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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UMVWYQXKBPJMOF-UHFFFAOYNA-N
|
C1=C(C2=C(C=C1O)OC(C(C2=O)=O)C3=CC=C(C(=C3)O)O)O
| -8.2
| -9.1
| -9
| -9.3
| -9.7
| -8.7
| -8.4
| -7.2
| -8.9
| -8.1
| -8.9
| -7.1
| -8.3
| -9.2
| -9.1
| -8.1
| -8.2
| -8.6
| -9.2
| -10.1
| -8.5
| -8
| -8.2
| -8.4
| -8.8
| -8.2
| -9
| -8.7
| -9
| -8
| -9.4
| -8.1
| -9.2
| -10.1
| -9.3
| -8.4
| -7.7
| -7.7
| -10.2
| -10.3
| -7.1
| -7.7
| -8.4
| -8.8
| -9.7
| -8.6
| -9
| -8
| -9.1
| -8.4
| -9.1
| -9.3
| -8.3
| -9
| -8.4
| -8.8
| -8.2
| -8
| 0.463229
|
NGOGFTYYXHNFQH-UHFFFAOYNA-N
|
O=S(=O)(N1CCNCCC1)C2=CC=CC=3C2=CC=NC3
| -7.1
| -9.5
| -7
| -7.6
| -7.7
| -8.2
| -6.3
| -6.1
| -8.4
| -8.2
| -8.3
| -6.4
| -6.7
| -9.2
| -6.9
| -7.3
| -7.4
| -6.6
| -8.3
| -8.8
| -8
| -6.4
| -7.8
| -8.6
| -7.8
| -7.8
| -8
| -8.5
| -7.7
| -7.7
| -8.1
| -7.8
| -7
| -7.1
| -8.7
| -7.5
| -7
| -7.4
| -8.4
| -8.7
| -6.5
| -7
| -7.9
| -8
| -8.2
| -6.7
| -8.1
| -7.7
| -7.5
| -6.6
| -8
| -8.3
| -6.9
| -8.6
| -7.7
| -8.1
| -6.8
| -7.4
| 0.903457
|
BGVLELSCIHASRV-QPEQYQDCNA-N
|
C=1C=C2S/C(/N(CC)C2=CC1OC)=C\C(=O)C
| -6.6
| -7.4
| -5.9
| -7
| -7
| -7.1
| -6.9
| -5.5
| -7
| -6.8
| -6.7
| -5.5
| -6.7
| -7.1
| -6.2
| -7
| -6.4
| -6.1
| -6.8
| -7.3
| -6.9
| -6.7
| -6.3
| -6.7
| -7
| -6.9
| -7.4
| -7
| -6.7
| -6.4
| -6.6
| -6.1
| -5.9
| -6.8
| -7.1
| -7
| -6.2
| -6.4
| -7.3
| -8
| -5.2
| -6.3
| -6.9
| -6.6
| -6.8
| -6
| -6.5
| -6.3
| -6.6
| -5.9
| -6.4
| -7.1
| -6.3
| -7
| -6.2
| -7.9
| -5.8
| -6.2
| 0.770003
|
KTUFNOKKBVMGRW-RPGFEBOUNA-N
|
C=1(N=C(C=2C=NC=CC2)C=CN1)NC=3C=C(NC(C4=CC=C(CN5CCN(CC5)C)C=C4)=O)C=CC3C
| -10.8
| -10.2
| -11
| -10.4
| -11.5
| -11
| -3.3
| -9.4
| -10.1
| -9
| -9.8
| -10.2
| -9.3
| -10
| -9
| -10.1
| -10
| -10.2
| -10.5
| -11
| -8.6
| -9.1
| -10.5
| -10.9
| -7.4
| -9.9
| -9.9
| -9
| -9.4
| -10.1
| -10.6
| -9.3
| -10.6
| -11.5
| -9.8
| -10.8
| -10.2
| -9.7
| -10.2
| -11.4
| -9
| -9.9
| -10.8
| -11.1
| -10.1
| -10.4
| -10.9
| -10.5
| -11
| -9
| -9.3
| -10.2
| -8.8
| -10.4
| -9.5
| -7.4
| -9.7
| -11.4
| 0.389416
|
LLJRXVHJOJRCSM-UHFFFAOYNA-N
|
C1=CC=2C(=CNC2C=C1)C=3C=CN=CC3
| -7.7
| -8.6
| -7.4
| -8.4
| -8.2
| -7.7
| -7.9
| -6.2
| -8.1
| -7.6
| -7.6
| -8.4
| -6.8
| -8.5
| -8.4
| -7.2
| -7.2
| -7.5
| -8.2
| -8.6
| -7.9
| -7.9
| -7.4
| -7.5
| -7.7
| -7.8
| -8.6
| -7.6
| -8
| -6.9
| -7.9
| -6.8
| -8
| -8.7
| -8.7
| -7.6
| -7.7
| -7.6
| -8.3
| -9.7
| -5.9
| -6.8
| -7.6
| -7.7
| -7.4
| -7.4
| -8.5
| -7.5
| -8
| -7
| -7.7
| -8
| -7.8
| -7.9
| -6.8
| -8.5
| -6.6
| -7.8
| 0.632617
|
KKDPIZPUTYIBFX-GAJRPKRDNA-N
|
N1(C2=C(C(N)=NC=N2)C=N1)C3=CC=CC=C3
| -7.3
| -8.4
| -7.4
| -8.9
| -8.1
| -7.8
| -7.7
| -6.2
| -8.1
| -8
| -7.3
| -8.2
| -7.2
| -7.9
| -8.1
| -6.9
| -6.9
| -7.9
| -7.8
| -8.1
| -7.8
| -6.4
| -7.2
| -7.2
| -8.3
| -7.9
| -8.6
| -7.5
| -7.9
| -7.3
| -7.8
| -7.2
| -8.3
| -8.2
| -8.3
| -7.6
| -8.2
| -7.9
| -8.1
| -9.3
| -6.6
| -7.1
| -7.5
| -7.9
| -7.9
| -7
| -7.9
| -7.5
| -8.3
| -7.1
| -7.6
| -7.9
| -6.9
| -7.9
| -7.2
| -8.3
| -6.8
| -7.8
| 0.660076
|
LCYPRFCDTJTQPG-GPQMBLKYNA-N
|
C1(=C2C(C=CC=C2)=NC=N1)NC3=CC(OC)=CC=C3
| -8.9
| -9.8
| -8.5
| -8.6
| -8.8
| -7.7
| -8.7
| -6.9
| -8.5
| -8
| -8.2
| -8.9
| -7.3
| -9.3
| -9
| -7.4
| -7.9
| -8.1
| -8.7
| -8.9
| -8.9
| -7.7
| -7.7
| -8.1
| -8.3
| -8
| -9.5
| -8.4
| -8.3
| -8.1
| -8.4
| -8.1
| -8
| -9.3
| -9.4
| -8.4
| -7.9
| -7.4
| -8.9
| -10.2
| -6.7
| -7
| -8.8
| -8.8
| -8.9
| -8.6
| -9.9
| -8.6
| -8.6
| -7.8
| -8.6
| -8.9
| -8.2
| -8.7
| -8
| -9.2
| -7.9
| -9.1
| 0.774784
|
ZCNBZFRECRPCKU-VJSLDGLSNA-N
|
N1C(N(C(C2=CC=CC=C12)=O)CCN3CCC(CC3)=C(C=4C=CC(=CC4)F)C=5C=CC(=CC5)F)=S
| -11.5
| -10.1
| -9.4
| -11.1
| -11.2
| -9.2
| -7.4
| -8.6
| -10.4
| -8.6
| -10.4
| -9.6
| -8.9
| -10.9
| -8.8
| -9.7
| -10.3
| -9.9
| -12
| -10.6
| -7.2
| -8.5
| -10.8
| -11.1
| -6.4
| -10.2
| -9.1
| -9.7
| -8.2
| -9.5
| -11.1
| -9.8
| -9.6
| -10.5
| -8.5
| -8.6
| -9.5
| -9.9
| -12.2
| -12.3
| -8.2
| -9.1
| -11.8
| -12.3
| -9
| -10
| -11.7
| -10.4
| -10.3
| -11.5
| -10.5
| -10.3
| -8.5
| -10.2
| -9.3
| -8.1
| -9.8
| -7.9
| 0.353172
|
DVSZTYJRXBBIFA-CGHBHIEJNA-N
|
C1(O[C@@H](CC(C(=CC([C@H]([C@H](C([C@@H](C[C@@H](C=CC=CC=C([C@H](C[C@H]2O[C@](C(C(N3[C@H]1CCCC3)=O)=O)(O)[C@@H](CC2)C)OC)C)C)C)=O)OC)O)C)C)=O)[C@@H](C[C@H]4C[C@@H](OC)[C@H](O)CC4)C)=O
| -8.4
| -8.2
| -9.4
| 0.1
| 6.1
| -7.7
| 19
| -8.3
| -7.9
| -7.7
| -7.3
| -8
| -8.5
| -6.8
| -7.8
| -7.4
| -7.1
| -7.9
| -8.7
| -7.3
| -4.6
| -7.4
| -8.4
| 1.7
| -5.7
| -7.1
| -7.9
| -7
| 2.5
| -8.2
| -8.3
| -9
| -7.3
| -9.3
| -6.5
| -6.2
| -8.4
| -9.8
| -7.9
| -7.6
| -9.3
| -8.7
| -6
| -5.1
| -6.8
| -9.9
| -6.8
| 5.2
| -8.4
| -8.6
| -3.5
| -9
| -7.9
| -7.1
| -7.8
| -6.4
| -10
| -7.5
| 0.202205
|
ACPOUJIDANTYHO-YAQRNVERNA-N
|
O=C1C=2C=3C(=NNC3C=CC2)C4=C1C=CC=C4
| -8.5
| -9.8
| -7.3
| -9.7
| -8.7
| -8.9
| -10
| -6.6
| -8.9
| -8.5
| -8.7
| -8
| -7.9
| -10
| -9
| -8.2
| -7.7
| -9
| -9.9
| -10.2
| -8.6
| -7.6
| -8.5
| -8.6
| -8.7
| -9.2
| -10
| -8.9
| -8.3
| -8.3
| -9.4
| -8.2
| -8.4
| -8.1
| -9.7
| -9.3
| -8.6
| -8.4
| -9.3
| -10.9
| -6.7
| -8
| -8.4
| -8.7
| -8.6
| -7.9
| -9
| -8
| -8.1
| -7.7
| -8
| -9.5
| -7.6
| -9.4
| -8.2
| -8.9
| -7.3
| -7.6
| 0.494951
|
JSASWRWALCMOQP-UHFFFAOYNA-N
|
C1=CC=C2C(=C1)C=C(C=C2)C(CCN(CC3=CC=CC=C3)C(C)C)=O
| -10.5
| -10.4
| -8.5
| -10.1
| -9.4
| -7.5
| -9.2
| -6.3
| -10.3
| -7.9
| -8.8
| -6.3
| -6.1
| -10.4
| -8.6
| -8.6
| -7.7
| -7.9
| -9.1
| -9.9
| -9
| -7.9
| -7.6
| -9.1
| -8.4
| -8.4
| -9.8
| -7.8
| -8.4
| -8
| -8.6
| -7.8
| -7.6
| -9.3
| -8.5
| -8.8
| -8.3
| -8.3
| -9.9
| -10.9
| -5.6
| -7.9
| -9
| -8.4
| -8.7
| -8.7
| -9.7
| -9.6
| -9.7
| -9.3
| -9.5
| -8.3
| -7.7
| -9.4
| -8.1
| -10.7
| -6.9
| -10
| 0.54588
|
XGALLCVXEZPNRQ-LELJVTLKNA-N
|
C1COCCN1CCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=CC(Cl)=C(F)C=C4)OC
| -9.2
| -9.2
| -9
| -9.9
| -9.6
| -8.1
| -6.8
| -7.6
| -9.2
| -7.4
| -7.7
| -9
| -7.4
| -8.9
| -8.7
| -8.4
| -8.8
| -9
| -9.4
| -9.4
| -7.6
| -7.6
| -8.3
| -9.1
| -5.6
| -8.4
| -8.2
| -7.3
| -8.6
| -8.3
| -8.7
| -8.4
| -8.7
| -9.6
| -7.5
| -8.4
| -8.9
| -8.4
| -9.3
| -10
| -7.4
| -7.5
| -9.4
| -9.1
| -9.1
| -8
| -8.9
| -8.4
| -8.9
| -8.2
| -8.9
| -9
| -8.6
| -8.8
| -8.1
| -8.1
| -8.3
| -8.6
| 0.517855
|
ZVPDNRVYHLRXLX-HVXXBKQBNA-N
|
N1(C2=NC=NC(=C2C(=N1)C=3C=CC(=CC3)C)N)C(C)(C)C
