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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
YYHQPNJALWCXMP-YAQRNVERNA-N
|
ClC1=CC=C(OCC=2SC(NC(=O)COCC)=NN2)C=C1
| -8 | -8 | -7.7 | -8.2 | -7.5 | -7 | -8.8 | -6 | -7.5 | -7 | -7 | -7.9 | -6.9 | -8 | -7.2 | -6.9 | -7.3 | -7.7 | -7.8 | -9.1 | -7.1 | -6.3 | -7.2 | -7.6 | -7 | -6.9 | -7.2 | -6.9 | -7.9 | -7.2 | -6.8 | -6.8 | -7.4 | -8.3 | -7.4 | -7.7 | -7 | -6.3 | -7.1 | -7.6 | -6 | -7.1 | -7.7 | -7.3 | -7.8 | -7 | -7.9 | -7.2 | -7.6 | -7.8 | -7.5 | -7.3 | -6.8 | -7.3 | -7 | -8.5 | -7.5 | -8 | 0.846103 |
WPLJPVGXESVGPG-UHFFFAOYNA-N
|
ClC1C(=NC=2C(O)=CC=CC2)C(=O)N(C3=CC=C(OCC)C=C3)C1=O
| -8.1 | -10 | -7.8 | -8.3 | -8.7 | -7.3 | -7.6 | -7.3 | -7.6 | -7.4 | -8.1 | -7.5 | -6.9 | -7.4 | -8 | -7.4 | -8.4 | -8.7 | -8.9 | -10.3 | -7 | -6.9 | -7.3 | -8.6 | -7.7 | -8.2 | -9.2 | -7.4 | -9.6 | -7.7 | -7.9 | -8.5 | -8 | -9.1 | -7 | -8 | -7.4 | -7.5 | -9 | -8 | -6.8 | -7.9 | -8.4 | -8.6 | -8.5 | -8.3 | -9 | -8.7 | -8 | -7.2 | -8.9 | -7.6 | -8 | -7.2 | -8.5 | -9.1 | -7.4 | -7.9 | 0.672626 |
QAOLDMCNJJSITG-UHFFFAOYNA-N
|
S(C=1N(N=NN1)CCCOC)CC(=O)N2CCCC2
| -6.1 | -7 | -6.7 | -6.6 | -6.5 | -5.8 | -7 | -5.8 | -6.6 | -6.1 | -6.2 | -7 | -6 | -6.4 | -6.3 | -6 | -6.8 | -7 | -6.6 | -7.8 | -6.3 | -5.9 | -5.8 | -6.6 | -6.5 | -5.9 | -6.5 | -6.3 | -6.6 | -6.9 | -6.5 | -6 | -6.2 | -6.9 | -7.1 | -6.4 | -6.5 | -5.8 | -6.4 | -7.6 | -5.9 | -5.7 | -6.8 | -6.6 | -6.6 | -6.3 | -7.4 | -6.4 | -6.7 | -6.1 | -6.9 | -6.6 | -6.1 | -6.4 | -6.1 | -7.1 | -6.2 | -6.6 | 0.533971 |
DBFZTTDBQHHVGE-YAQRNVERNA-N
|
ClC1=CC(C=2NN=C(C2)C=3OC=CC3)=C(O)C=C1
| -7.9 | -9.2 | -8.3 | -8.9 | -8.7 | -7.7 | -8.9 | -6.5 | -7.9 | -7.6 | -8.1 | -8.6 | -6.9 | -8.9 | -8.4 | -7.3 | -8 | -8.1 | -8.2 | -9.1 | -8.4 | -7.5 | -7.3 | -7.5 | -8 | -7.8 | -8.5 | -7.3 | -7.6 | -7.6 | -7.9 | -7.7 | -8.1 | -9.3 | -8.6 | -8 | -7.9 | -6.7 | -7.8 | -9.2 | -6.8 | -7.3 | -8 | -7.6 | -8.2 | -8.4 | -9.1 | -7.9 | -8 | -7.7 | -8.1 | -8.1 | -7.4 | -8.3 | -7.9 | -8.3 | -7.5 | -8.3 | 0.73851 |
GSRLPLHCMRTOCF-LNNLXFCONA-N
|
O1C2=C(N(C(=O)N3CCC(CC3)C(=O)NCC4=CC=C(OC)C=C4)CC1)C=C(C=C2)C
| -9 | -8.8 | -10.6 | -9.1 | -10 | -8.8 | -6.6 | -8 | -9.4 | -9 | -9.1 | -9 | -8 | -9.5 | -9.2 | -8.9 | -10.5 | -9.5 | -9.8 | -9.6 | -6.9 | -9.1 | -9.6 | -10.3 | -6.7 | -8.7 | -9.3 | -8.8 | -9 | -8.4 | -9 | -8.8 | -10.4 | -9.9 | -8.5 | -8.5 | -8.1 | -9.4 | -8.8 | -10 | -8.3 | -8.2 | -9.7 | -10.6 | -9 | -9.4 | -9.6 | -10.4 | -9.3 | -9.6 | -10 | -9.5 | -9 | -10.3 | -8.8 | -7.2 | -8.9 | -8.7 | 0.81879 |
BLGNYUIODLVIML-GPQMBLKYNA-N
|
S1C(CC(=O)NC2=C(N(N=C2C)C3=CC=CC=C3)C)=CC=C1
| -8 | -9.4 | -8.6 | -8.6 | -8.5 | -8.2 | -8.6 | -7.1 | -8 | -7.2 | -7.5 | -8.5 | -6.3 | -8.3 | -7.7 | -7.9 | -7.8 | -8.7 | -8.1 | -9.3 | -8 | -6.9 | -7.9 | -8.4 | -6.9 | -7.6 | -8.4 | -6.8 | -8.9 | -7.6 | -8.1 | -7.7 | -8.3 | -8.7 | -8.4 | -8.1 | -7.5 | -7.4 | -8.6 | -8.6 | -7 | -7.4 | -8.7 | -8.7 | -8.7 | -7.8 | -8.7 | -8.3 | -8.8 | -7.3 | -8.3 | -8 | -7.8 | -8.3 | -7.8 | -9.1 | -8.1 | -8.3 | 0.797762 |
GSQOBTOAOGXIFL-TYSOYVAINA-N
|
C1(=CC=CC=C1)CCCNC(/C(=C/C=2C=CC(=C(C2)O)O)/C#N)=O
| -8.6 | -9.1 | -8.3 | -9.2 | -9.2 | -8.4 | -9.1 | -6.8 | -9.3 | -8.1 | -7.8 | -8.7 | -7.1 | -9.2 | -8.7 | -7.8 | -8.5 | -8.9 | -9 | -10 | -8.4 | -7.5 | -8.4 | -8.6 | -8.5 | -7.8 | -8.5 | -7.7 | -9 | -8.8 | -8.4 | -7.1 | -8.6 | -8.4 | -8.8 | -8.6 | -8.2 | -7.4 | -9.6 | -9.6 | -7.2 | -7.9 | -8.6 | -9 | -8.9 | -8.7 | -9.4 | -8.9 | -8.9 | -8.7 | -9.1 | -8.7 | -7.7 | -8.4 | -7.4 | -10.7 | -8 | -9 | 0.329828 |
