| -8.2
| -8.3
| -7.8
| -7.9
| -7.6
| -8.1
| -9.5
| -6.4
| -8.2
| -8.4
| -8
| -7.5
| -8.3
| -8.1
| -8
| -8.9
| -8.3
| -8.2
| -8.6
| -8.2
| -9.3
| -7.5
| -8.4
| -7.5
| -8
| -9
| -9.1
| -7.1
| -6.8
| -9
| -8.7
| -8.6
| -7.8
| -9.1
| -8.6
| -8.7
| -7.2
| -8.3
| -8.3
| -7.5
| -9.2
| -8.4
| -9.8
| -7.1
| -8.8
| 0.529573
|
NLZUEZXRPGMBCV-UHFFFAOYNA-N
|
C1(=CC(=CC(=C1O)C(C)(C)C)C)C(C)(C)C
| -7.1
| -6.6
| -8.3
| -7.3
| -7.3
| -6.6
| -5.9
| -5.6
| -8
| -6.8
| -7.1
| -6.2
| -5.5
| -8.3
| -5.4
| -6.3
| -6.3
| -5.5
| -6.1
| -8.7
| -7.1
| -5.5
| -6.9
| -7.1
| -5.9
| -7.5
| -7
| -7
| -6.8
| -6.3
| -6.9
| -6.3
| -6.3
| -6.5
| -7
| -7.5
| -6.5
| -6.4
| -8.1
| -8.7
| -5.6
| -6.1
| -7.1
| -6.9
| -6.8
| -6
| -7
| -7.6
| -7.1
| -6.1
| -7
| -6.9
| -6.2
| -7.5
| -6.9
| -7.2
| -6.1
| -5.1
| 0.690997
|
WUBHCQHBUVGGRX-LBOYIXSDNA-N
|
C1(=CC=C2C(=C1)C3=C(C2)C(C=4C=CC(=NC4)C#N)=NN3)OCCCCN5CCOCC5
| -9
| -9.9
| -8.9
| -10
| -10
| -9.2
| -7
| -7.1
| -8.8
| -8.1
| -8.5
| -9.1
| -7.4
| -9.7
| -8.8
| -8
| -9
| -8.9
| -9.2
| -9.9
| -6.8
| -6.5
| -8
| -9
| -8.5
| -8.9
| -8.6
| -7.5
| -9.9
| -8.1
| -8.8
| -8.3
| -10
| -10.7
| -7.4
| -9.4
| -8.5
| -8.4
| -10
| -9.2
| -7.7
| -7.8
| -9.5
| -8.7
| -9.7
| -9.6
| -9.4
| -9
| -10
| -8.1
| -9
| -8.3
| -7.5
| -10.2
| -8.8
| -10.8
| -7.7
| -9.4
| 0.465649
|
BRBKOPJOKNSWSG-IUIWLCSJNA-N
|
C1=C(S(N=C(N)N)(=O)=O)C=CC(N)=C1
| -6.5
| -6.9
| -7.2
| -7.1
| -7
| -6.5
| -7.4
| -5.5
| -7.2
| -7.4
| -6.5
| -6.6
| -6
| -6.9
| -6.4
| -6.5
| -6.3
| -6.7
| -6.8
| -7.3
| -6.3
| -5.7
| -6.2
| -6.6
| -6.5
| -6.3
| -6.6
| -6.6
| -6.5
| -6.2
| -6.3
| -6
| -6.6
| -7.7
| -6.8
| -6.6
| -6.6
| -6.5
| -7.2
| -8
| -5.6
| -5.9
| -6.2
| -6.2
| -6.7
| -6.7
| -7.3
| -7
| -7.1
| -6.5
| -7.1
| -6.6
| -5.9
| -6.6
| -6.2
| -6.7
| -6.4
| -6.9
| 0.338496
|
NMEUKWOOQOHUNA-CATZCVBWNA-N
|
C=1(C=NC=CC1)CNC2=CC3=C(N=CC(C#N)=C3NC4=CC=C(C(=C4)Cl)F)C=N2
| -8.9
| -8.3
| -9.7
| -10.5
| -9.9
| -8
| -6.3