| -7.5
| -7.9
| -7.9
| -8.8
| -9.2
| -7.8
| -6.4
| -6.8
| -9.1
| -7.7
| -8.2
| -7
| -7.8
| -8.6
| -7.7
| -7.8
| -7.8
| -7.9
| -8.3
| -9.3
| -8.9
| -7.3
| -7.9
| -8.2
| -6.8
| -8.3
| -9.6
| -7.9
| -8.4
| -7.6
| -8.1
| -8.3
| -8.2
| -9.4
| -9.6
| -8
| -7.4
| -7.3
| -9.4
| -11.4
| -7.1
| -7.6
| -8.6
| -9.1
| -8.4
| -7.3
| -8.4
| -8.7
| -8.4
| -7.4
| -8.4
| -8.6
| -8
| -8.7
| -8.2
| -8.9
| -7.3
| -7.9
| 0.743612
|
MLDQJTXFUGDVEO-MMZSQZHBNA-N
|
C=1(C(F)(F)F)C(=CC=C(NC(NC2=CC=C(OC=3C=C(C(=O)NC)N=CC3)C=C2)=O)C1)Cl
| -9.8
| -10.4
| -10.1
| -11.1
| -11.3
| -9.6
| -7.2
| -8.4
| -8.7
| -9.1
| -9.1
| -10.6
| -8.5
| -10.2
| -8.9
| -9.7
| -9.7
| -9.4
| -10.7
| -10.1
| -8.7
| -8.8
| -9.4
| -10.1
| -9.4
| -9.7
| -9.4
| -8.9
| -10.3
| -8.6
| -9
| -9.8
| -10.2
| -11.8
| -8.9
| -10.6
| -9.3
| -9.7
| -9.5
| -10.9
| -9.2
| -8.3
| -10.4
| -10.4
| -9.8
| -9.2
| -10.7
| -11.3
| -9.8
| -9.3
| -10.5
| -9.7
| -8.7
| -10.3
| -8.9
| -10.5
| -8.6
| -10.5
| 0.46134
|
TUCIOBMMDDOEMM-JQIBVDSFNA-N
|
C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N
| -8.5
| -9.7
| -8.5
| -8.5
| -8.8
| -8.6
| -9.2
| -7.2
| -8.4
| -7.5
| -8.2
| -8.8
| -7.6
| -8.1
| -8.5
| -7.7
| -8.2
| -9
| -8.6
| -9.3
| -7.9
| -7.5
| -8
| -8.1
| -6.9
| -8.2
| -8.3
| -7.5
| -8.9
| -8.1
| -8.2
| -8.1
| -8.4
| -8.8
| -8.3
| -8.1
| -7.6
| -7.6
| -8.5
| -9.1
| -6.6
| -7.4
| -8.5
| -9.3
| -8.5
| -8.9
| -9.1
| -8.2
| -8.6
| -8.2
| -9.1
| -7.7
| -7.6
| -8.3
| -7.7
| -10
| -7.5
| -8.7
| 0.458087
|
AAKJLRGGTJKAMG-LNNLXFCONA-N
|
C=12C(=NC=NC1C=C(C(=C2)OCCOC)OCCOC)NC=3C=C(C#C)C=CC3
| -7.8
| -8.8
| -7.1
| -8.2
| -8.4
| -7.5
| -7
| -6.9
| -8.7
| -6.5
| -7.1
| -6.3
| -7.6
| -8.1
| -7.1
| -7.2
| -7.9
| -7.5
| -8.5
| -8.7
| -7.2
| -6.6
| -7.2
| -8.1
| -5.4
| -7.7
| -8.1
| -6.4
| -8.2
| -7.9
| -7.6
| -7.5
| -8
| -8.2
| -7
| -7.9
| -7.6
| -7.2
| -7.9
| -9
| -6.7
| -6.2
| -8.4
| -7.6
| -8.4
| -6.9
| -8.2
| -7.6
| -7.9
| -7.8
| -7.8
| -8.1
| -7.5
| -7.7
| -6.9
| -8.9
| -7.7
| -7.2
| 0.417884
|
AFSDNFLWKVMVRB-UHFFFAOYNA-N
|
C1=2C=3C=4C(OC1=O)=C(C(=CC4C(OC3C(=C(C2)O)O)=O)O)O
| -8.1
| -8.6
| -8.9
| -9.6
| -8.7
| -9.5
| -8.8
| -7.7
| -9.5
| -8.5
| -8.1
| -6.9
| -8.4
| -8.9
| -7.6
| -8.3
| -8.1
| -7.8
| -10.4
| -9.7
| -7.5
| -7.7
| -8.9
| -8.7
| -7.6
| -9.4
| -8.5
| -6.5
| -8.3
| -8.8
| -9.5
| -8
| -7.2
| -7.2
| -7.9
| -8.3
| -7.4
| -7.2
| -8.8
| -10.9
| -7.3
| -7.8
| -8
| -8.3
| -8.5
| -8.1
| -8.7
| -8.3
| -8.8
| -7.4
| -8.1
| -9.8
| -7.6
| -9.6
| -8.2
| -7.6
| -7.8
| -6.1
| 0.216285
|
RJVLFQBBRSMWHX-DHUJRADRNA-N
|
C1(=CC=CC=2C1=CC=NC2)S(N([C@@H](CC3=CC=C(C=C3)OS(C=4C=5C(C=CC4)=CN=CC5)(=O)=O)C(N6CCN(C7=CC=CC=C7)CC6)=O)C)(=O)=O
| -11
| -10.4
| -12
| -12.4
| -11.2
| -11.3
| -0.3
| -9.7
| -10.7
| -10.3
| -10.8
| -10.4
| -10.9
| -10.5
| -8.7
| -9.4
| -10.9
| -11.4
| -11.9
| -11.4
| -7.3
| -9.5
| -10.8
| -12
| -8.2
| -10.4
| -10.3
| -9.9
| -5.9
| -9.9
| -9.8
| -9.7
| -11.1
| -12
| -9.3
| -11.4
| -9.6
| -10.7
| -10.2
| -11.4
| -9.5
| -10.1
| -12.4
| -13.3
| -9.6
| -11.4
| -10.6
| -10.9
| -11.3
| -10.9
| -12.4
| -10.8
| -9.4
| -11.1
| -11.6
| -7.8
| -9.9
| -8.5
| 0.176874
|
QNJUFBLXCPQTHI-YAQRNVERNA-N
|
S1C=2C(N=C1NC(=O)CC=3SC=CC3)=CC=CC2
| -7.9
| -8.5
| -8.5
| -8.5
| -8.2
| -7.6
| -8.7
| -6.1
| -7.7
| -7.7
| -7
| -8.2
| -6.9
| -7.9
| -8.1
| -7.5
| -7.9
| -7.9
| -8.1
| -8.3
| -8.1
| -6.8
| -7.6
| -7.3
| -7.8
| -8.1
| -8.1
| -7.4
| -7.8
| -7
| -7.5
| -7.3
| -8.1
| -9.3
| -8.4
| -7.5
| -7.4
| -6.8
| -7.3
| -8.9
| -6.3
| -7
| -7.8
| -7.9
| -8.3
| -7.6
| -8
| -7.5
| -8.3
| -7
| -8.1
| -7.4
| -7
| -8
| -6.9
| -8.2
| -7.6
| -8.1
| 0.793436
|
WUWDLXZGHZSWQZ-HHMOSDTDNA-N
|
C1(/C(/C2=C(C=CC=C2)N1)=C\C3=C(C=C(N3)C)C)=O
| -9.2
| -10
| -8.2
| -8.9
| -9
| -8.2
| -8
| -7
| -8.8
| -8.1
| -7.9
| -9.3
| -7.2
| -9.5
| -9.1
| -7.7
| -7.8
| -8.7
| -9
| -9.3
| -8.9
| -7.2
| -8.2
| -8.2
| -8.7
| -7.8
| -8.8
| -8.7
| -8.2
| -8.1
| -8.9
| -8.2
| -8.7
| -8.8
| -9.5
| -8.2
| -8.2
| -7.4
| -9
| -10.4
| -6.7
| -7.6
| -8.7
| -8.4
| -9.5
| -8.4
| -9.1
| -8.1
| -8.2
| -7.9
| -8.5
| -8.5
| -7.6
| -8.7
| -8.1
| -9.3
| -7.5
| -8.5
| 0.736504
|
WVPSKSLAZQPAKQ-PKRZOPRNNA-N
|
FC=1C(N2CC3C(C3N)C2)=NC=4N(C=5C(F)=CC(F)=CC5)C=C(C(=O)C4C1)C(=O)O
| -8.2
| -8.7
| -9.4
| -9.1
| -8.9
| -8.8
| -5.8
| -8.7
| -9.4
| -8.8
| -9.9
| -8.6
| -8.3
| -9.8
| -8
| -9
| -10
| -8.3
| -9.5
| -11.4
| -6.5
| -8.6
| -9
| -9.9
| -6.6
| -9.4
| -8.7
| -8.4
| -6.9
| -9.6
| -10.1
| -9.2
| -9.2
| -10.1
| -7.5
| -8.5
| -8.8
| -8.8
| -10.4
| -9.8
| -8.1
| -7.3
| -8.6
| -11
| -7.9
| -9.4
| -9.8
| -9.1
| -9.7
| -8.3
| -9.8
| -9.9
| -7.8
| -10.5
| -9.1
| -7.9
| -8.9
| -7.2
| 0.676419
|
ZBNZXTGUTAYRHI-VEORKLDJNA-N
|
C1=C(C(NC=2C(=CC=CC2Cl)C)=O)SC(NC3=CC(=NC(C)=N3)N4CCN(CCO)CC4)=N1
| -10.2
| -9.8
| -8.8
| -9.8
| -9.3
| -9.9
| -1.6
| -7.8
| -8.7
| -8
| -8.6
| -9
| -7.8
| -8
| -7.3
| -8.3
| -9.3
| -8.1
| -9
| -8.6
| -6.6
| -7.1
| -9.7
| -9.5
| -6.2
| -8.9
| -8.3
| -8
| -7.4
| -8.2
| -8.3
| -9.2
| -8.8
| -9.5
| -8.4
| -9.2
| -7.9
| -8
| -8.8
| -8.9
| -8.2
| -7.8
| -9
| -9.6
| -6.5
| -8.3
| -8.7
| -10.4
| -9.5
| -7.4
| -9
| -9
| -8.4
| -9
| -8.9
| -6.5
| -8.3
| -7.7
| 0.465717
|
SVUIYNKSDCANAY-HVXXBKQBNA-N
|
ClC=1C(OCC=2SC(=C(N2)C)C3=NC(=NC=C3)N)=CC=CC1
| -8
| -9.1
| -8.6
| -8.8
| -8.7
| -8.1
| -9.2
| -6.9
| -8.6
| -7.7
| -7.8
| -9.1
| -7.7
| -8.7
| -7.6
| -7.7
| -8.1
| -8.1
| -8.8
| -9.7
| -8.1
| -6.6
| -7.9
| -8.5
| -7.7
| -7.9
| -8.2
| -7.1
| -9
| -7.8
| -8.6
| -7.8
| -8.6
| -8.4
| -8.2
| -8.5
| -8.5
| -7.6
| -8.7
| -9.9
| -6.9
| -7.7
| -8.8
| -8.6
| -8.6
| -7.8
| -9.1
| -8.4
| -8.7
| -8.4
| -8.7
| -8.4
| -8.1
| -8.2
| -8.2
| -9.7
| -8
| -9.1
| 0.787705
|
WEVYNIUIFUYDGI-JEXGTGQVNA-N
|
FC(F)(F)OC1=CC=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)C(=O)N
| -10.6
| -10.5
| -9.4
| -10.4
| -10.4
| -9.2
| -10.9
| -8.1
| -9.7
| -8.5
| -9.3
| -10.5
| -8.2
| -10.1
| -8.9
| -8.7
| -10
| -9.4
| -9.9
| -11.1
| -8.7
| -8.5
| -8.9
| -9.6
| -6.9
| -9
| -9.7
| -9.1
| -10.4
| -9.1
| -9.4
| -9.1
| -9.7
| -10.1
| -9.7
| -9.9
| -9.1
| -9.1
| -9.6
| -11
| -8.3
| -8.2
| -10
| -9.7
| -10.4
| -9.3
| -10.6
| -10.1
| -10.5
| -9.3
| -9.9
| -9.4
| -8.8
| -9.2
| -9.1
| -10.8
| -9.1
| -10.7
| 0.707255
|
QQUXFYAWXPMDOE-GPQMBLKYNA-N
|
BrC=1C=C2C3=C(NC2=CC1)C=4C(NC(=O)C3)=CC=CC4
| -8.6
| -9.1
| -8.9
| -9
| -9
| -9.5
| -7.6
| -7
| -9.5
| -9.1
| -9.1