BLGXFZZNTVWLAY-SCYLSFHTNA-N
|
C12=C(C3=CC=CC=C3N1)CCN4[C@H]2C[C@@H]5[C@@H](C(=O)OC)[C@@H](O)CC[C@H]5C4
| -8.4 | -8.7 | -8.5 | -8.8 | -10.2 | -8.6 | -6.2 | -7.7 | -9.5 | -6.9 | -8.7 | -8 | -7.5 | -9.9 | -8.4 | -9.7 | -8.9 | -8.2 | -10.2 | -10.9 | -5.9 | -8.4 | -8.6 | -9.3 | -6.2 | -9.2 | -9.8 | -7.4 | -10 | -8.6 | -9.4 | -8.7 | -8.1 | -8.1 | -7.1 | -9.2 | -8.2 | -8.4 | -9.7 | -8.4 | -7.6 | -8.1 | -8.7 | -9.6 | -9.3 | -9.1 | -9.2 | -8.9 | -9.2 | -8.4 | -11.1 | -8.9 | -7.7 | -9.3 | -9.3 | -8.5 | -8.2 | -7.5 | 0.772957 |
FCGKUUOTWLWJHE-UHFFFAOYNA-N
|
OC1=C(C(C)(C)C)C=C(N(=O)=O)C=C1C(C)(C)C
| -7 | -7 | -6.5 | -7.4 | -7.3 | -6.8 | -5.6 | -6.4 | -7.9 | -7 | -7.1 | -6.1 | -6.4 | -8.2 | -5.3 | -6.4 | -6.6 | -6 | -6.6 | -8.3 | -7 | -6.5 | -6.8 | -7.5 | -5 | -7.5 | -6.8 | -6.7 | -6.2 | -6.6 | -6.8 | -6.6 | -6.5 | -6.5 | -7.5 | -7.5 | -6.7 | -6.3 | -7.8 | -8.7 | -5.6 | -5.9 | -7.4 | -6.8 | -7.2 | -6.5 | -7.1 | -7.5 | -7.4 | -5.8 | -6.5 | -7.4 | -6.6 | -7.4 | -6.9 | -6.8 | -6 | -5.5 | 0.607891 |
ZBKLKXXWAJJABZ-LZYBPNLTNA-N
|
S1N=C(SC)C(=C1N/N=C/C2=CC(OC)=C(OC)C=C2)C#N
| -7.1 | -7.9 | -7.5 | -7.5 | -7.7 | -6.5 | -8.3 | -6.2 | -7.3 | -5.9 | -6.7 | -7 | -6.4 | -7.4 | -6.8 | -6.7 | -6.6 | -6.9 | -7.3 | -8 | -6.9 | -6.5 | -6.8 | -7.1 | -6.2 | -7.1 | -7.6 | -6.2 | -7.2 | -6.4 | -6.7 | -6.5 | -6.5 | -7.5 | -6 | -7.3 | -6.9 | -6.4 | -7 | -7.5 | -5.6 | -6.2 | -6.9 | -7 | -7.2 | -6.6 | -7.1 | -7.9 | -7.1 | -6.3 | -7.4 | -7.1 | -6.7 | -7.6 | -6.2 | -7.9 | -6.3 | -7.3 | 0.496327 |
XZGRYNLIECOIAV-WXRBYKJCNA-N
|
S=C(NCC1=CC=CC=C1)N(C)C
| -6.3 | -6.3 | -6 | -6 | -5.9 | -5.7 | -5.9 | -4.9 | -6.3 | -6.3 | -5.6 | -6.2 | -5 | -6.3 | -6 | -5.3 | -5.8 | -6.5 | -5.8 | -6.1 | -5.9 | -5.6 | -5.5 | -5.8 | -5.8 | -5.7 | -6.4 | -5.8 | -5.6 | -5.6 | -5.9 | -5.4 | -6.1 | -6.4 | -6.2 | -5.8 | -6 | -5.9 | -6.1 | -7.1 | -4.7 | -5.2 | -5.6 | -6.1 | -5.9 | -5.4 | -6.4 | -5.4 | -6 | -5.6 | -5.8 | -6 | -5.5 | -6.2 | -5.3 | -6.4 | -5.2 | -6.3 | 0.72028 |
DCMBXQABEATGRC-UHFFFAOYNA-N
|
FC=1C(CN2CCN(C=3C(OC)=CC=CC3)CC2)=C(F)C=CC1
| -7.7 | -9.5 | -8.4 | -8.4 | -8.5 | -7.9 | -7.5 | -6.8 | -8.7 | -7.5 | -7.5 | -8.5 | -6.7 | -7.9 | -7.4 | -7.5 | -7.7 | -7.6 | -8.3 | -8.9 | -8.8 | -6.5 | -7.6 | -7.9 | -7.6 | -7.9 | -8 | -7.5 | -8.8 | -7.7 | -8.5 | -7.9 | -7.8 | -8.2 | -8.6 | -8.3 | -7.8 | -7.6 | -8.3 | -7.6 | -7.1 | -7.2 | -8.6 | -8.6 | -8.6 | -7.7 | -8.7 | -8.2 | -9.4 | -7.3 | -8.6 | -7.8 | -8 | -8 | -7.7 | -9.1 | -7.3 | -8.1 | 0.860172 |
BLONSSWFVGOJME-HXTKINSTNA-N
|
O1CCN(CCCN(C(C=2OC=3C(C2)=CC=CC3)C)C(=O)NC=4C=C(OC)C=CC4)CC1
| -9.1 | -8.2 | -8.6 | -10.1 | -9.5 | -8.2 | -5.8 | -7.7 | -9 | -8.2 | -8.2 | -7.7 | -7.7 | -8.8 | -8.5 | -7.9 | -9.1 | -8.2 | -9.6 | -10.5 | -6.9 | -7.5 | -9 | -9.7 | -6.1 | -8.6 | -8.8 | -8.3 | -9.3 | -8.6 | -8.7 | -8 | -8.5 | -9.6 | -8.5 | -9.3 | -9.2 | -8.2 | -8.4 | -10.2 | -7.5 | -8 | -10 | -10.6 | -9.8 | -9.3 | -9.5 | -8.9 | -9.1 | -8.8 | -9.3 | -8.9 | -8.1 | -9.4 | -7.6 | -9 | -8.2 | -7.5 | 0.550427 |
YTSJMYAIZUSBCF-YAQRNVERNA-N
|
O1C(C=2C=C(OC)C(OC)=CC2)=CC(=C1C)C(O)=O
| -6.9 | -8.2 | -7.9 | -8.1 | -8.3 | -7.1 | -7.7 | -6.1 | -7.6 | -6.7 | -7 | -8 | -6.5 | -8 | -8 | -6.9 | -6.6 | -6.9 | -7.8 | -8.2 | -7.8 | -7.4 | -6.7 | -7.3 | -7.5 | -7.2 | -8.5 | -6.8 | -7.6 | -7.3 | -7.5 | -7 | -7.4 | -7.8 | -8.5 | -7.2 | -7.1 | -7 | -7.6 | -9 | -6.3 | -6.7 | -7.6 | -7.4 | -8.3 | -7.1 | -7.8 | -7.7 | -7.4 | -6.4 | -7.9 | -7.8 | -7.2 | -7.5 | -6.9 | -8.5 | -6.7 | -7.4 | 0.916862 |