| -7.6
| -9.9
| -7.7
| -9.4
| -7.6
| -8.4
| -9.6
| -8.2
| -8.8
| -9.2
| -9.1
| -9.9
| -10.6
| -8.1
| -8.1
| -9
| -9.6
| -6
| -8.9
| -8.6
| -7.7
| -8.8
| -9.7
| -8.7
| -8.5
| -8.8
| -9.7
| -7.8
| -8.5
| -8.7
| -8.7
| -9.7
| -10.9
| -7.4
| -8.4
| -9.4
| -9.8
| -8.9
| -8.2
| -9.6
| -8.5
| -9.1
| -9.5
| -9.6
| -9.7
| -8.4
| -9.5
| -8.9
| -9.2
| -8.6
| -8.4
| 0.484
|
UGSSYCALUUTVMW-UHFFFAOYNA-N
|
C1(C(N2CCCC=C2N=C1C)=O)CCN3CCC(C4=NOC=5C4=CC=C(F)C5)CC3
| -10.3
| -11.7
| -10.1
| -10.8
| -11.3
| -10.5
| -10.2
| -9
| -10.9
| -8.8
| -9.4
| -10.8
| -9.6
| -10.2
| -10.2
| -9.2
| -11
| -10.2
| -10.9
| -11.6
| -8.8
| -9.1
| -9.8
| -11
| -7.1
| -9.6
| -10.2
| -10
| -10.2
| -9.9
| -9.7
| -9.7
| -10
| -10.8
| -9
| -10.4
| -9.8
| -9.2
| -10.5
| -12.5
| -9.2
| -8.8
| -11.2
| -10.4
| -10.4
| -9.8
| -12.4
| -10.7
| -11.2
| -10.3
| -10.9
| -9.9
| -9.5
| -10
| -8.9
| -10.6
| -9.7
| -10.1
| 0.761686
|
JGOAIQNSOGZNBX-UHFFFAOYNA-N
|
C(C(C1=CC=CC=C1)C2=CC=CC=C2)(=O)OCCN(CC)CC
| -8.4
| -7.7
| -8.1
| -7.3
| -7.9
| -7.3
| -6.4
| -6.6
| -8.5
| -7.5
| -7.5
| -6.6
| -6
| -8.7
| -6.7
| -6.7
| -7.3
| -8.1
| -7.8
| -8.8
| -8.1
| -7.4
| -6.9
| -6.9
| -7.9
| -7.4
| -8.5
| -7.7
| -8
| -7.4
| -7.1
| -7
| -6.9
| -7.9
| -8.3
| -7.5
| -7.3
| -7
| -8.2
| -8.8
| -5.9
| -6.7
| -8
| -7.8
| -7.7
| -7.3
| -7.1
| -6.5
| -7.2
| -7.2
| -7.4
| -8.2
| -7.3
| -7.6
| -7.1
| -8.2
| -6.5
| -6.6
| 0.696188
|
MEZLKOACVSPNER-GFCCVEGCNA-N
|
C(#C)CN([C@@H](CC=1C=CC=CC1)C)C
| -7.1
| -6.8
| -6.7
| -6.4
| -6.7
| -6
| -6.7
| -5.1
| -7.1
| -6.7
| -6
| -7.1
| -5.1
| -6.4
| -5.9
| -5.4
| -6.7
| -6.7
| -6.5
| -6.5
| -6.3
| -5.9
| -5.9
| -5.7
| -6.5
| -6.3
| -7.4
| -6
| -6.2
| -5.6
| -5.9
| -6
| -6.9
| -6.7
| -6.9
| -5.8
| -6
| -5.6
| -6.7
| -7.7
| -4.7
| -5.6
| -6.4
| -7
| -6.2
| -5.9
| -6.9
| -6.6
| -6.4
| -6.1
| -6.2
| -6.2
| -6.3
| -6.6
| -6
| -7.2
| -6
| -6.7
| 0.653025
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.