| -7.6
| -7.6
| -9
| -8.8
| -8
| -8.8
| -7.2
| -9.1
| -10.8
| -9.6
| -6.7
| -8.4
| -8.7
| -9.3
| -9
| -10.2
| -8.8
| -9.6
| -8.5
| -9.6
| -8.4
| -8
| -10
| -10.6
| -9.3
| -7.8
| -7.9
| -10
| -10.1
| -7.4
| -8.2
| -9.6
| -9.3
| -9.4
| -8.8
| -8.8
| -8.8
| -8.6
| -8.4
| -9.2
| -9.6
| -8.6
| -10.6
| -8.8
| -10
| -7.9
| -8.1
| 0.641661
|
FQNCLVJEQCJWSU-UHFFFAOYNA-N
|
C=1(C(=CC=2N=CC(=NC2C1)C=3C=CC=CC3)C)C
| -8.6
| -10.2
| -8.8
| -9.3
| -9.2
| -8.6
| -8.8
| -6.6
| -9
| -8.1
| -7.9
| -9
| -7.5
| -9.4
| -9.5
| -8.1
| -8.4
| -8.1
| -8.3
| -9.8
| -8.5
| -7.9
| -7.9
| -8.3
| -8.4
| -8.2
| -9.5
| -8.2
| -8.7
| -8.1
| -8.4
| -8.1
| -8.4
| -9.6
| -9.2
| -8.9
| -7.5
| -7.7
| -8.8
| -9.9
| -6.8
| -7.5
| -9.2
| -8.8
| -8.9
| -8.9
| -9.8
| -8.8
| -8.6
| -7.7
| -8.7
| -8.4
| -8
| -9.1
| -7.9
| -9.3
| -7.9
| -8.9
| 0.637549
|
FMETVQKSDIOGPX-PECIQRARNA-N
|
NC1=NC=NC=2N(C3CCCC3)C=C(C12)C4=CC=C(C=C4)OC5=CC=CC=C5
| -11.1
| -9.8
| -10.3
| -10.9
| -10.7
| -9.3
| -7.9
| -8.3
| -11.2
| -8
| -9.4
| -9
| -7.8
| -10.4
| -10.1
| -8.6
| -10.1
| -10.1
| -10.1
| -11.2
| -7.6
| -8.4
| -9.3
| -9.8
| -6.9
| -9.7
| -9.6
| -8.7
| -9.7
| -9.1
| -9.7
| -8.9
| -10.1
| -9.9
| -8.8
| -9
| -9.9
| -9.4
| -11
| -10.2
| -8.5
| -8.2
| -10.6
| -9.9
| -9.9
| -9.2
| -10.7
| -10.9
| -10.6
| -10.6
| -9.9
| -10.1
| -9.2
| -10.1
| -9
| -10.2
| -9.5
| -10.5
| 0.508549
|
OTHITMYLBRCVIT-UHFFFAOYNA-N
|
C1(=[N+](C=2C=C(C3=NC4=CC=CC=C4S3)C=CC2N1C5=CC=CC=C5)CC)C=CN(C6=CC=CC=C6)C
| -9.9
| -8.6
| -8
| -11.8
| -9.4
| -9.2
| 2.4
| -8.5
| -9.6
| -8.2
| -8
| -7.8
| -8.2
| -8.7
| -9.2
| -9.2
| -9.3
| -8.4
| -9.5
| -11.1
| -6.7
| -7.2
| -9.3
| -10.3
| -6
| -8.9
| -8.9
| -8.3
| -8.5
| -7.8
| -8.9
| -9.4
| -9.2
| -9.1
| -7.9
| -9.5
| -9.2
| -8.9
| -9.5
| -9.5
| -8.3
| -8.5
| -11.1
| -11.7
| -7.7
| -10.5
| -10.8
| -9.2
| -10.6
| -8.9
| -11
| -8.3
| -9.1
| -9.5
| -8.3
| -6.6
| -8.5
| -7.9
| 0.229962
|
HOGVTUZUJGHKPL-VQEYWGMTNA-N
|
C1=C2C3=C(N(C)N=C2N)N=CN=C3N1[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
| -7.5
| -8.2
| -7.5
| -8
| -7.7
| -7.7
| -7.6
| -7.1
| -8.7
| -7.4
| -7.4
| -7.1
| -8.5
| -8.2
| -6.3
| -7.7
| -8.2
| -8
| -8.5
| -9
| -8
| -6.5
| -7.4
| -8.3
| -7.8
| -8.3
| -8
| -7.4
| -8.2
| -7.4
| -8.9
| -7.7
| -7.4
| -7.8
| -7.4
| -7.8
| -6.5
| -7.2
| -8.4
| -8.9
| -6.9
| -7.1
| -8
| -7.6
| -8.2
| -7.5
| -7.8
| -8
| -8.3
| -7.4
| -8.6
| -8.3
| -7.6
| -8.5
| -7.6
| -8.2
| -7.4
| -6.7
| 0.503084
|
GFNNBHLJANVSQV-UYBDAZJANA-N
|
ClC1=CC(NC2=NC=NC=3C2=CC(OC)=C(OC)C3)=CC=C1
| -8.6
| -9.5
| -7.5
| -8.6
| -8.7
| -8
| -8.3
| -7.2
| -8.6
| -7.5
| -7.7
| -8.3
| -6.9
| -8.6
| -7.9
| -7.4
| -8
| -8
| -8.7
| -8.9
| -8.5
| -6.7
| -7.4
| -8.3
| -6.9
| -7.8
| -8.6
| -7.4
| -8.2
| -8.5
| -7.8
| -7.9
| -8.1
| -8.6
| -8.6
| -7.6
| -8
| -7.9
| -8.4
| -9.2
| -6.7
| -6.8
| -8.5
| -8.2
| -8.1
| -7.4
| -8.4
| -8.1
| -8.3
| -7.5
| -8.3
| -8.6
| -7.8
| -8.2
| -7.6
| -8.7
| -7.8
| -7.8
| 0.786994
|
PBBRWFOVCUAONR-HVXXBKQBNA-N
|
C12=NC=NC(=C1C(=NN2C(C)(C)C)C3=CC=C(C=C3)Cl)N
| -7.5
| -7.6
| -7.8
| -8.7
| -8.8
| -7.7
| -6
| -6.6
| -8.9
| -7.5
| -8.1
| -7
| -7.6
| -8.5
| -7.9
| -7.7
| -7.7
| -7.7
| -8.1
| -9.1
| -8.7
| -7.1
| -7.6
| -8
| -6.9
| -8.3
| -9.3
| -7.7
| -8.2
| -7.5
| -8
| -8.2
| -7.9
| -9.3
| -9.4
| -7.9
| -7.3
| -7.3
| -9.3
| -11.1
| -7
| -7.3
| -8.3
| -8.9
| -8.4
| -7.4
| -8.1
| -7.7
| -8.2
| -8.3
| -8.3
| -8.5
| -8
| -8.5
| -8
| -8.9
| -7.3
| -7.9
| 0.746762
|
LEZWWPYKPKIXLL-UHFFFAOYNA-N
|
C=1(C(=CC(=CC1)Cl)Cl)C(CN2C=NC=C2)OCC3=CC=C(C=C3)Cl
| -8.7
| -8.1
| -8.4
| -9
| -8.4
| -7.4
| -6.6
| -6.5
| -8.9
| -7.6
| -8.2
| -7.3
| -7
| -8.8
| -7.3
| -7.4
| -7.6
| -7.8
| -8.3
| -9
| -8.6
| -7.1
| -7.8
| -7.8
| -7.9
| -7.5
| -8.1
| -8.4
| -8.2
| -8.4
| -8
| -7.5
| -8
| -7.7
| -9.3
| -7.5
| -7.7
| -7.5
| -8.9
| -10.3
| -6.8
| -7.3
| -8.8
| -8.8
| -9.2
| -8.2
| -8.4
| -7.8
| -8.1
| -7.9
| -8.4
| -7.8
| -7.5
| -8.6
| -7.7
| -8.5
| -7.7
| -8
| 0.539187
|
CDMGBJANTYXAIV-LNNLXFCONA-N
|
N1C(=C(C2=CC=C(C=C2)F)N=C1C3=CC=C(S(=O)C)C=C3)C=4C=CN=CC4
| -10.2
| -8.9
| -8.4
| -9.6
| -9.9
| -8
| -8.1
| -7.9
| -9.4
| -9.2
| -9.8
| -7.7
| -7.6
| -9.6
| -8.6
| -8
| -9
| -8.7
| -9.9
| -10.7
| -6.4
| -8.6
| -9.1
| -8.9
| -6.6
| -9
| -8.5
| -8.9
| -8.6
| -9.5
| -9.2
| -8.8
| -9.3
| -9.3
| -7.8
| -9.8
| -9.3
| -8.5
| -10.7
| -9.4
| -7.7
| -8.7
| -10.1
| -9.7
| -9.3
| -9.6
| -10.3
| -9.3
| -9.4
| -8.2
| -9.4
| -9.2
| -8.3
| -9.7
| -8.6
| -8.1
| -8.6
| -8.4
| 0.561614
|
YCOYDOIWSSHVCK-MPIMZMORNA-N
|
C1(CC2=CC=NC=C2)=NN=C(C=3C1=CC=CC3)NC4=CC=C(C=C4)Cl
| -9.7
| -10.3
| -9.4
| -9.4
| -9.9
| -8.8
| -7.6
| -8
| -9.4
| -6.9
| -8.9
| -8.6
| -8.2
| -10.8
| -9.2
| -8.8
| -9.1
| -8.7
| -9.9
| -10.6
| -8.3
| -9.1
| -8.6
| -9.1
| -6.1
| -9.6
| -9.2
| -8.4
| -9.7
| -9.4
| -9.7
| -9.3
| -9.8
| -9.8
| -9.9
| -9.2
| -8.2
| -8.2
| -10.5
| -10.2
| -7.6
| -8
| -10.7
| -10.1
| -9.8
| -8.8
| -9.7
| -9.6
| -9.8
| -9.3
| -9.6
| -9.7
| -9.1
| -10.8
| -9.5
| -9.3
| -8.8
| -8.4
| 0.563825
|
LUKBXSAWLPMMSZ-OWOJBTEDNA-N
|
C1(=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)O)O
| -8
| -9
| -8.7
| -8.6
| -9
| -7.6
| -8.2
| -6.4
| -8
| -7.6
| -8
| -9.1
| -6.9
| -9.2
| -8.7
| -6.9
| -8.2
| -7.8
| -8.1
| -9.1
| -8
| -7.8
| -7.3
| -7.9
| -8
| -7.5
| -8.4
| -6.6
| -7.9
| -7.1
| -7.9
| -7.6
| -8.2
| -9
| -8.9
| -7.6
| -7.3
| -7.1
| -8.9
| -9.1
| -6.3
| -6.9
| -7.8
| -7.8
| -8.5
| -7.6
| -8.5
| -8
| -8.2
| -7.6
| -8.3
| -8
| -7.5
| -8.5
| -7.7
| -9.4
| -7
| -8.3
| 0.692341
|
UXXQOJXBIDBUAC-ZYMSVLFVNA-N
|
C=1(C=C2C(=NC=NC2=CC1OCCCN3CCCCC3)N4CCN(CC4)C(NC=5C=CC(=CC5)OC(C)C)=O)OC
| -8.9
| -7.7
| -9
| -8.8
| -9.3
| -9.2
| -5.2
| -7.4
| -8.6
| -7.4
| -7.9
| -8.5
| -7.4
| -8.4
| -7.8
| -9.2
| -10.4
| -9.3
| -8.4
| -8.8
| -6.7
| -7.6
| -9.1
| -10.3
| -6.2
| -9
| -8.8
| -7.5
| -6.7
| -7.6
| -8.7
| -8.6
| -8.3
| -9
| -7.5
| -7.8
| -8.6
| -8.9
| -8.2
| -9.7
| -7.3
| -7.6
| -8
| -10.2
| -6.8
| -8.8
| -9.6
| -9.6
| -9.5
| -7.5
| -7.9
| -9.5
| -7.8
| -8.7
| -8.9
| -6.2
| -8.6
| -7
| 0.344053
|
HEFNNWSXXWATRW-YHMJCDSINA-N
|
C(C(C1=CC=C(C=C1)CC(C)C)C)(O)=O
| -7.5
| -7.9
| -7.3
| -7.5
| -7.6
| -6.3
| -7.3
| -6.3
| -7.9
| -7
| -6.9
| -7.9
| -6
| -7.7
| -7
| -6.7
| -7.2
| -7
| -7.5
| -7.9
| -6.9
| -8.1
| -6.5
| -7.2
| -7
| -7
| -7.8
| -7.1
| -7
| -6.2
| -6.8
| -6.5
| -7.3
| -7.8
| -7.6
| -6.5
| -6.5
| -6.5
| -7.4
| -8.9
| -5.5
| -7