OHDBWMQHUQZVOT-PKRZOPRNNA-N
|
O(C=1C(C2NC(=O)N=C(C2C(OCC3=CC=4OCOC4C=C3)=O)C)=CC=CC1)CC5=CC=CC=C5
| -8.8 | -8.6 | -8.6 | -10 | -10.3 | -8.4 | -7.1 | -8.4 | -10.1 | -9.3 | -9.7 | -7.6 | -8.2 | -10.2 | -8.3 | -8.6 | -10 | -9.2 | -10.3 | -11.2 | -6 | -8.9 | -9.4 | -9.8 | -6.1 | -8.6 | -8.8 | -8.9 | -9.2 | -8 | -9.2 | -8.7 | -8.8 | -8.9 | -7.5 | -9.1 | -8.7 | -9.6 | -9.8 | -10.4 | -8.1 | -9 | -10.6 | -10.9 | -9.1 | -9.1 | -9.5 | -9.4 | -9.5 | -9.9 | -10.2 | -8.1 | -8.1 | -9.9 | -8.6 | -11.5 | -9.7 | -8.7 | 0.506027 |
YLZCZKPOXMLZTF-UYBDAZJANA-N
|
S1C(NC(=O)CC(C2=CC=CC=C2)C3=CC=CC=C3)=NN=C1COC
| -10.4 | -7.8 | -9.2 | -9.4 | -9.1 | -8.5 | -7.2 | -7.6 | -9.4 | -8.4 | -8.8 | -7.9 | -7.1 | -9.3 | -8.2 | -8.1 | -8.5 | -7.8 | -10 | -11.3 | -8.5 | -8.6 | -8.5 | -8.5 | -6.6 | -8.6 | -9.3 | -8.6 | -9 | -8.6 | -8.7 | -7.8 | -8.5 | -8.7 | -8.3 | -8.5 | -8.3 | -8.2 | -9.6 | -9.3 | -7.1 | -7.6 | -9.5 | -9.4 | -9.5 | -8.5 | -8.9 | -8.4 | -9 | -9.1 | -9.3 | -8.9 | -8.5 | -8.5 | -8 | -9.6 | -8.1 | -8.9 | 0.700725 |
GRTHQHJKKXJEHH-OPGGVAPJNA-O
|
ClC1=CC=2/C(=[NH+]/CCCCCO)/C=C(OC2C=C1)C3=CC=CC=C3
| -8.2 | -7.8 | -7.9 | -9.3 | -8.3 | -8.4 | -7.5 | -7.2 | -9 | -8.7 | -8.2 | -7.6 | -7.3 | -9.4 | -8.1 | -7.5 | -8.4 | -8.4 | -8.8 | -9.9 | -8.5 | -7.6 | -8.7 | -8.1 | -5.6 | -8.2 | -8.7 | -8.5 | -7.7 | -8.4 | -8.2 | -7.8 | -8.1 | -8.8 | -10.1 | -7.7 | -8 | -7.8 | -9.4 | -10.7 | -6.8 | -7.3 | -9.1 | -9 | -8.4 | -8.3 | -8.3 | -7.6 | -9 | -8.5 | -8.8 | -8.4 | -7.3 | -8.8 | -8.3 | -7.9 | -8.1 | -7.3 | 0.676615 |
CGAYGZXPNIVFBY-QWOVJGMINA-N
|
S1(=O)(=O)CC2SC(=NC2C1)NC3=CC=C(C(=O)N4CCN(CC4)C(=O)C=5OC=CC5)C=C3
| -8.6 | -10.4 | -9.3 | -10.2 | -10.5 | -9.6 | -6.4 | -8.6 | -10 | -8.2 | -9 | -8.3 | -8 | -8.6 | -7.6 | -9.6 | -9 | -8.3 | -9.5 | -11.7 | -6.6 | -8.2 | -8.4 | -10.7 | -6.7 | -9.2 | -8.5 | -8 | -9 | -8.9 | -8.9 | -8.7 | -8.9 | -10.7 | -8.6 | -9 | -8.6 | -9.1 | -9 | -9.9 | -7.6 | -8.2 | -9.9 | -10.2 | -9.9 | -10.1 | -9.7 | -9.1 | -9.3 | -8.3 | -10.1 | -8.9 | -8 | -9.4 | -8.9 | -6.3 | -8.6 | -10 | 0.718379 |
YNZYISZLKPCFEX-UHFFFAOYNA-N
|
ClC=1C(OCCN2CCC(CC2)C)=CC(Cl)=CC1
| -7.1 | -8.3 | -7.9 | -7.5 | -7.4 | -7 | -8 | -5.3 | -7.5 | -7.1 | -7.2 | -7.7 | -6.2 | -7.9 | -7.1 | -6.8 | -6.3 | -7.1 | -6.9 | -8.2 | -7.4 | -6 | -6.5 | -6.8 | -7.7 | -6.8 | -7.5 | -7.3 | -7.5 | -6.7 | -7.1 | -6.5 | -7.5 | -7.6 | -7.2 | -6.9 | -7 | -6.8 | -7.3 | -8.5 | -6 | -6.4 | -7 | -7.4 | -7.7 | -6.7 | -8 | -7.3 | -7.5 | -7.2 | -7.4 | -7.4 | -6.7 | -7.1 | -6.6 | -8.3 | -7 | -7.8 | 0.82657 |
CGAOBRAYWQXINI-LILDFLRNNA-N
|
S1C=2C(N=C1NC(=O)CCC(=O)C=3SC=CC3)=CC=C(OCC)C2
| -8.5 | -9.2 | -8.4 | -8.8 | -9 | -7.8 | -9.5 | -6.5 | -7.6 | -7 | -7.2 | -8.5 | -7.4 | -8.9 | -8.7 | -7.6 | -8.2 | -8 | -8.7 | -9.2 | -8 | -6.7 | -7.6 | -8 | -7.3 | -7.6 | -8.8 | -7.2 | -8.9 | -7.5 | -7.8 | -7.3 | -8.4 | -9.1 | -7.1 | -8.2 | -8 | -7 | -7.9 | -8.5 | -6.8 | -6.7 | -8.5 | -8.1 | -8.3 | -7.9 | -9 | -8.8 | -8.3 | -7.6 | -8 | -7.6 | -7.2 | -8 | -7.3 | -9 | -7.5 | -8.4 | 0.635811 |
BPRRZEZHYSNLQP-LFNRWQDLNA-N
|
O(C1=CC=C(C=2N=C(N=C(N2)N)N)C=C1)C=3C(=CC=CC3)C
| -9.1 | -10.2 | -9.9 | -9.9 | -9.5 | -8.4 | -10.2 | -7.4 | -10 | -9 | -9.2 | -9.8 | -7.6 | -8.6 | -9.1 | -7.7 | -8.5 | -9.2 | -9.5 | -10.6 | -7.8 | -8.3 | -8.8 | -8.8 | -8.3 | -8.8 | -9.4 | -8.8 | -9.4 | -8.4 | -9.4 | -8.9 | -9.9 | -9.7 | -9.1 | -8.9 | -8.1 | -8.4 | -9.7 | -8.8 | -7.8 | -7.1 | -9.2 | -8.9 | -9.7 | -8.1 | -9.4 | -8.6 | -9.2 | -8.9 | -9.4 | -8.3 | -8.9 | -8.8 | -8.7 | -10.8 | -8.5 | -9.2 | 0.769836 |
RCOBNEPOKRXRLV-UHFFFAOYNA-N
|
OC=1N2N=CN=C2N=CC1C(OCC)=O
| -6.1 | -6.8 | -6.7 | -7 | -6.8 | -6 | -7 | -6.1 | -6.7 | -7.1 | -6 | -6.6 | -6.1 | -6.4 | -6.6 | -6 | -5.8 | -6.5 | -6.6 | -7 | -6 | -6.6 | -5.6 | -6.4 | -6.1 | -6 | -6.8 | -6.6 | -6.2 | -6.2 | -6.1 | -6 | -6.3 | -7.3 | -6.6 | -6.3 | -6.1 | -5.9 | -6 | -7.1 | -5.4 | -6.6 | -6.1 | -6.5 | -6.5 | -6.8 | -6.7 | -6.2 | -7 | -6.9 | -6.7 | -6.5 | -5.8 | -6.2 | -6 | -6.6 | -6.1 | -6.4 | 0.698794 |
QARSBAOXGBXJTQ-UYBDAZJANA-N
|
BrC1=CC=C(S(=O)(=O)NC2=NC(=NC=3SC4=C(C32)CCC4)C)C=C1
| -8.4 | -8.3 | -9 | -9.2 | -10 | -8.5 | -7.8 | -7.3 | -9.8 | -8.7 | -9.1 | -7.1 | -7.9 | -8.5 | -8.4 | -8.6 | -9.2 | -8 | -9.5 | -10.6 | -6.5 | -6.8 | -8.2 | -9.1 | -6.2 | -9 | -9.7 | -8 | -8.6 | -8.6 | -9.2 | -8.3 | -7.9 | -9.8 | -8.2 | -7.6 | -8.7 | -8.1 | -9.8 | -8.9 | -7.8 | -8.1 | -9.8 | -9.8 | -8 | -8.7 | -8.5 | -8.5 | -9.1 | -8.1 | -9.1 | -9.5 | -7.6 | -9.9 | -8.5 | -7.1 | -8.6 | -8.2 | 0.688751 |
XTJPBXKTXPTXQA-HXTKINSTNA-N
|
OC=1N(C2CCN(CC2)C(OCC)=O)C=C3C1C(=CC=C3)C(=O)NCC=4C(OC)=CC=CC4
| -9 | -10.2 | -8.9 | -10 | -9.7 | -9 | -5.6 | -8.1 | -8.8 | -7.8 | -8.6 | -8.6 | -7.8 | -10.4 | -8.3 | -9.1 | -9.5 | -8.9 | -9.5 | -10.9 | -6.8 | -8.1 | -8.8 | -10 | -6.2 | -9.4 | -8.4 | -8.5 | -8.6 | -9.2 | -9.6 | -8.4 | -8.7 | -9.5 | -7.6 | -9.8 | -9.5 | -8.9 | -9.3 | -9.5 | -7.8 | -8.6 | -10.6 | -9.8 | -9.8 | -8.6 | -10.2 | -8.5 | -9.7 | -9.4 | -9.7 | -8.8 | -7.5 | -9.9 | -8.4 | -8.6 | -9.3 | -9.7 | 0.589175 |
QMLBYQMHNYDPLK-HXTKINSTNA-N
|
ClC1=CC(NC=2SC=C(N2)CC=3N(CCCOC)C(SCC(OC4CCCCC4)=O)=NN3)=CC=C1
| -8.3 | -8.5 | -8 | -9.2 | -9.9 | -8.6 | -4.6 | -7.2 | -8.3 | -7.6 | -7.6 | -7 | -7.4 | -8.4 | -7.5 | -7.7 | -9.2 | -8.5 | -9.7 | -9.3 | -7.4 | -7.3 | -7.9 | -9.6 | -6.3 | -8.1 | -8.3 | -7.4 | -9.4 | -6.9 | -7.7 | -8 | -8.9 | -9.3 | -7.4 | -9.6 | -9.3 | -7.6 | -7.9 | -9.8 | -6.8 | -7.6 | -8.9 | -9.2 | -7 | -7.6 | -9.2 | -8.3 | -8.4 | -8.6 | -8.8 | -9 | -7.5 | -8.4 | -7.7 | -8.6 | -8 | -8.6 | 0.17857 |
WOVQBAKDGWRITN-LNNLXFCONA-N
|
O1C(C(CC2=CC=CC=C2)CC(=O)NCCC(C=3OC=CC3)C(C)C)=CC=C1
| -9.6 | -7.7 | -8.6 | -9.4 | -9.4 | -7.7 | -8.4 | -7.3 | -9.6 | -8 | -7.8 | -8.2 | -6.3 | -8.7 | -7.7 | -7.6 | -7.8 | -8.4 | -8.6 | -9.8 | -8.4 | -7.2 | -7.3 | -7.8 | -8.3 | -7.7 | -8.5 | -8.5 | -8.6 | -7.8 | -8.3 | -7.5 | -7.8 | -8.8 | -8.8 | -8.6 | -8 | -7 | -8.9 | -10.6 | -7.2 | -7 | -8.8 | -8.9 | -9.1 | -8.1 | -9.5 | -9.2 | -8.7 | -8.3 | -8.5 | -8.6 | -8.1 | -8.6 | -7.7 | -10.2 | -7.9 | -9.4 | 0.503402 |
XIJOBJBWOPBBNG-QWOVJGMINA-N
|
CC1=NN(C(=C1)NC=2C=CC(=CC2)C)C3=NC(=CC(=N3)C)O
| -8.3 | -8.9 | -9.2 | -9.1 | -9.1 | -8.3 | -7.2 | -7.3 | -9.5 | -8.8 | -8.7 | -8.2 | -7.1 | -8.7 | -8 | -8 | -8.9 | -8.4 | -9.2 | -9.8 | -8.9 | -8.3 | -8 | -8.2 | -6.2 | -8.2 | -8.8 | -7.8 | -8.3 | -8.3 | -8.4 | -8.4 | -8.8 | -9.2 | -9.8 | -8.7 | -8.4 | -7.9 | -9.5 | -11.1 | -7.3 | -7.8 | -9.6 | -9.4 | -9 | -8.4 | -8.9 | -8.9 | -8.9 | -8.4 | -8.6 | -8.6 | -7.2 | -9.4 | -8.4 | -7.2 | -8.7 | -6.9 | 0.776437 |
GFOAKCAPLPVVAI-PKSOQXRJNA-N
|
S(=O)(=O)(N1CCC(CC1)C(=O)NCC2=CC=CN=C2)C3=CC=C(C=C3)C
| -9.8 | -8.5 | -9.6 | -9.4 | -9.8 | -9 | -6.7 | -7.5 | -9.4 | -8.3 | -8.4 | -8.5 | -7.5 | -8.9 | -9.1 | -8.5 | -9.5 | -8.7 | -9.3 | -9.8 | -7 | -7.6 | -8.8 | -9.2 | -6.1 | -8.5 | -8.2 | -8.7 | -9 | -8.2 | -8.2 | -7.8 | -8.7 | -10 | -7.7 | -8.9 | -8.5 | -8.3 | -9 | -10.5 | -7.4 | -8.1 | -9.4 | -9.3 | -9.6 | -9.4 | -9.4 | -8.8 | -9.2 | -9.9 | -9.2 | -8.7 | -8.6 | -9.2 | -8.4 | -9.5 | -8.8 | -9.8 | 0.870514 |