| -7.3
| -7.3
| -7.3
| -7.1
| -7.6
| -7.2
| -7.3
| -6.9
| -7.2
| -7.3
| -6.8
| -7.4
| -6.6
| -7.9
| -6.4
| -7.4
| 0.8216
|
BYBLEWFAAKGYCD-UHFFFAOYNA-N
|
C=1(C(=CC(=CC1)Cl)Cl)C(CN2C=NC=C2)OCC=3C(=CC(=CC3)Cl)Cl
| -8.8
| -9.1
| -7.6
| -8.6
| -8.9
| -7.1
| -6.9
| -7
| -8.9
| -8.2
| -8.9
| -7.1
| -7
| -8.8
| -7.6
| -7.5
| -8.1
| -7.7
| -8.6
| -8.9
| -8
| -7
| -7.7
| -8.2
| -7.2
| -7.8
| -8.5
| -8.4
| -8.1
| -8.6
| -8.2
| -8.2
| -7.7
| -7.6
| -10
| -8
| -7.4
| -7.8
| -9.5
| -10.5
| -6.7
| -7.1
| -8.9
| -8.7
| -9.4
| -8.3
| -8.3
| -8.5
| -8.3
| -7.7
| -8.9
| -8.4
| -8
| -8.6
| -8.2
| -9.2
| -7.6
| -8.6
| 0.461691
|
CZQHHVNHHHRRDU-UHFFFAOYNA-N
|
N1(CCOCC1)C=2OC3=C(C=CC=C3C4=CC=CC=C4)C(C2)=O
| -9.1
| -8.4
| -7.9
| -9.3
| -8.8
| -8.8
| -6.2
| -8.1
| -10.1
| -9
| -8.4
| -6.8
| -8.2
| -10.8
| -7.5
| -8.6
| -8.6
| -7.9
| -9
| -10
| -8.6
| -7.9
| -8.7
| -9.3
| -6.1
| -9.5
| -9.8
| -7.7
| -7.4
| -8.8
| -9.8
| -8.7
| -8.5
| -8.2
| -9.1
| -7.8
| -8.5
| -9.2
| -10.7
| -11.3
| -7.4
| -7
| -9.3
| -9.3
| -7.9
| -8.1
| -8.9
| -8.1
| -9.4
| -7.8
| -9
| -9.8
| -8.1
| -10.4
| -8.3
| -7.5
| -8.1
| -6.3
| 0.728379
|
JBJYTZXCZDNOJW-HXKMVXRQNA-N
|
C=1C=CC=2NC(/C(=C\C3=C(C=C(C=C3OC)OC)OC)/C2C1)=O
| -7.2
| -8.9
| -8.1
| -8.3
| -8.6
| -8.2
| -5.3
| -6.5
| -8.1
| -7.7
| -7.8
| -6.8
| -7.4
| -7.3
| -6.6
| -7.3
| -7.5
| -7.7
| -8.7
| -9.2
| -8.8
| -5.9
| -7.5
| -7.9
| -7.4
| -7.7
| -7.4
| -7.4
| -8.3
| -7.2
| -8
| -8
| -8.3
| -8.4
| -6.8
| -7.4
| -6.5
| -7.4
| -7.5
| -8.7
| -6.8
| -7.5
| -8.5
| -8.4
| -7.8
| -7.6
| -8.7
| -7.4
| -7.9
| -7.3
| -8.2
| -7.9
| -7.2
| -8.9
| -8
| -9
| -7.1
| -6.9
| 0.881013
|
LLEJIEBFSOEYIV-UHFFFAOYNA-N
|
O1C2=CC=3C=4[N+](=CC=5C(C4C=CC3C=C2OC1)=CC=C(OC)C5OC)C
| -9.6
| -10
| -7.9
| -10
| -8.6
| -10.2
| -6.8
| -8.3
| -9.3
| -6.8
| -8.1
| -7.5
| -7.2
| -9.3
| -9.5
| -8.5
| -9
| -8.6
| -9.7
| -10.9
| -7.6
| -8
| -8.7
| -9.5
| -8.4
| -8.7
| -10.2
| -7.5
| -9.9
| -8.7
| -10
| -9.3
| -8.2
| -7.5
| -7.3
| -6.3
| -8.4
| -9.4
| -10.8
| -9.4
| -7.3
| -8.5
| -8.6
| -9.2
| -8.3
| -8.6
| -9.6
| -9.7
| -9.9
| -7.1
| -9.4
| -9.5
| -8.1
| -9.8
| -9.6
| -9.9
| -8.9
| -7.7
| 0.408941
|
ACGUYXCXAPNIKK-UHFFFAOYNA-N
|
ClC=1C(CC2=C(O)C(Cl)=CC(Cl)=C2Cl)=C(O)C(Cl)=CC1Cl
| -6.8
| -7.4
| -6.5
| -7.7
| -7.7
| -7.5
| -5.4
| -6.4
| -8
| -6.8
| -8.2
| -6.8
| -7.1
| -7.7
| -6.8
| -7.4
| -7.3
| -6.3
| -8
| -7.8
| -7.8
| -5.4
| -7.1
| -7.4
| -7.3
| -7.5
| -7.7
| -6.4
| -7.6
| -6.7
| -7.1
| -6.9
| -7.2
| -6.4
| -7.7
| -7.4
| -6.5
| -6.8
| -7
| -8.8
| -6.4
| -6
| -7.8
| -7.9
| -7.4
| -7
| -7.3
| -7.6
| -6.7
| -6.1
| -7.6
| -8.2
| -7.1
| -7.9
| -6.9
| -8.1
| -7.1
| -5.8
| 0.550693
|
QXKHYNVANLEOEG-UHFFFAOYNA-N
|
C1=2C=CC(OC1=C(C3=C(C=CO3)C2)OC)=O
| -7.3
| -8.2
| -7
| -8.1
| -7.6
| -7.6
| -7.9
| -6.7
| -7.6
| -7.7
| -7.3
| -6.6
| -7
| -8.3
| -7
| -7.2
| -6.5
| -7.3
| -7.4
| -8.2
| -7.4
| -7.4
| -7.3
| -7.6
| -7.3
| -7.4
| -8.1
| -7.2
| -7.7
| -7.1
| -7.4
| -6.5
| -6.6
| -8.4
| -8.2
| -7.7
| -7.3
| -7.3
| -7.6
| -9.1
| -6
| -7.1
| -7.2
| -7.4
| -7.4
| -7.6
| -7.4
| -7
| -8
| -6.8
| -7.7
| -7.9
| -6.6
| -8.2
| -6.8
| -7.8
| -6.4
| -6.7
| 0.586359
|
FAKRSMQSSFJEIM-ABFVFRESNA-N
|
O=C([C@@H](CS)C)N1[C@H](C(O)=O)CCC1
| -5.6
| -6.5
| -5.7
| -5.6
| -5.9
| -5.4
| -5.9
| -4.6
| -6
| -6.6
| -5.2
| -5.9
| -5.5
| -5.5
| -5.4
| -5.5
| -5
| -4.8
| -5.3
| -6.3
| -5.5
| -4.5
| -5.4
| -5.3
| -5.7
| -5.8
| -5.6
| -6
| -5.2
| -5.1
| -5.2
| -5.1
| -5.5
| -5.9
| -5.9
| -5.7
| -5.2
| -5
| -5.4
| -6.2
| -4.4
| -5.9
| -5.6
| -5.6
| -6
| -5.8
| -5.4
| -5.7
| -6.2
| -5.4
| -6
| -5.6
| -5.2
| -5.8
| -5.1
| -5.8
| -5.2
| -5.5
| 0.681611
|
VNFPBHJOKIVQEB-UHFFFAOYNA-N
|
ClC=1C=CC=CC1C(C=2C=CC=CC2)(C3=CC=CC=C3)N4C=CN=C4
| -8.2
| -6.7
| -5.8
| -7.6
| -8.3
| -7.4
| -4.8
| -7.3
| -9.1
| -6.5
| -5.8
| -6.9
| -7.1
| -7
| -6
| -6
| -8.3
| -5.9
| -9.2
| -7.8
| -5.8
| -6.6
| -6.7
| -8.3
| -5.2
| -6.5
| -7.3
| -6.9
| -9
| -5.7
| -6.2
| -8.7
| -7.3
| -7
| -6.1
| -7.5
| -7.2
| -7.9
| -6
| -10.8
| -6.5
| -6.2
| -9.4
| -9.9
| -6.6
| -6.8
| -6.8
| -7.2
| -5.8
| -7.9
| -7.9
| -5.9
| -6.8
| -9
| -8.6
| -6.6
| -7.5
| -6.6
| 0.454545
|
KVVFXAAMMFTLGN-YAQRNVERNA-N
|
O=C1NC=2C(NC=3C1=CC=CC3)=CC=CC2
| -7.9
| -9.6
| -8.2
| -9.8
| -8.5
| -8.5
| -8.9
| -6.9
| -8.4
| -8.3
| -7.7
| -7.8
| -7.6
| -9.1
| -9.3
| -7.9
| -7.7
| -8.6
| -8.9
| -9.2
| -8.5
| -8.2
| -7.7
| -7.7
| -8.3
| -8.2
| -9.3
| -8.6
| -8.1
| -7.9
| -8.6
| -7.5
| -8.5
| -9.6
| -9.4
| -8.7
| -8.2
| -7.7
| -8.3
| -10.2
| -6.1
| -7.6
| -8.2
| -8.2
| -8.6
| -7.9
| -8.8
| -7.7
| -8
| -8.4
| -9.1
| -8.7
| -7.1
| -8.5
| -7.6
| -8.5
| -7.5
| -7.4
| 0.701388
|
UOHFCPXBKJPCAD-UHFFFAOYNA-N
|
C(C#N)(C#N)=CC1=CC=C(C=C1)OC
| -5.8
| -6.7
| -6.3
| -7
| -6.6
| -5.6
| -6.4
| -4.8
| -6.7
| -5.7
| -6
| -6.9
| -5.8
| -6.2
| -7.3
| -5.7
| -6.4
| -6
| -6
| -6.8
| -6.2
| -6
| -5.7
| -5.9
| -6.1
| -5.8
| -6.9
| -5.9
| -6.3
| -5.7
| -6.1
| -5.5
| -6.7
| -7.2
| -7
| -5.9
| -5.8
| -5.2
| -6.6
| -7.9
| -5.2
| -5.4
| -6.4
| -6
| -6.4
| -5.8
| -6.5
| -5.8
| -5.8
| -5.8
| -6.5
| -6.1
| -5.7
| -6.9
| -5.5
| -6.8
| -5.3
| -6.5
| 0.661288
|
PMXCMJLOPOFPBT-TZTVINIZNA-N
|
ClC=1C=C(C=CC1)NC2=C3N=CN(C3=NC(=N2)N[C@H](C(C)C)CO)C(C)C
| -8.4
| -7.9
| -8.1
| -8.2
| -8.6
| -7.5
| -5.6
| -6.9
| -8.5
| -5.9
| -8.5
| -7.3
| -7.5
| -8.5
| -7.4
| -8
| -8.6
| -8.4
| -9
| -10
| -8.2
| -6.9
| -8
| -8.5
| -6.2
| -9.1
| -8.6
| -7.8
| -7.4
| -9.1
| -8.4
| -7.8
| -7.5
| -8.9
| -8.5
| -7.8
| -7.4
| -7.3
| -8.7
| -9.6
| -6.9
| -7.1
| -8.5
| -8.7
| -6.8
| -8
| -8.2
| -7.6
| -9.1
| -8.5
| -9
| -8.4
| -7.8
| -8.5
| -8
| -6.4
| -8.8
| -7.6
| 0.560886
|
QFWCYNPOPKQOKV-UHFFFAOYNA-N
|
C=1C=CC2=C(C1)OC(=CC2=O)C=3C(=C(C=CC3)OC)N
| -8
| -10
| -8
| -9.2
| -9.3
| -8.4
| -8.8
| -6.9
| -8.8
| -8.1
| -8.2
| -9.3
| -7.3
| -9.2
| -10
| -7.6
| -8
| -7.5
| -8.8
| -9.2
| -8.8
| -7.3
| -7.7
| -8
| -8.3
| -7.8
| -9.2
| -8.4
| -8.4
| -7.5
| -8.3
| -7.9
| -8.6
| -9.7
| -8.9
| -7.8
| -7.3
| -7.6
| -9.3
| -10
| -6.8
| -7.2
| -8.5
| -8.4
| -9.1
| -8.7
| -9.7
| -8.8
| -8.5
| -7.5
| -9.1
| -9.1
| -7.8
| -9
| -8
| -9.5
| -8
| -8.8
| 0.724612
|
IEDVJHCEMCRBQM-CLRGVMNRNA-N
|
N=1C(=C(CC2=CC(OC)=C(C(=C2)OC)OC)C=NC1N)N
| -6.7
| -7.5
| -7.9
| -7.5
| -7.4
| -7.4
| -6.4
| -6
| -8.1
| -7
| -7.6
| -6.3
| -6.7
| -7.6
| -7.1
| -6.8
| -6.9
| -7.5
| -8.1
| -8.9
| -6.9
| -6.5
| -6.9
| -7.3
| -6.8
| -7
| -8.1
| -6.9