RCKTXSRXXJFEJW-WVEJEWJCNA-N
|
FC1=C(NC(=O)N2CC(C3=NC=4N(N=NC4C(O)=N3)CC5=CC=C(C=C5)C)CCC2)C=CC(F)=C1
| -8.8 | -10.1 | -10.1 | -10.5 | -11.1 | -9.3 | -0.2 | -9 | -10.9 | -6.7 | -11.3 | -9 | -8.6 | -10 | -9.1 | -9 | -10.2 | -9.5 | -12.4 | -12.2 | -7.3 | -9.4 | -10 | -11.7 | -7 | -9.4 | -10.3 | -8.1 | -9.6 | -9.4 | -10.2 | -9.3 | -9.3 | -10.7 | -9.2 | -8.8 | -9.6 | -10 | -10.8 | -11.9 | -8.7 | -8.7 | -11.5 | -11.3 | -10.2 | -10.3 | -11.3 | -11 | -11.3 | -10.6 | -11.6 | -9.5 | -9.5 | -11.5 | -8.5 | -8.8 | -10.8 | -8.5 | 0.458486 |
DLWSXWSJZBRGFI-NNMMTSRDNA-N
|
S(CN1C(=O)C2(C(C(CC2)C1=O)(C)C)C)C(=S)N/N=C\C=3C=CC=CC3
| -8 | -8.6 | -8 | -7.4 | -10.1 | -7.4 | -9.1 | -7.6 | -8.9 | -7.2 | -7.6 | -6.3 | -6.2 | -8.2 | -7.1 | -7.7 | -8.6 | -8.7 | -8.4 | -9 | -7.8 | -6.4 | -8 | -7.8 | -6.8 | -8.1 | -7.9 | -8.6 | -8.9 | -7.8 | -8.1 | -8 | -7.8 | -8.3 | -6.8 | -7.9 | -7.8 | -7.6 | -8.7 | -8.9 | -7.1 | -7.4 | -8.7 | -8.7 | -9.3 | -8 | -7.5 | -8.7 | -8 | -7.8 | -8.2 | -7.9 | -8 | -8.6 | -7.8 | -9.1 | -7.4 | -9.1 | 0.370112 |
BLHGSVBPZBUAOC-FMIVXFBMNA-N
|
ClC1=CC(=C(/N=C\2/SSN=C2Cl)C=C1)C
| -6.6 | -7.6 | -6.4 | -6.1 | -7.4 | -6.3 | -4.6 | -5.3 | -7.4 | -6.6 | -6.8 | -6.5 | -5.3 | -6.2 | -5.4 | -6.3 | -6 | -5.2 | -6.4 | -7.3 | -6.8 | -5.3 | -6.6 | -6.3 | -6.9 | -7.1 | -7.4 | -6.9 | -7 | -6.7 | -6.6 | -6.2 | -6.6 | -6.6 | -6.2 | -6.7 | -5.9 | -5.6 | -6.3 | -6.9 | -5.3 | -6.2 | -6.8 | -6.5 | -7.4 | -6.4 | -6.5 | -6.4 | -6.5 | -6.1 | -6.7 | -6.9 | -6.8 | -6.4 | -6.3 | -7.7 | -6.2 | -6.4 | 0.721694 |
QXIZNGPMUWLSIO-UHFFFAOYNA-N
|
O1C(CN2C(NC3=C(C2=O)C=CC=C3)C=4C=CC(O)=CC4)=CC=C1
| -9.2 | -8.7 | -8.1 | -10 | -8.5 | -8.1 | -5.9 | -6.9 | -8.6 | -9.2 | -8.3 | -7 | -7.8 | -9.4 | -7.2 | -7.9 | -8.5 | -8.6 | -9.3 | -10.2 | -9.2 | -6.8 | -8.5 | -8.6 | -7.9 | -8.7 | -7.8 | -9.2 | -8.9 | -8.3 | -8.4 | -8.3 | -7.4 | -8.2 | -10.1 | -7.6 | -7.2 | -7.8 | -9.7 | -11 | -6.9 | -7.3 | -9.2 | -9.1 | -9.6 | -8.2 | -8.6 | -8.1 | -8.4 | -8.7 | -9 | -9 | -7.2 | -8.8 | -8.8 | -7.5 | -8.2 | -6.7 | 0.771129 |
NHAMHDYFYKAHFA-VEWCPZSHNA-N
|
O=C(NC1=CN=C(NC(=O)C(C)C)C=C1)C=2C=NC=CC2
| -7.3 | -9.3 | -8.1 | -9.1 | -8.9 | -7.6 | -9.3 | -6.7 | -7.1 | -7.5 | -7.3 | -8.7 | -6.9 | -8.8 | -9 | -7.1 | -7.8 | -8.1 | -8.6 | -9.5 | -6.7 | -7.2 | -7.2 | -7.5 | -6.1 | -7.8 | -8 | -7 | -8.3 | -7.3 | -6.9 | -7.5 | -8.5 | -9.5 | -7.7 | -8.2 | -8.1 | -6.7 | -7.9 | -7.7 | -6.9 | -7.6 | -7.9 | -7.6 | -7.9 | -8.8 | -8.7 | -8 | -8.3 | -7.2 | -8.1 | -7.5 | -7.6 | -8 | -7.6 | -9 | -7.2 | -8.4 | 0.902073 |
NRILHXUEHSTWTI-KGCNKATMNA-N
|
C=1(N(=O)=O)OC(C(NNC(=O)C=2C=CC=CC2)=O)=CC1
| -8.6 | -9.3 | -8.7 | -8.9 | -8.8 | -7.7 | -9 | -7.7 | -8 | -7.5 | -7.3 | -8.8 | -7.4 | -9.6 | -8.2 | -7.6 | -8.5 | -8.9 | -8.4 | -9.9 | -8.5 | -7.8 | -7.7 | -8.3 | -7.4 | -7.8 | -8.4 | -7.2 | -8.6 | -8.1 | -8.3 | -7.5 | -8.6 | -9.6 | -8.2 | -8.6 | -8.4 | -7.3 | -7.8 | -8.5 | -7.1 | -7.4 | -8.3 | -8.1 | -8.2 | -8.2 | -9.1 | -8.5 | -9.6 | -8.2 | -8.6 | -7.8 | -7.6 | -8.5 | -7.8 | -9.4 | -8 | -8.6 | 0.646063 |
GLRYGWAOQPOYTH-SREBMQDQNA-N
|
O1C(=C(C(=C1NC(=O)CCN2C(=O)C=3C(C2=O)=CC=CC3)C#N)C4=CC=CC=C4)C5=CC=CC=C5
| -10 | -10 | -9.4 | -11.6 | -11.2 | -9.2 | -6.5 | -8.5 | -11.8 | -9.6 | -8.8 | -9.8 | -8.6 | -10.4 | -9.2 | -9.7 | -10.1 | -9.2 | -11 | -12.6 | -7.2 | -8.6 | -9.6 | -10.6 | -6.8 | -10.2 | -9 | -9 | -7.4 | -10 | -10.3 | -9.3 | -10.6 | -10.4 | -9.5 | -11 | -9.3 | -9.5 | -11.9 | -12 | -8.2 | -8.8 | -10.5 | -11.1 | -8.2 | -10.7 | -11.6 | -10.4 | -10 | -10.8 | -10.6 | -10.8 | -9.2 | -10.7 | -9.4 | -9.5 | -8.8 | -8.4 | 0.402017 |
QWYKLGMNDCUFBC-LQFNOIFHNA-N
|
O=C(NC=1C2=C(NC1C(OC)=O)C=C(C=C2)C)CN3CCCC=4C3=CC=CC4
| -9.6 | -9.4 | -9.4 | -10 | -9.4 | -9.8 | -9.6 | -8.1 | -10.2 | -7.5 | -9.1 | -8.3 | -7.6 | -9.9 | -8.6 | -8.7 | -9.4 | -9.2 | -9.8 | -10.8 | -9 | -7.3 | -9.2 | -9 | -6.8 | -9.1 | -9.1 | -7.8 | -9.4 | -8.3 | -9.4 | -8.3 | -8.1 | -8.5 | -9.9 | -8.7 | -9 | -8.6 | -9.5 | -10 | -8 | -8.1 | -9.5 | -10 | -9.8 | -9.4 | -9.9 | -9.7 | -10.1 | -9 | -9.8 | -9.7 | -8.3 | -9.6 | -9 | -9.8 | -8.4 | -7.5 | 0.680779 |
DGPUXVNELHIIMU-VFSNKAIFNA-N
|
S(=O)(=O)(NC(=NC=1C=CC(=CC1)C)CSC(=O)N)C2=CC=C(C=C2)C
| -8.3 | -8.8 | -8.1 | -8.6 | -9.4 | -8.1 | -7.7 | -7.6 | -9.5 | -7.9 | -8.3 | -7 | -8.1 | -9.1 | -8 | -8.2 | -8.4 | -8.4 | -9.2 | -9.3 | -8.1 | -6.7 | -7.9 | -8.3 | -6.3 | -8.1 | -8.5 | -8.2 | -8.6 | -7.8 | -8.1 | -8.1 | -8.5 | -8.7 | -7.9 | -8.7 | -7.3 | -8.1 | -8.8 | -10.7 | -7.5 | -8.2 | -9 | -9.3 | -9 | -8.9 | -8.6 | -8.8 | -8.3 | -8.4 | -8.7 | -8.9 | -7.7 | -9.1 | -8.6 | -8.8 | -7.8 | -9.1 | 0.617188 |
YNADRYIGLPRUCC-UHFFFAOYNA-N
|
N=1C=CC=C2C(=CC=C(C12)O)COC
| -6.3 | -7.3 | -7.1 | -7.2 | -7.1 | -6.2 | -7.3 | -5.3 | -7.3 | -7 | -6.5 | -6.7 | -6.3 | -7.5 | -6.8 | -6.2 | -6.1 | -6.7 | -7.7 | -7.4 | -6.6 | -6.9 | -6.2 | -7.1 | -6.8 | -6.5 | -7 | -6.8 | -6.7 | -6.2 | -6.8 | -5.9 | -6.2 | -6.6 | -7.1 | -6.6 | -6.8 | -6.3 | -6.7 | -8 | -5.4 | -6 | -6.5 | -6.2 | -6.4 | -6 | -6.3 | -7 | -6.9 | -5.9 | -7 | -6.9 | -5.7 | -6.7 | -5.8 | -7.1 | -5.8 | -6.8 | 0.786057 |
GLTFAVCRNQTYKY-UHFFFAOYNA-N
|
S(C=1OC(=NN1)C=2C=CC=CC2)CC(=O)C3=C(N(C(=C3)C)CC4OC=5C(OC4)=CC=CC5)C
| -9.9 | -11.3 | -9.6 | -10.3 | -10.6 | -9 | -6.1 | -8.4 | -9.6 | -8 | -9.5 | -10 | -8.7 | -10.6 | -8.9 | -8.9 | -10.2 | -9.5 | -10.8 | -11 | -7.6 | -8.9 | -10.2 | -10.1 | -9.4 | -8.8 | -9.7 | -8.9 | -10.3 | -8.4 | -9.7 | -8.5 | -10.3 | -10.2 | -9.1 | -10.8 | -9.8 | -9.1 | -10.3 | -10.7 | -8.3 | -8.9 | -11.1 | -11.1 | -9.4 | -9.9 | -10.6 | -9.9 | -10.3 | -9.7 | -10.1 | -9.4 | -8.9 | -10.2 | -9.6 | -9.3 | -9.6 | -10.4 | 0.283937 |
NRJLSHZZYRBGGG-NDKGDYFDNA-N
|
S1C2=C(N=C1NC(=S)N(C)C)C=CC(OC)=C2
| -6.2 | -7.8 | -6.9 | -7.1 | -6.5 | -6.5 | -7.2 | -5.3 | -6.6 | -6.1 | -6.1 | -7.2 | -6 | -6.9 | -6.1 | -6.5 | -6.1 | -6.2 | -6.5 | -7.3 | -7.1 | -5.5 | -6 | -6.7 | -6.9 | -6.4 | -7.1 | -6.5 | -6.7 | -5.9 | -6.7 | -6.4 | -6.2 | -7.7 | -7.3 | -6.3 | -6.2 | -6.1 | -6.3 | -7.9 | -5.5 | -5.5 | -6.8 | -6.4 | -6.9 | -6.2 | -6.9 | -6.9 | -6.5 | -6 | -7 | -6.1 | -5.9 | -6.9 | -6.5 | -7.1 | -6.4 | -6.2 | 0.846472 |
GJSURZIOUXUGAL-ROUYVKNBNA-N
|
C1(NC2=C(Cl)C=CC=C2Cl)=NCCN1
| -6.4 | -7.4 | -7 | -6.7 | -6.7 | -6.3 | -6.6 | -5.7 | -6.8 | -7.1 | -6.4 | -7.1 | -5.7 | -6.8 | -6.1 | -6 | -6.2 | -6.3 | -6.4 | -7.1 | -6.6 | -5.5 | -6.6 | -6.8 | -6.7 | -6.6 | -6.9 | -6.8 | -6.5 | -6.2 | -6.4 | -6.3 | -6.9 | -6.9 | -6.7 | -6.6 | -6.6 | -5.9 | -6.6 | -7.3 | -5.4 | -6.1 | -6.5 | -6.7 | -6.4 | -5.8 | -6.3 | -6.8 | -6.8 | -5.6 | -6.7 | -6.4 | -6.2 | -6.8 | -6.2 | -7.2 | -6 | -6.6 | 0.776426 |
BNFOOOUAJOEZSD-CNBHBPGWNA-N
|
S(=O)(=O)(N(C1=CC=C(OC)C=C1)CC(=O)NC2CCCC2)C3=C(O)N=C(O)N=C3C