| -7.1
| -7.1
| -7.5
| -6.7
| -7.4
| -7.9
| -8.2
| -7.4
| -6.9
| -6.9
| -8
| -9.1
| -6.5
| -6.4
| -7.2
| -7.8
| -7.6
| -6.5
| -6.7
| -7.5
| -7.3
| -7.8
| -8
| -7.2
| -7.1
| -7.2
| -6.7
| -7.6
| -7
| -7.1
| 0.853356
|
MVCOAUNKQVWQHZ-MJHPXVFFNA-N
|
C(=O)(NC=1C=2C(C(=CC1)OCCN3CCOCC3)=CC=CC2)NC4=CC(=NN4C5=CC=C(C=C5)C)C(C)(C)C
| -10.1
| -9.4
| -10.8
| -10.9
| -10.9
| -9.4
| -5.5
| -8.5
| -9.4
| -8.9
| -9.6
| -9.2
| -9.1
| -11.4
| -9.1
| -9.2
| -10
| -9.8
| -9.3
| -10.6
| -7.9
| -8.7
| -9.3
| -10.2
| -6.6
| -10.4
| -8.6
| -9.4
| -7.3
| -9
| -10.2
| -9.1
| -8.8
| -10.7
| -8.7
| -10.3
| -9.2
| -9.4
| -10.6
| -10.1
| -8.3
| -8.4
| -10.1
| -11.1
| -10.5
| -10.4
| -10.7
| -9.5
| -10.7
| -10.1
| -10
| -10.8
| -8.2
| -10.2
| -8.9
| -7.3
| -9.6
| -8.7
| 0.308784
|
DWTTZBARDOXEAM-GXTWGEPZNA-N
|
C1C[C@@H](OC(C=2C(CCCCC[C@H](C1)O)=CC(=CC2O)O)=O)C
| -8.6
| -8.1
| -7.5
| -9.4
| -8.1
| -9.5
| -6.1
| -7.8
| -10.1
| -8.2
| -6.7
| -6.9
| -8
| -8.3
| -6.8
| -7.7
| -8.8
| -7.3
| -9.6
| -10.7
| -8
| -6.9
| -9
| -8.7
| -9.2
| -8.6
| -8.6
| -7.3
| -8.2
| -8.7
| -9.2
| -8.7
| -7.8
| -6.9
| -7.2
| -9.4
| -7.9
| -8.2
| -8.7
| -8.5
| -6.8
| -7.3
| -8.7
| -9.6
| -7.5
| -7.9
| -8.7
| -8.5
| -8.9
| -7.5
| -9.1
| -9.6
| -7.5
| -9.8
| -8.4
| -6.9
| -8
| -7.4
| 0.63804
|
ZNRLMGFXSPUZNR-UHFFFAOYNA-N
|
N1C2=C(C=CC=C2)C(=CC1(C)C)C
| -7.5
| -7.7
| -8.1
| -8.1
| -7.7
| -7.1
| -7.7
| -5.5
| -7.8
| -6.7
| -7.3
| -7.5
| -6.1
| -8.1
| -6.8
| -6.3
| -6.2
| -7
| -7.3
| -8.2
| -7
| -7.6
| -7.5
| -6.9
| -7.5
| -7.3
| -8.2
| -7.2
| -7.3
| -6.4
| -7.4
| -6.4
| -7.5
| -6.7
| -7.6
| -7.3
| -7.4
| -6.7
| -7.7
| -9.1
| -6.2
| -6.3
| -7
| -7
| -6.9
| -6.2
| -7.1
| -8
| -6.7
| -6.8
| -6.8
| -7.3
| -6.2
| -8
| -6.5
| -8.2
| -6.6
| -7.2
| 0.634429
|
WUWDLXZGHZSWQZ-HCKMINDGNA-N
|
O=C1NC2=C(C1=CC=3NC(=CC3C)C)C=CC=C2
| -9.2
| -10.1
| -8.3
| -9.8
| -9.1
| -8.3
| -8.3
| -7.1
| -8.8
| -8.1
| -7.8
| -9
| -7.3
| -9.6
| -9.9
| -7.7
| -8
| -8.8
| -9
| -9.7
| -8.9
| -7.7
| -8
| -8.2
| -8.6
| -8
| -8.9
| -8.7
| -8.6
| -8.2
| -9
| -8.3
| -9
| -9.7
| -9.6
| -8.4
| -8
| -7.8
| -9.2
| -10.5
| -6.8
| -7.6
| -8.9
| -8.7
| -9
| -8.4
| -9.7
| -8.3
| -8.5
| -7.8
| -8.6
| -8.8
| -7.7
| -8.9
| -8.1
| -9.1
| -7.8
| -8.6
| 0.736504
|
XSDQTOBWRPYKKA-DTLMUMOONA-N
|
C=1(N=C(Cl)C(=NC1N)N)C(N=C(N)N)=O
| -6.2
| -7
| -7.4
| -7.3
| -7
| -6.8
| -6.9
| -6.2
| -7.6
| -7.5
| -6.7
| -6.3
| -6.6
| -6.4
| -6.8
| -6.4
| -6.7
| -7.5
| -7
| -8.6
| -7
| -5.8
| -6.5
| -6.9
| -6.7
| -7
| -7
| -7
| -7
| -6.4
| -7.1
| -6.5
| -6.6
| -8
| -7.3
| -6.7
| -7
| -6.2
| -6.6
| -8.2
| -6
| -6.5
| -6.4
| -6.4
| -6.6
| -7.1
| -7.6
| -7
| -7
| -7.7
| -7.5
| -7.4
| -5.9
| -6.7
| -6.3
| -7.3
| -7
| -6.7
| 0.344092
|
RAMROQQYRRQPDL-TZXBXINNNA-N
|
C12=C(C(NC=3C=C(N)C=C(C3)Cl)=NC(=N1)N[C@H](C(C)C)CO)N=CN2C(C)C
| -8.3
| -7.4
| -7.9
| -8.5
| -8.8
| -7.9
| -5.3
| -7.4
| -9.2
| -8
| -9
| -7.2
| -7.7
| -8.9
| -7.2
| -7.7
| -9
| -7.9
| -9.1
| -9.3
| -5.9
| -6.6
| -8.1
| -8.5
| -6.3
| -8.6
| -7.8
| -6.8
| -6.7
| -8.6
| -7.9
| -7.6
| -7.9
| -8.3
| -8.7
| -7.9
| -7.7
| -8
| -7.8
| -9.3
| -6.7
| -7.4
| -8
| -8.5
| -8.3
| -8.3
| -8
| -7.5
| -8.8
| -8.2
| -8.6
| -8.4
| -7.4
| -8.6
| -7.6
| -5.8
| -8.5
| -6.7
| 0.443193
|
XQYZDYMELSJDRZ-UHFFFAOYNA-N
|
C1=2C(=NC=CC1=CC(OC)=C(C2)OC)CC=3C=C(OC)C(=CC3)OC
| -8.8
| -9.5
| -8.5
| -9
| -8.9
| -7.1
| -8.8
| -7
| -9
| -6.9
| -7.7
| -8.6
| -6.8
| -8.9
| -8.1
| -7.6
| -7.8
| -7.3
| -8.3
| -9.1
| -7.7
| -7
| -7.7
| -8.3
| -6.5
| -7.8
| -8.8
| -7.2
| -8.6
| -7.6
| -7.7
| -7.7
| -7.8
| -7.4
| -7.5
| -8.2
| -7.9
| -7.7
| -8.4
| -9.1
| -6.8
| -6.9
| -8.2
| -8.1
| -8.5
| -7.1
| -8.2
| -8.4
| -8.3
| -7.2
| -8.1
| -8
| -8.2
| -8.5
| -7.8
| -9.5
| -6.9
| -6.1
| 0.682418
|
TZBJGXHYKVUXJN-UHFFFAOYNA-N
|
C=1C(O)=CC(O)=C2C(=O)C(=COC12)C3=CC=C(O)C=C3
| -7.2
| -10.3
| -8.5
| -10.1
| -8.7
| -8.8
| -8.9
| -7.6
| -9.2
| -8.9
| -8.4
| -9.5
| -7.5
| -9.4
| -9
| -7.8
| -7.9
| -8.2
| -8.6
| -9.4
| -9.1
| -8.6
| -8.2
| -7.9
| -8.5
| -8.2
| -9
| -9
| -8.9
| -7.5
| -8.5
| -8.5
| -8.3
| -9.7
| -9.1
| -8.2
| -8.5
| -7.5
| -9.1
| -9.4
| -7.1
| -7.3
| -8.3
| -8.9
| -8.7
| -8
| -9.8
| -8.2
| -8.8
| -7.9
| -8.8
| -8.9
| -8.3
| -8.9
| -8.1
| -9.4
| -7.6
| -7.7
| 0.631833
|
GCIKSSRWRFVXBI-ZYBQDSMONA-N
|
N=1C(=NC(NC2=NNC(=C2)C)=CC1N3CCN(C)CC3)SC=4C=CC(NC(C5CC5)=O)=CC4
| -8.5
| -8.6
| -9.5
| -10
| -9.4
| -9.1
| -5
| -7.9
| -9.6
| -7.4
| -8
| -7.9
| -7.8
| -9.5
| -8.1
| -7.7
| -9.7
| -8.9
| -9.3
| -10
| -6.7
| -7.6
| -9
| -10.6
| -6
| -9.1
| -8.7
| -8.1
| -6
| -8.6
| -8.3
| -9.4
| -9.8
| -10.7
| -7.9
| -8.5
| -8.6
| -8.8
| -9.2
| -9.1
| -7.3
| -9
| -9.2
| -10.3
| -9.3
| -8.7
| -9.2
| -9.2
| -9.9
| -10.1
| -10.2
| -8.4
| -9
| -8.6
| -8.8
| -6.9
| -9.2
| -7.6
| 0.456816
|
KFAKESMKRPNZTM-LILDFLRNNA-N
|
SC1=C2C(=NC=3C1=CC=CC3)C(OC)=CC=C2OC
| -7.3
| -6.7
| -7
| -8
| -7.2
| -8.4
| -7
| -5.9
| -8.1
| -7.7
| -6.8
| -6.1
| -6.4
| -8.3
| -6.3
| -6.8
| -7.1
| -6.3
| -8
| -8.4
| -6.7
| -6.1
| -7.7
| -7.3
| -6
| -7.5
| -8.5
| -6.4
| -6.9
| -7.2
| -7.6
| -7.3
| -6.5
| -6.6
| -8
| -7.5
| -6.7
| -6.6
| -7.9
| -9.5
| -5.9
| -6.6
| -7.3
| -7.8
| -6.7
| -6.8
| -7.5
| -6.5
| -7.3
| -6.4
| -7.4
| -8.3
| -6.6
| -8
| -7.2
| -6.4
| -6.7
| -5.7
| 0.569441
|
GDQXJQSQYMMKRA-QVUQFMIFNA-N
|
N1=CN=C2N(N=C(CC3=C4C(=CC=C3)C=CC=C4)C2=C1N)C(C)(C)C
| -8.7
| -9.7
| -8.3
| -10
| -10.6
| -8.2
| -9.1
| -7.6
| -11.4
| -8.9
| -10
| -7.5
| -8.2
| -10.7
| -7.7
| -7.9
| -8.9
| -9.8
| -10.2
| -12
| -9
| -7.7
| -9.4
| -10.1
| -6.9
| -9.1
| -9.2
| -7.7
| -9.9
| -8.6
| -9.2
| -9.4
| -8.6
| -9.2
| -9.5
| -7.7
| -8
| -9.1
| -10.5
| -10.6
| -7.8
| -7.7
| -10
| -9.5
| -9.4
| -9.3
| -8.8
| -9.4
| -9.1
| -8.4
| -9.5
| -9.4
| -9.3
| -10.3
| -9.3
| -10.8
| -8.5
| -7.7
| 0.604472
|
OLUKILHGKRVDCT-HCKMINDGNA-N
|
N1C(CC2=C(C3=C1C=CC=C3)NC4=C2C=C(C=C4)N(=O)=O)=O
| -8.7
| -9.6
| -8.6
| -10.1
| -9.9
| -9.7
| -7.8
| -7.8
| -10.8
| -9.6
| -9.1
| -7.7
| -7.7
| -10.6
| -7.5
| -8.9
| -8.9
| -9
| -10.2
| -10.7
| -10.5
| -8.8
| -9
| -9.6
| -8.7
| -9.1
| -9.4
| -8.2
| -9.7
| -9.2
| -9.6
| -9.5
| -8.9
| -8.2
| -9.3
| -9.6
| -8.6
| -8.7
| -10.3
| -10
| -7.4
| -8.4
| -10
| -9.7
| -9.6
| -8.8
| -9.5
| -9.4
| -9.8
| -9
| -10
| -9.8
| -9.1
| -9.2
| -9.3
| -9.6
| -8.5
| -7.3
| 0.532981
|
MHWLWQUZZRMNGJ-WYUMXYHSNA-N
|
C=1(C(C=2C=CC(=NC2N(C1)CC)C)=O)C(=O)O
| -7.1
| -7.5
| -6.6
| -7.7