| -8.5 | -7.4 | -8 | -8.1 | -8.7 | -7.5 | -5.8 | -7.5 | -8.7 | -7.7 | -7 | -7.3 | -7.3 | -8.7 | -7.2 | -7.5 | -8.3 | -7.9 | -8.8 | -10.1 | -7.6 | -6.4 | -8 | -8.8 | -6.7 | -7.7 | -8.8 | -7.1 | -9 | -8.4 | -9.2 | -7.4 | -7.3 | -8.2 | -7.6 | -7.1 | -7.4 | -7.5 | -8.3 | -10.8 | -7 | -7.8 | -9.1 | -9.7 | -8.8 | -9 | -8.2 | -7.9 | -7.6 | -8.3 | -8.9 | -8.4 | -8.3 | -8.4 | -7.9 | -7.6 | -8.3 | -6.8 | 0.592117 |
XBNSDTLFWKORGH-TZNLQPBHNA-N
|
S1C(C2=CC=C(N3N=CC=C3)C=C2)=C(N=C1NC(=O)NCCC(=O)NC4=NOC(=C4)C)C
| -9.6 | -10.5 | -10.9 | -11.5 | -11.1 | -9.9 | -3.6 | -9.1 | -9.9 | -8.3 | -9.3 | -9.7 | -8.8 | -9.9 | -9.1 | -9 | -9.7 | -10 | -10.5 | -9.9 | -8 | -8.6 | -9.3 | -10.1 | -6.7 | -9.8 | -9 | -8.4 | -10.5 | -8.6 | -9.8 | -8.9 | -10.5 | -10.5 | -9.3 | -10.7 | -9.3 | -9.3 | -10 | -11 | -8.4 | -8.8 | -10.7 | -10.8 | -9.8 | -9.8 | -10.9 | -10.8 | -9.7 | -9.8 | -9.9 | -9.3 | -8.8 | -9.8 | -8.7 | -9.1 | -9.1 | -10.9 | 0.392706 |
RDXLYGJSWZYTFJ-QDQILVOLNA-N
|
C1=C(SC(=N1)N2C(NCC2)=O)N(=O)=O
| -6.3 | -6.5 | -6.3 | -6.8 | -6.3 | -6.1 | -7 | -5.8 | -6.4 | -6.7 | -6.1 | -6.2 | -6.2 | -5.9 | -6.5 | -6 | -5.9 | -6.1 | -6.4 | -6.8 | -6.3 | -6.1 | -5.7 | -6.3 | -6.3 | -5.8 | -6.6 | -6.4 | -6.1 | -6 | -6.3 | -5.6 | -5.8 | -7.1 | -6.9 | -6.5 | -6.5 | -6 | -5.9 | -7.2 | -5.4 | -6.3 | -6.2 | -6 | -6.4 | -5.9 | -6.8 | -6.2 | -5.9 | -6.5 | -6.8 | -6.3 | -5.9 | -6.5 | -6 | -6.2 | -6 | -5.5 | 0.575722 |
GJQPMPFPNINLKP-IUIWLCSJNA-N
|
ClC1=C(S(=O)(=O)N)C=C(S(=O)(=O)N)C=C1Cl
| -6.3 | -6.1 | -7.1 | -6.8 | -7.2 | -6.5 | -6.1 | -6.3 | -6.8 | -6.8 | -6.7 | -5.7 | -7.4 | -7.1 | -6.1 | -5.9 | -6.6 | -6.3 | -6.8 | -7.6 | -6.5 | -6.6 | -6.4 | -6.7 | -6 | -6.4 | -6.8 | -6.2 | -6.1 | -6.4 | -6.7 | -5.8 | -6 | -5.9 | -6.7 | -6.9 | -5.9 | -5.7 | -6.5 | -8.6 | -5.6 | -6.8 | -6.3 | -6.4 | -6.8 | -6.3 | -6.2 | -7 | -6.8 | -5.8 | -6.7 | -7 | -5.6 | -6.6 | -6.3 | -6.8 | -6 | -5.8 | 0.815212 |
XVMTVPXUOGVCOE-QWOVJGMINA-N
|
BrC1=C(N(N=C1)C)C(=O)NC2=C(N(N=C2C#N)C3=CC=CC=C3)C(OCC)=O
| -6.9 | -7.4 | -7.3 | -8 | -7.9 | -6.9 | -5 | -6.6 | -8.3 | -5.4 | -6.8 | -6.6 | -7.3 | -7.4 | -7.2 | -7.3 | -7.8 | -7.3 | -8.9 | -9.3 | -7 | -7 | -7.6 | -8.3 | -5.7 | -8 | -7.4 | -6.1 | -7.7 | -7.2 | -7.6 | -6.9 | -7.2 | -7.4 | -6.6 | -6.6 | -7.1 | -7 | -8.6 | -7.2 | -6.7 | -6.9 | -7.7 | -8.1 | -7 | -7.5 | -7.8 | -8.2 | -7.7 | -7.2 | -8.3 | -8.1 | -7.2 | -7.8 | -7.4 | -6.6 | -7.2 | -6.6 | 0.606784 |
FLKPEMZONWLCSK-UHFFFAOYNA-N
|
C=1(C(=CC=CC1)C(=O)OCC)C(=O)OCC
| -6.2 | -6.5 | -6.8 | -6.6 | -7 | -6.2 | -6.5 | -5 | -6.7 | -6.9 | -6.2 | -5.6 | -5.4 | -7.2 | -5.9 | -5.7 | -5.4 | -6 | -6.1 | -7.1 | -6.2 | -6.3 | -6.1 | -6.3 | -6.2 | -6.3 | -6.5 | -6 | -5.9 | -5.7 | -5.9 | -5.8 | -6.2 | -6.2 | -7 | -6.1 | -6.4 | -5.6 | -6.5 | -7.5 | -5.1 | -6.2 | -6.1 | -6.5 | -6.6 | -6.6 | -6.2 | -6.7 | -6 | -6.1 | -5.9 | -6.3 | -5.5 | -6 | -5.9 | -7.1 | -5.7 | -6.8 | 0.731363 |
XVKSKSGKSVFCLF-LILDFLRNNA-N
|
O1CCN(CC1)CCNC(=O)C2=NOC3=C2CCC=4C3=CC=CC4
| -9.1 | -10.3 | -8.7 | -10.9 | -9.6 | -8.8 | -9.7 | -7.1 | -8.6 | -7.9 | -7.9 | -8.9 | -7.5 | -9.6 | -9.5 | -8.5 | -8.5 | -8.2 | -9.3 | -10.2 | -8.6 | -7.5 | -9.2 | -9.4 | -6.9 | -8.9 | -9.2 | -8.1 | -9.4 | -8.6 | -8.9 | -8.9 | -8.9 | -9.5 | -8.9 | -9.3 | -7.9 | -7.7 | -9.4 | -10.2 | -6.9 | -8.3 | -8.8 | -9.4 | -8.9 | -8.4 | -9.3 | -8.7 | -9.8 | -8.4 | -8.7 | -8.9 | -7.8 | -9.1 | -8.6 | -10.3 | -7.8 | -8.9 | 0.921695 |
QOLOIIDNXILJRE-UHFFFAOYNA-N
|
C1=CC(C(N2N=C(N=C2SC)C3=CC=CO3)=O)=CC=C1C