| -7.3
| -7.6
| -7.9
| -6.6
| -7.3
| -6.8
| -7.6
| -6.5
| -7.2
| -8
| -6.5
| -7.1
| -6.5
| -7.3
| -7.3
| -8
| -7
| -6.9
| -6.8
| -7.1
| -7.3
| -7.1
| -7.8
| -7.1
| -7.5
| -7
| -7.2
| -6.6
| -6.2
| -7
| -8
| -7.4
| -6.9
| -6.7
| -7.6
| -9.3
| -6.1
| -7
| -7.1
| -7.1
| -7.3
| -7
| -6.9
| -7.1
| -7
| -6.3
| -6.9
| -7.5
| -6.5
| -7.8
| -6.6
| -8.8
| -6.4
| -6
| 0.849524
|
CGIGDMFJXJATDK-QWOVJGMINA-N
|
ClC=1C=CC(C(=O)N2C3=C(C(=C2C)CC(=O)O)C=C(OC)C=C3)=CC1
| -7.4
| -7.7
| -7.9
| -8.4
| -8.1
| -7.3
| -7.1
| -7.3
| -9.7
| -7.2
| -9.3
| -7.3
| -7.3
| -8.8
| -6.5
| -8.7
| -8.1
| -8
| -8.7
| -10.2
| -9.7
| -7.1
| -8.2
| -8.7
| -5.7
| -7.9
| -7.6
| -7.3
| -8.9
| -7.7
| -8.6
| -7.4
| -7.3
| -7.9
| -6.3
| -7.2
| -8.2
| -7.9
| -8.6
| -10
| -6.8
| -6.6
| -8.4
| -8.7
| -8.6
| -7.6
| -8.7
| -7.8
| -9
| -7.6
| -8.2
| -8.6
| -8.1
| -8.9
| -7.9
| -6.3
| -7.5
| -6.8
| 0.767807
|
YMTINGFKWWXKFG-UHFFFAOYNA-N
|
C(C(OC1=CC=C(C(C=2C=CC(=CC2)Cl)=O)C=C1)(C)C)(OC(C)C)=O
| -8.5
| -9.3
| -9
| -9.1
| -9.2
| -7.8
| -8.8
| -6.7
| -8.7
| -7.2
| -7.6
| -9
| -6.9
| -9.4
| -7.7
| -8.1
| -8.3
| -7.8
| -8.4
| -10.1
| -7.8
| -7.1
| -7.6
| -7.9
| -7
| -8.1
| -8.3
| -7.8
| -8.6
| -7
| -8.5
| -8.1
| -9
| -8.2
| -8
| -8
| -7.9
| -7.6
| -8.8
| -9
| -7.2
| -7.3
| -9
| -8.6
| -9
| -8
| -9
| -8.7
| -8.9
| -8.2
| -8.3
| -7.6
| -8.1
| -8
| -7.3
| -9.8
| -7.8
| -8.6
| 0.554062
|
MYKOWOGZBMOVBJ-MPIMZMORNA-N
|
C1=2C3=CC=CC1=C(C=CC2C=4N(C3=O)C=5C=CC=CC5N4)C(O)=O
| -9.7
| -11.2
| -8.1
| -10.3
| -9.8
| -9.9
| -8
| -8.5
| -10
| -8.8
| -9
| -8
| -8.3
| -10.6
| -9.3
| -9.1
| -9.1
| -8.8
| -10.1
| -11.6
| -10.5
| -9.2
| -9.4
| -10.1
| -10.9
| -9.9
| -10.9
| -8
| -10.2
| -9.1
| -10.6
| -9.4
| -8.3
| -9.1
| -9.3
| -9.6
| -8.7
| -9.7
| -11
| -11.7
| -7.8
| -9
| -10.4
| -9.6
| -10
| -9.6
| -9.8
| -9.3
| -9.7
| -8.3
| -9.6
| -11
| -8.8
| -11.1
| -9.5
| -9.7
| -9.1
| -8.1
| 0.515174
|
WHKWRDQKKUPBMN-UYBDAZJANA-N
|
ClC1=CC=C(CNC2=NN3C(=NN=C3C=C2)C=4C=CC=CC4)C=C1
| -10.4
| -10.6
| -9.3
| -10.5
| -9.9
| -9
| -9.2
| -7.8
| -10.1
| -8.1
| -8.7
| -8.9
| -7.7
| -9.1
| -9.4
| -9.2
| -10
| -9.4
| -9.9
| -10.4
| -7.7
| -8.2
| -9.2
| -9.9
| -7
| -9.3
| -9.4
| -7.8
| -9.5
| -7.8
| -10.2
| -8.8
| -9.9
| -10.1
| -9.3
| -9.3
| -9.5
| -9.2
| -9.8
| -10.7
| -7.5
| -8.8
| -9.9
| -9.8
| -10
| -9.3
| -11.1
| -9.8
| -10.3
| -9.6
| -9.8
| -9.5
| -9.8
| -10.1
| -8.2
| -10.1
| -9.2
| -10.1
| 0.610828
|
SKIVFJLNDNKQPD-KZFATGLANA-N
|
S(NC(=O)C)(C1=CC=C(C=C1)N)(=O)=O
| -6.5
| -6.8
| -6.7
| -7.4
| -7
| -6.6
| -6.7
| -5.8
| -7.2
| -7.2
| -6.2
| -6.3
| -6
| -6.6
| -6.2
| -6
| -5.9
| -6.4
| -6.2
| -6.9
| -6.3
| -6.6
| -5.9
| -6
| -6.3
| -6.1
| -6.6
| -6.6
| -6.3
| -6.5
| -6.2
| -5.9
| -6.6
| -6.9
| -7
| -6.3
| -6.8
| -6.2
| -6.5
| -7.8
| -5.5
| -6.1
| -6.2
| -6.5
| -7
| -6.8
| -7.2
| -6.6
| -6.8
| -6.4
| -6.8
| -6.5
| -5.9
| -6.5
| -6.2
| -6.9
| -6.3
| -6.7
| 0.682817
|
QMGUOJYZJKLOLH-LELJVTLKNA-N
|
CN(C)CCCN1C=C(C2=C1C=CC=C2)C=3C(=O)NC(=O)C3C=4C5=CC=CC=C5NC4
| -9.6
| -8.5
| -7.7
| -8.9
| -10.1
| -8.2
| -6.8
| -8.3
| -10.6
| -6.2
| -8.7
| -8
| -8.4
| -9.6
| -7
| -8.1
| -9.7
| -8.1
| -10.7
| -10.5
| -6.9
| -7.5
| -8.6
| -10.7
| -6
| -7.4
| -8.6
| -8.5
| -9.3
| -7.4
| -9.2
| -8.4
| -8.1
| -8.1
| -6.8
| -7.4
| -8
| -8.9
| -9.8
| -10.4
| -7.8
| -7.4
| -9.7
| -10.1
| -9.4
| -8.8
| -9
| -9.9
| -9.1
| -9.1
| -9.3
| -7.6
| -8.9
| -9.9
| -8.4
| -7.5
| -9.4
| -6.8
| 0.475209
|
ZFXYFBGIUFBOJW-FZOZFQFYNA-N
|
N1(C2=C(NC=N2)C(N(C1=O)C)=O)C
| -5.6
| -6.5
| -6.5
| -6.5
| -6.3
| -5.8
| -7
| -5.5
| -6
| -6.9
| -5.7
| -5.4
| -6.1
| -5.8
| -6
| -5.5
| -5.6
| -7.1
| -6.6
| -6.6
| -5.9
| -5.8
| -5.6
| -6.2
| -6
| -5.6
| -6.2
| -6.4
| -5.8
| -5.9
| -6.1
| -5.4
| -5.4
| -6
| -6.1
| -6
| -5.9
| -5.7
| -5.7
| -6.9
| -5
| -6.1
| -5.8
| -5.7
| -6
| -6
| -5.7
| -6.6
| -6
| -5.9
| -6.7
| -6.1
| -5.1
| -5.8
| -5.3
| -6.1
| -5.7
| -6.1
| 0.562472
|
BIWGYFZAEWGBAL-QSPFTBNGNA-N
|
C12=C(C=CC=C1)NC(N2C3CCN(CC3)CC4=CC=C(C=C4)C=5C(=NC=6C(=CC7=C(C6)N=CN7)N5)C8=CC=CC=C8)=O
| -10.9
| -12.2
| -12
| -12.9
| -13.3
| -11.6
| -0
| -10.1
| -10.7
| -10.2
| -11.5
| -10.1
| -10.9
| -10.1
| -11.5
| -10.2
| -10.7
| -9.6
| -11.2
| -13.7
| -8.7
| -10.7
| -11.2
| -11.1
| -7.6
| -10.5
| -10.6
| -10.9
| -7.9
| -9.6
| -10.4
| -11.1
| -10.9
| -13.3
| -9.7
| -10.6
| -11.2
| -11.6
| -11.5
| -12.7
| -9.1
| -10.6
| -12.5
| -11.9
| -11.8
| -11
| -12.2
| -11.4
| -11.7
| -10.2
| -11.3
| -10.7
| -9.2
| -10.9
| -10.7
| -7.9
| -11
| -10
| 0.26105
|
BPICBUSOMSTKRF-YHMJCDSINA-N
|
C1(NC=2C(=CC=CC2C)C)=NCCCS1
| -6.6
| -8.2
| -5.9
| -7.4
| -7.3
| -6.4
| -6.2
| -5.5
| -7.6
| -7.7
| -7.2
| -7.2
| -6
| -6.6
| -5.8
| -6.4
| -6.4
| -7.1
| -7.1
| -7.1
| -7.6
| -5.4
| -7.2
| -7
| -7.3
| -7.2
| -7.4
| -7.4
| -6.8
| -6.4
| -6.9
| -6.7
| -7.8
| -6.3
| -7.4
| -7.1
| -6.6
| -6.3
| -7.1
| -7.8
| -5.8
| -6.1
| -6.7
| -7
| -7
| -5.6
| -7
| -6.7
| -7.7
| -6
| -6.8
| -6.8
| -6.9
| -7.2
| -6.8
| -7.5
| -5.9
| -6.4
| 0.78561
|
BGIYKDUASORTBB-LQFNOIFHNA-N
|
FC1=CC=C(C=2N=C(NC2C3=CC=NC=C3)C=4C=CC(N(=O)=O)=CC4)C=C1
| -10.3
| -9
| -8.6
| -9.5
| -10.1
| -7.8
| -8.1
| -8.2
| -9.5
| -9.1
| -9.8
| -8.4
| -8.1
| -10.2
| -8.9
| -8.2
| -9
| -8.8
| -9.9
| -10.9
| -9.2
| -9.2
| -9
| -9.3
| -6.6
| -8.9
| -9.1
| -8.8
| -8.8
| -9.5
| -9.1
| -8.7
| -7.8
| -9.3
| -7.9
| -9.8
| -9.3
| -8.6
| -10.7
| -9
| -7.7
| -8.3
| -10.6
| -9.8
| -10.3
| -9.4
| -10.5
| -9.4
| -9.3
| -8.7
| -9.9
| -9.2
| -8.3
| -10.1
| -8.4
| -8.8
| -8.6
| -8.2
| 0.416227
|
IZMJMCDDWKSTTK-UHFFFAOYNA-N
|
O=C1C(C(=O)C2=C1C=CC=C2)C3=NC=4C(C=C3)=CC=CC4
| -9.9
| -11.8
| -9.6
| -10.2
| -10.9
| -9
| -10.1
| -7.7
| -10.1
| -9.5
| -9
| -10.1
| -7.8
| -10.5
| -8.9
| -8.5
| -9.7
| -8.5
| -9.8
| -10.7
| -9.7
| -8.5
| -8.9
| -9.1
| -9.7
| -9
| -10.1
| -9.1
| -9.5
| -8.9
| -9.3
| -8.8
| -8.9
| -9.7
| -10.7
| -9.7
| -9.9
| -8.8
| -10.1
| -11.3
| -7.9
| -8.8
| -9.6
| -9.7
| -9.7
| -10.4
| -10.4
| -8.9
| -9.9
| -8.6
| -9.7
| -9.4
| -8.7
| -9.7
| -8.9
| -10.8
| -9.1
| -8.9
| 0.638329
|
VSPFURGQAYMVAN-HPHMPNDVNA-N
|
FC1=CC=C(C=2N=CN(C3CCNCC3)C2C=4N=C(N=CC4)N)C=C1
| -7.6
| -8.4
| -8
| -9.3
| -9.2
| -7.7
| -5.5
| -7.7
| -9.6
| -8.8
| -8.5
| -7.2
| -7.8
| -9.1
| -7.7
| -7.7
| -8.7
| -9.4
| -9.1
| -9.8
| -8.6
| -7
| -8.9
| -8.4
| -6.4
| -8.3
| -9.8
| -8.7
| -7.9
| -8.2
| -8.7
| -8.5
| -8.2
| -7.7
| -9
| -9.1
| -7.5
| -7.7
| -9.2
| -11
| -6.9
| -7.5
| -9.2
| -9.2
| -8.6
| -8.3
| -8.9
| -7.8
| -8.4
| -8.2
| -9.3
| -9.4
| -8.5
| -9
| -8.7
| -8.7
| -7.6
| -6.4
| 0.76716
|
WJCNZQLZVWNLKY-XWKXFZRBNA-N
|
C1=2N=C(C3=CSC=N3)NC1=CC=CC2
| -6.1
| -7.4
| -7.8
| -7.2
| -6.9
| -6.4
| -6.6
| -5.8
| -6.5
| -7.3
| -6.3
| -7.3
| -6.5
| -7.8
| -7
| -6.2
| -6.7
| -7.7
| -6.9
| -7.3
| -6.9
| -6.1
| -6.4
| -6.5
| -6.9
| -6.6
| -7.1
| -7.1
| -6.7
| -6.2
| -6.5
| -6.5
| -6.9
| -8
| -7.1
| -6.8
| -7
| -6.3
| -6.9
| -8.2
| -5.3
| -6.4
| -6.9
| -6.8
| -7.1
| -6.5
| -7.2
| -6.5
| -6.9
| -6.6
| -6.9
| -6.5
| -5.9
| -7.1
| -6.5
| -7.5
| -6.8
| -7.2
| 0.657283
|
ZQUSFAUAYSEREK-UHFFFAOYNA-N
|
C=1(N(C=NC1C2=CC=C(C=C2)F)C3CCC(CC3)O)C=4N=C(N=CC4)OC
| -8.2
| -8
| -7.8
| -8.7
| -8.7
| -7.7
| -5.7
| -7.6
| -9.6
| -8.3
| -7.1
| -7.3
| -7.7
| -8.9
| -7.8
| -7.9
| -8.6
| -9.2
| -9.4
| -9.4
| -8.5
| -7.3
| -8.6
| -9.1
| -6.3
| -7.7
| -9.5
| -8.8
| -8.2
| -8.1
| -8.7
| -8.1
| -8
| -7.9
| -9.1
| -7.4
| -7.2
| -7.4
| -9.6
| -10.6
| -6.9
| -7.5
| -9.6
| -9.5
| -9.2
| -8.6
| -9.4
| -7.9
| -8.4
| -7.8
| -9.6
| -8.3
| -8.5
| -8.7
| -8.3
| -6.8
| -8.1
| -6.4
| 0.761231
|
UHTHHESEBZOYNR-LELJVTLKNA-N
|
BrC1=CC(F)=C(NC2=NC=NC3=CC(OCC4CCN(CC4)C)=C(OC)C=C32)C=C1
| -9.1
| -10.1
| -8.7
| -9.8
| -9.4
| -8.4
| -6.1
| -7.7
| -9
| -7.3
| -8.3
| -8.8
| -7.5
| -9.7
| -8.5
| -8.5
| -10.1
| -8.9
| -9.3
| -10.2
| -6.8
| -7.5
| -8.4
| -9.2
| -6.1
| -9
| -9.2
| -8.3
| -8.9
| -8
| -8.4
| -8.9
| -9.7
| -9.3
| -7.9
| -9.1
| -8.9
| -8.4
| -9.2
| -9.2
| -7.6
| -7.7
| -10
| -9.3
| -9.6
| -8.5
| -10.1
| -10
| -9.4
| -9.3
| -9.4
| -8.6
| -8.3
| -8.9
| -8.8
| -9.4
| -8.2
| -7.1
| 0.541529
|
JFIOVJDNOJYLKP-UHFFFAOYNA-N
|
C=1(SC2=C(C(Cl)=CC(=C2)Cl)O)C(=C(Cl)C=C(C1)Cl)O
| -6.8
| -7.3
| -5.7
| -7
| -7.4
| -6.7
| -7.5
| -5.9
| -8.2
| -6.5
| -7.6
| -6.5
| -6.6
| -7.1
| -6.4
| -7
| -6.9
| -6.4
| -7
| -8.2
| -8.2
| -5.3
| -6.8
| -7.1
| -7.9
| -7.1
| -7.7
| -7.6
| -7.8
| -6.6
| -7.5
| -6.9
| -7.1
| -7
| -7.8
| -6.8
| -7
| -6.1
| -7.9
| -8
| -6
| -6.5
| -7.2
| -7.2
| -7.1
| -6.5
| -7.1
| -6.6
| -7.2
| -6.3
| -7.5
| -7.7
| -7.2
| -7.2
| -7.2
| -7.7
| -7.2
| -5.4
| 0.707921
|
LNEPOXFFQSENCJ-UHFFFAOYNA-N
|
C1(CCN(CC1)CCCC(C=2C=CC(=CC2)F)=O)(C=3C=CC(=CC3)Cl)O
| -9.7
| -9.6
| -9.1
| -10
| -9.9
| -8.6
| -9.1
| -7.5
| -9.4
| -8.5
| -8.1
| -9
| -7.3
| -9.5
| -8.3
| -8.2
| -9.2
| -9.4
| -9.3
| -9.9
| -8.6
| -7.7
| -8.6
| -9.1
| -8
| -8.6
| -8.8
| -8.5
| -9.3
| -7.8
| -8.2
| -8.3
| -9.9
| -9.8
| -8.9
| -8.7
| -8.8
| -8.3
| -8.9
| -9.7
| -7.2
| -8
| -9.1
| -9.2
| -9.4
| -9.4
| -10.9
| -9.8
| -8.8
| -8.9
| -8.7
| -8.1
| -8.4
| -9
| -8.4
| -10.4
| -8.1
| -9.4
| 0.759345
|
KZNIFHPLKGYRTM-UHFFFAOYNA-N
|
C1=CC(O)=CC=C1C=2OC3=C(C(C2)=O)C(=CC(=C3)O)O
| -7.8
| -10
| -8.8
| -9.3
| -9.7
| -8.5
| -9.1
| -7.4
| -9
| -8.2
| -8.7
| -9.5
| -7.7
| -9.3
| -8.8
| -7.9
| -8.5
| -7.9
| -9.1
| -10.2
| -9.1
| -7.8
| -8.4
| -8.1
| -8.5
| -8.1
| -9.1
| -9.2
| -8.6
| -8
| -9.1
| -8.3
| -9.1
| -9.5
| -9.8
| -8.8
| -7.5
| -7.9
| -10.4
| -10.1
| -7.2
| -7.7
| -8.4
| -8.9
| -9.4
| -7.9
| -9.5
| -8.7
| -8.6
| -8.2
| -9.2
| -8.9
| -8.5
| -9.2
| -8.5
| -9.5
| -7.7
| -8.6
| 0.631833
|
ODYAQBDIXCVKAE-LQFNOIFHNA-N
|
C1=CC(F)=C(C=2C=CC(CCCC(NC=3C=CC(=CC3)O)=O)=CC2)C=C1
| -10.4
| -10.3
| -9.2
| -10.5
| -10.1
| -8.9
| -9.9
| -7.7
| -10.2
| -9.3
| -9.1
| -10.2
| -8.2
| -11.4
| -9.8
| -8.7
| -9.2
| -9.9
| -9.9
| -10.8
| -8.5
| -8.4
| -9.1
| -10.1
| -8.4
| -8.5
| -9.6
| -8.9
| -10
| -8
| -8.8
| -8.4
| -10.5
| -10.1
| -8.4
| -9.4
| -9.2
| -9.2
| -9.7
| -10.7
| -8.2
| -8.1
| -10
| -9.8
| -10.9
| -8.8
| -11
| -10.1
| -10.2
| -9.2
| -8.9
| -8.8
| -8.9
| -10.6
| -8.2
| -11.5
| -8.8
| -10.4
| 0.604007
|
IMFYAZJNDOZIFV-YAQRNVERNA-N
|
O=C(N(C1=CC=CC=C1)C2=CC=CC=C2)NC
| -8.5
| -7.1
| -8
| -7.3
| -7.8
| -7.7
| -6.3
| -5.7
| -8
| -7.9
| -7.3
| -6.5
| -6.2
| -7.8
| -7
| -6.7
| -7.4
| -7.6
| -7.2
| -7.9
| -7.7
| -5.5
| -7.3
| -7.6
| -7.2
| -7.5
| -8.6
| -7.8
| -8.1
| -7.5
| -7.2
| -6.3
| -6.9
| -7.5
| -8.4
| -7.2
| -6.3
| -6.6
| -8
| -9
| -5.8
| -6.3
| -7.4
| -7.8
| -8.1
| -7.4
| -7.5
| -7
| -6.5
| -6.6
| -7.3
| -7.9
| -7.5
| -7.8
| -6.9
| -8.3
| -6.7
| -5.9
| 0.837717
|
JRXXJRYEPAWUPJ-LQFNOIFHNA-N
|
FC1=CC=C(C=2N=C(NC2C3=CC=NC=C3)C=4C=CC(=O)CC4)C=C1
| -10
| -8
| -9.4
| -10.6
| -9.8
| -7.8
| -7.1
| -7.7
| -9.7
| -9.3
| -9.7
| -7.9
| -7.9
| -10.2
| -8.5
| -8.6
| -9
| -8.8
| -9.9
| -10.9
| -9.5
| -8.9
| -8.7
| -8.8
| -6.4
| -9
| -9.5
| -9.3
| -8.7
| -9.2
| -9.3
| -8.5
| -8.7
| -9.3
| -9.5
| -9.4
| -8.9
| -8.8
| -10.6
| -10.8
| -7.4
| -8.9
| -10.6
| -9.8
| -10.8
| -9.4
| -9.8
| -8.2
| -9.3
| -9
| -10.4
| -9.1
| -8.9
| -10.3
| -8.4
| -9
| -8.4
| -8.2
| 0.782688
|
UCAGLBKTLXCODC-ZLUQDFOANA-N
|
C=1C=C(C=CC1S(N)(=O)=O)C(O)=O
| -6.1
| -6.5
| -6.8
| -7.2
| -6.8
| -6
| -6.9
| -5.7
| -7.1
| -6.4
| -6.2
| -6.8
| -6.7
| -6.9
| -6.9
| -6.2
| -6.1
| -6.8
| -6.9
| -6.9
| -6.5
| -7.1
| -6.2
| -6.7
| -6.1
| -6.1
| -6.6
| -6.2
| -6.5
| -5.7
| -6.3
| -5.6
| -6.3
| -7.2
| -7.6
| -6.3
| -6.4
| -5.9
| -6.5
| -7.5
| -5.7
| -6.4
| -6
| -6
| -6.6
| -5.9
| -6.7
| -6.3
| -6.3
| -6.4
| -6.7
| -6.6
| -5.8
| -7.1
| -6.1
| -6.4
| -5.7
| -6.3
| 0.704946
|
PWNFEFRGKMPFSG-UYBDAZJANA-N
|
N12N=C(NCC3=CC=C(C=C3)C)C=CC1=NN=C2C=4C=CC=CC4
| -9.4
| -9
| -9.2
| -10.6
| -10.1
| -9.5
| -8.2
| -8.1
| -10.6
| -9.5
| -10.3
| -8.3
| -7.8
| -10.8
| -9.3
| -8.9
| -9.2
| -9.5
| -10
| -10.8
| -9.1
| -7.8
| -9.2
| -9.5
| -8.2
| -9.4
| -9.7
| -9.1
| -9.8
| -8.8
| -9.9
| -8.8
| -9.7
| -9.4
| -9.6
| -9.4
| -9.5
| -9.4
| -9.9
| -11.6
| -7.7
| -7.7
| -10.9
| -10.9
| -9.8
| -9.2
| -10
| -8.8
| -9.4
| -9.4
| -9.9
| -9.7
| -8.5
| -10.5
| -9.2
| -8.9
| -9.1
| -8
| 0.623534
|
ASWVTGNCAZCNNR-WYUMXYHSNA-N
|
C1=C(C=CC(=C1)N)S(=O)(=O)NC=2N=C(C=C(N2)C)C
| -8.1
| -8.2
| -8
| -7.7
| -8.2
| -8.4
| -7.6
| -6.4
| -8.4
| -7.5
| -7.4
| -7.7
| -7.4
| -7.7
| -7.2
| -7.1
| -7.6
| -7.2
| -7.6
| -8.7
| -7.9
| -6.4
| -7.4
| -7.6
| -7.7
| -7.3
| -8.3
| -8.2
| -7.8
| -8.4
| -7.5
| -7.4
| -7.3
| -8.7
| -8.7
| -8.4
| -7.2
| -6.9
| -8.2
| -9.2
| -6.5
| -6.8
| -8.3
| -8.3
| -8.5
| -7.6
| -8.6
| -7.6
| -8.2
| -7.4
| -8.3
| -8
| -6.8
| -7.9
| -7.8
| -8.4
| -7.8
| -7.9
| 0.828527
|
RJMUSRYZPJIFPJ-WYUMXYHSNA-N
|
C=1(C=CC(=CC1Cl)N(=O)=O)NC(=O)C=2C(=CC=C(C2)Cl)O
| -8.7
| -9.7
| -8.8
| -9.3
| -9.2
| -7.8
| -9.2
| -7.3
| -8
| -7
| -7.9
| -8.9
| -7.7
| -8.8
| -8.6
| -7.9
| -8.3
| -8.2
| -9.1
| -10.3
| -9
| -7.3
| -7.6
| -8
| -8.8
| -8.1
| -9.1
| -6.6
| -8.5
| -7.5
| -8.5
| -8.1
| -8.6
| -9
| -8.8
| -8.1
| -7.8
| -7.4
| -8.2
| -8.9
| -6.7
| -7.8
| -8.9
| -8.1
| -8.3
| -8.1
| -8.8
| -8.4
| -8.4
| -8.5
| -8.9
| -8.3
| -8.7
| -8.7
| -8.1
| -9.2
| -7.9
| -8.5
| 0.66118
|
IOLBYIOJCSEGOX-GPQMBLKYNA-N
|
O=N(=O)C=1C=CC(N=S(O)(=O)C)=C(C1)OC2=CC=CC=C2
| -7.8
| -8
| -7.7
| -7.8
| -8
| -7.9
| -6.1
| -6.7
| -8
| -7.3
| -7.1
| -6.8
| -7.3
| -8.6
| -6.6
| -7.4
| -7.9
| -8.1
| -8.1
| -9.3
| -5.6
| -7.1
| -7.4
| -8.3
| -6.5
| -7.8
| -9.1
| -7.8
| -7.2
| -8
| -7.7
| -7.3
| -7
| -7.8
| -9.3
| -7.5
| -7.5
| -7.1
| -7.8
| -9.4
| -6.5
| -7
| -8.1
| -7.9
| -8
| -7.8
| -7.3
| -7.6
| -8.1
| -7.1
| -8.2
| -8.2
| -7.3
| -7.7
| -7.4
| -7.2
| -7.5
| -6.4
| 0.686507
|
YOELZIQOLWZLQC-UHFFFAOYNA-N
|
FC1=CC=C(C=C1)C=2N=C3SCCN3C2C=4C=CN=CC4
| -7.5
| -7.9
| -7.9
| -8.4
| -8.7
| -6.9
| -6
| -6.6
| -8.6
| -8.6
| -7.8
| -6.9
| -7.7
| -8.2
| -7.2
| -7.2
| -7.9
| -8.3
| -8.8
| -9.4
| -8.1
| -7.1
| -7.4
| -7.6
| -5.3
| -7.9
| -8.7
| -8.8
| -7.2
| -8
| -8.2
| -7.7
| -7.4
| -8.3
| -9.7
| -8
| -7.2
| -7.4
| -9.2
| -10.5
| -6.4
| -7.1
| -8.7
| -8.7
| -8.3
| -7.3
| -7.4
| -7.2
| -8.1
| -8
| -8
| -8
| -8.2
| -8.6
| -7.9
| -7.3
| -7.5
| -6.2
| 0.719438
|
LPEPZBJOKDYZAD-LILDFLRNNA-N
|
C=1(C=CC=CC1NC=2C=C(C=CC2)C(F)(F)F)C(=O)O
| -8.9
| -9.9
| -8.4
| -9.5
| -9
| -8
| -9.2
| -6.9
| -8.8
| -8.4
| -8.3
| -8.9
| -7
| -9
| -7.8
| -7.9
| -8.3
| -8.1
| -9.2
| -9.4
| -9
| -8.5
| -8
| -7.9
| -8.3
| -8.1
| -9.6
| -8.9
| -8.1
| -8.5
| -8.3
| -7.8
| -8.3
| -9.1
| -9.1
| -8.7
| -8.2
| -8.3
| -8.8
| -10.4
| -7
| -7.8
| -8.5
| -8.7
| -9
| -8.2
| -9.5
| -8.4
| -8.6
| -7.8
| -8.9
| -9
| -8.3
| -8.7
| -8.2
| -9.5
| -7.7
| -9.2
| 0.888225
|
MQJKPEGWNLWLTK-UHFFFAOYNA-N
|
S(C=1C=CC(=CC1)N)(C=2C=CC(=CC2)N)(=O)=O
| -7.5
| -7.2
| -7.7
| -8.5
| -7.6
| -7.5
| -6.4
| -6
| -8.1
| -7.6
| -7.7
| -7.5
| -6.5
| -7.6
| -6.6
| -7
| -6.7
| -6.2
| -7.5
| -7.5
| -7.5
| -6.4
| -6.7
| -7.1
| -7.3
| -6.8
| -7.4
| -7.6
| -7
| -6.5
| -6.9
| -6.6
| -7.2
| -7.7
| -8.2
| -7.5
| -6.4
| -6.4
| -8
| -8.4
| -6.5
| -6.4
| -7
| -7.4
| -8.4
| -6.9
| -7.6
| -6.9
| -7.7
| -6.7
| -7.5
| -7.6
| -6.6
| -7.5
| -7
| -7.3
| -6.6
| -7
| 0.791627
|
NKANXQFJJICGDU-QPLCGJKRNA-N
|
C(=C(\C=1C=CC=CC1)/CC)(\C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
| -7.1
| -7.2
| -7.7
| -8.5
| -8.8
| -7.7
| -5
| -6.6
| -8.2
| -9.1
| -6.4
| -7.1
| -6.9
| -9.1
| -6.6
| -7.3
| -7.9
| -7.3
| -8.8
| -9.9
| -5.6
| -6.6
| -8.9
| -7.6
| -5.5
| -9
| -8.9
| -9.9
| -7.7
| -6.5
| -8.8
| -7.5
| -6.2
| -7.7
| -8.2
| -8
| -7.2
| -8.4
| -10.4
| -8.8
| -6.1
| -6.2
| -8.4
| -9.2
| -8.7
| -7.5
| -8.2
| -7.5
| -7.9
| -7.8
| -9.3
| -9
| -7.4
| -8.5
| -7.2
| -6.9
| -7.1
| -6.9
| 0.450573
|
ZZVUWRFHKOJYTH-UHFFFAOYNA-N
|
C=1C=C(C=CC1)C(OCCN(C)C)C=2C=CC=CC2
| -8.1
| -6.6
| -7.5
| -7.6
| -7.4
| -7.2
| -7.1
| -5.8
| -8.6
| -7.1
| -7.2
| -6.7
| -6.2
| -8.3
| -7.1
| -6.6
| -7.1
| -6.9
| -8
| -8.1
| -7.6
| -6.5
| -7
| -6.8
| -7.4
| -7.3
| -8.3
| -7.7
| -7.4
| -7.2
| -6.9
| -6.4
| -7.2
| -7.4
| -8.5
| -7.1
| -6.4
| -6.9
| -7.9
| -9.2
| -5.7
| -6.2
| -7.2
| -7.8
| -7.3
| -7.1
| -7
| -6.9
| -7.2
| -6.8
| -6.9
| -7.9
| -6.8
| -7.5
| -6.7
| -8
| -6.3
| -7.6
| 0.78455
|
RVOLLAQWKVFTGE-UHFFFAOYNA-N
|
C(OC=1C=[N+](C)C=CC1)(N(C)C)=O
| -5.2
| -6
| -5.9
| -6
| -5.8
| -5.6
| -6.1
| -4.6
| -5.7
| -5.5
| -5.2
| -5.9
| -5.4
| -5.7
| -5.3
| -5.3
| -5.5
| -5.7
| -5.7
| -5.9
| -5.7
| -5
| -5.2
| -5.5
| -5.8
| -5.6
| -6.1
| -5.8
| -5.5
| -5.8
| -5.4
| -5.5
| -5.9
| -6.4
| -6.3
| -5.6
| -5.4
| -5.2
| -5.6
| -6.7
| -4.7
| -5.2
| -5.5
| -5.4
| -5.9
| -5.1
| -5.7
| -5.3
| -5.8
| -5.9
| -5.9
| -5.4
| -5.4
| -5.9
| -5.3
| -6
| -5.1
| -5.7
| 0.593415
|
RKWGIWYCVPQPMF-BAINRFMONA-N
|
ClC1=CC=C(S(=O)(=O)NC(=O)NCCC)C=C1
| -7.2
| -7.1
| -7.5
| -7.5
| -7.5
| -7.3
| -7
| -5.8
| -7.7
| -6.7
| -6.3
| -7.1
| -6.1
| -7.8
| -6.6
| -6.4
| -7.3
| -7.1
| -6.7
| -7.5
| -7.2
| -6.2
| -6.6
| -7
| -7.2
| -6.5
| -6.7
| -6.8
| -6.9
| -6.9
| -6.8
| -6
| -6.9
| -7.4
| -7.6
| -7.4
| -6.9
| -6.2
| -6.6
| -8.2
| -5.7
| -6.6
| -7.3
| -7.4
| -7.9
| -6.9
| -7.6
| -7
| -7.3
| -7.1
| -7.1
| -7.4
| -6.1
| -6.8
| -6.9
| -7.2
| -7.1
| -7.2
| 0.879458
|
SGUAFYQXFOLMHL-HPHMPNDVNA-N
|
C=1(C=C(C(CNC(CCC2=CC=CC=C2)C)O)C=CC1O)C(=O)N
| -9
| -9.3
| -8.9
| -9.3
| -9.4
| -8.3
| -9.9
| -7.7
| -9
| -7.5
| -8.4
| -8.7
| -7.4
| -8.3
| -8.4
| -7.5
| -7.5
| -8.7
| -8.8
| -9.3
| -8.4
| -7.5
| -7.9
| -8.5
| -6.9
| -8.2
| -8.3
| -8.5
| -7.7
| -8.1
| -7.5
| -7.5
| -8.8
| -9.1
| -9.1
| -8.2
| -8.2
| -7.5
| -8.7
| -9.8
| -7
| -7.2
| -8.8
| -9.1
| -9
| -8.2
| -9.1
| -9.3
| -9.1
| -8.6
| -9.4
| -8.9
| -8.3
| -8.8
| -7.1
| -9.8
| -8.4
| -8.8
| 0.596839
|
ZNNLBTZKUZBEKO-PLJOYGPPNA-N
|
ClC=1C=C(C(=O)NCCC2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C(OC)=CC1
| -10
| -10
| -9.5
| -10.6
| -10.7
| -9.9
| -6.3
| -8.2
| -9.8
| -9.3
| -9.1
| -9.4
| -8.3
| -10.6
| -8.8
| -9.4
| -9.8
| -10.2
| -9.9
| -10.5
| -7
| -8.7
| -9.7
| -9.9
| -6.6
| -8.7
| -9.5
| -9.2
| -9.5
| -9
| -8.7
| -9.5
| -9
| -10.5
| -10.4
| -10.5
| -9.5
| -9.1
| -9.8
| -10.7
| -7.4
| -8.3
| -9.8
| -10.5
| -9.1
| -10.5
| -10.4
| -9.9
| -9.3
| -9.2
| -9.9
| -9.4
| -8.3
| -9.7
| -8.4
| -8.9
| -9.5
| -9.8
| 0.51918
|
DOEWDSDBFRHVAP-KRXBUXKQNA-N
|
C=1C=C(S(/C=C/C#N)(=O)=O)C=CC1C
| -6.9
| -7
| -6.6
| -7.4
| -6.6
| -6.5
| -7.1
| -5.2
| -7.2
| -6.6
| -6.1
| -6.8
| -5.8
| -7
| -6.6
| -6.3
| -5.9
| -5.7
| -6.3
| -7.2
| -6.3
| -6.7
| -6.3
| -6.3
| -6.3
| -6.2
| -6.6
| -6.3
| -6.3
| -6.2
| -6.2
| -6
| -6.6
| -6.8
| -7.1
| -6.5
| -6.1
| -5.7
| -6.8
| -7.9
| -5.3
| -6.3
| -6.6
| -6.6
| -6.8
| -6.5
| -7.3
| -6.3
| -6.4
| -6.3
| -6.7
| -6.6
| -5.8
| -6.9
| -5.9
| -6.9
| -5.8
| -6.6
| 0.694701
|
ALWKGYPQUAPLQC-UHFFFAOYNA-N
|
[N+](C)(C)(C1=CC(OC(N(C)C)=O)=CC=C1)C
| -6.2
| -6.7
| -7
| -7
| -6.7
| -6
| -6.7
| -5.4
| -6.6
| -6.6
| -6.3
| -6.1
| -6.2
| -6.3
| -6.6
| -6
| -6.3
| -6
| -6.4
| -6.9
| -6.4
| -5.9
| -5.7
| -6.4
| -6.6
| -6
| -6.7
| -5.9
| -6.4
| -5.7
| -6.1
| -6
| -6.2
| -6.5
| -7
| -6.5
| -5.5
| -6.1
| -6.7
| -7.5
| -5.5
| -5.8
| -6.4
| -6.2
| -6.7
| -5.5
| -6.3
| -6.2
| -6.5
| -5.8
| -6.5
| -6.3
| -6
| -6.9
| -5.8
| -7.2
| -5.7
| -6.5
| 0.717081
|
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