| -7.7 | -7.6 | -8.3 | -8.4 | -8.3 | -8.5 | -6.7 | -7.1 | -8.7 | -8.1 | -8.3 | -8.2 | -7.4 | -8.7 | -7.5 | -7.3 | -7.7 | -7.9 | -8 | -9.1 | -7.7 | -7.6 | -7.7 | -8.3 | -5.7 | -7.7 | -8.2 | -7.6 | -8.1 | -7.4 | -8.1 | -7.5 | -7.8 | -9.1 | -9.4 | -7.9 | -7.9 | -7.4 | -8.6 | -10.6 | -6.2 | -7.2 | -8.1 | -8.9 | -9.2 | -8.5 | -8 | -7.6 | -8.4 | -8.2 | -8.7 | -8.1 | -6.9 | -8.9 | -7.4 | -8.8 | -7.3 | -7 | 0.694674 |
FMIBKMZLLJLZNN-LILDFLRNNA-N
|
O1C=2C(=C3C(=CC2)C=CC=C3)C(=C1)CC(=O)NCCCC
| -9.4 | -9.3 | -8.4 | -8.7 | -8.7 | -9 | -9.3 | -6.4 | -8.6 | -8.3 | -8.1 | -7.9 | -6.9 | -9.8 | -8.4 | -7.5 | -7.5 | -8.2 | -8.9 | -9.2 | -8.4 | -7.1 | -8.5 | -7.9 | -8.6 | -8.1 | -9 | -8.3 | -8.5 | -8.3 | -8.8 | -7.8 | -8.1 | -8.5 | -8.6 | -8.4 | -8.1 | -7.7 | -9.1 | -10.7 | -6.8 | -7.4 | -8.1 | -8.8 | -8.3 | -8.2 | -8.7 | -8.5 | -8.6 | -7.8 | -8.7 | -8.6 | -7.8 | -8.9 | -7.7 | -9.7 | -7.7 | -8.4 | 0.716961 |
WMBWREPUVVBILR-WIYYLYMNNA-N
|
O1[C@@H]([C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)CC=3C1=CC(O)=CC3O)C4=CC(O)=C(O)C(O)=C4
| -8.6 | -8.1 | -8.3 | -9.3 | -9.4 | -9.3 | -6.5 | -8.6 | -10 | -7.2 | -8.1 | -9.2 | -9.1 | -9.5 | -8.5 | -8.5 | -9.4 | -8.7 | -10.6 | -10.5 | -6.6 | -7.5 | -8.7 | -9 | -6.7 | -8.5 | -8.3 | -8.8 | -9.8 | -9.2 | -8.9 | -8.9 | -8.1 | -8.4 | -8.2 | -8.1 | -8.3 | -8.4 | -10 | -10.5 | -7.9 | -7.5 | -9.7 | -9.4 | -9.2 | -9 | -8.7 | -8.6 | -8.9 | -9.3 | -10.8 | -9.4 | -8 | -9.3 | -9.2 | -6.1 | -9 | -7.1 | 0.211503 |
XJFSQUVMQMSBOI-UHFFFAOYNA-N
|
O1N=C(C(N(=O)=O)=C1CC=NC2=CC(=CC=C2)C)C
| -7.9 | -8.4 | -8 | -8.2 | -8 | -7.1 | -8.4 | -6.3 | -8.3 | -7.6 | -7.6 | -8.3 | -6.8 | -7.6 | -7.8 | -7.2 | -7.7 | -8.4 | -7.7 | -8.6 | -7.9 | -6.6 | -7.1 | -7.3 | -7.9 | -7.4 | -8.3 | -7.8 | -7.3 | -7.5 | -7.4 | -7.1 | -7.8 | -8.6 | -8.7 | -7.6 | -7.9 | -7.2 | -8.7 | -9.1 | -6.4 | -7.2 | -7.8 | -7.8 | -8.1 | -7.7 | -8.2 | -7.6 | -7.6 | -7.5 | -8.1 | -7.7 | -7.7 | -7.9 | -7 | -8.3 | -7.4 | -7.5 | 0.47948 |
RDTNUOVFSGNLIP-UHFFFAOYNA-N
|
ClC=1C=C2C=3C(N(C2=CC1)CN4CCOCC4)=CC=C(Cl)C3
| -8.7 | -7.5 | -7.5 | -8.5 | -8 | -7.4 | -5 | -6.9 | -9.2 | -8.1 | -8.6 | -6.7 | -7.3 | -9.1 | -6.9 | -6.8 | -8 | -7.5 | -8.8 | -10 | -8.1 | -7.9 | -8.1 | -8.2 | -5.4 | -8 | -8 | -8.1 | -8.3 | -8.4 | -9.4 | -8 | -7.9 | -8 | -9.7 | -8.5 | -7.7 | -8 | -9.3 | -10.7 | -6.4 | -6.2 | -9.1 | -8.5 | -8.4 | -7.7 | -8.4 | -7.7 | -8.1 | -8 | -8.2 | -8.9 | -7 | -8.4 | -7.9 | -6.5 | -7.9 | -6 | 0.690987 |
BWRTZIXTWJJVGK-UHFFFAOYNA-N
|
O(C(=O)C=1N(C2=C(N(C=C2)C)C1)CC=3C=C(C=CC3)C)C(C)C
| -9 | -7.7 | -7.1 | -8 | -8.2 | -7.3 | -5.3 | -6.7 | -8.6 | -8.4 | -7.8 | -6.9 | -7.2 | -7.8 | -7.4 | -6.9 | -7.5 | -7.8 | -7.8 | -9.4 | -8.1 | -6.4 | -7.7 | -7.6 | -6.8 | -7.9 | -9 | -8.6 | -7.4 | -8 | -7.7 | -7.6 | -8.5 | -7.8 | -8.8 | -7.5 | -7.3 | -7.8 | -8.1 | -9.6 | -6.4 | -6.7 | -8.5 | -8.4 | -8.8 | -7.7 | -7.9 | -7.5 | -7.8 | -7.4 | -8.1 | -7.9 | -7.2 | -8.5 | -8.2 | -8.9 | -7.4 | -7.1 | 0.68519 |
QGJVCAREGYTPTN-LILDFLRNNA-N
|
S1C2=C(C(=C1NC(=O)CN3CCC(CC3)C(OC)=O)C#N)CCC2
| -7.7 | -8.6 | -8.1 | -8.3 | -8.4 | -7.4 | -9.4 | -6.6 | -7.9 | -7.1 | -7.2 | -7.7 | -6.7 | -8.1 | -8 | -7.1 | -8.2 | -8.4 | -8.5 | -8.9 | -8.1 | -6.3 | -8 | -8.1 | -6.1 | -7.3 | -7.6 | -7.2 | -8.2 | -7.1 | -8.1 | -7.7 | -7.4 | -8.4 | -7.9 | -8.1 | -7.5 | -6.7 | -7.7 | -8.1 | -6.3 | -6.8 | -7.9 | -7.7 | -7.7 | -7.4 | -8.4 | -7.8 | -8.1 | -7.3 | -8.2 | -7.8 | -6.8 | -7.7 | -6.9 | -9 | -7.2 | -7.5 | 0.841751 |
DGEOVIZBSJQIRA-UHFFFAOYNA-N
|
O(C(=O)C(=NC(=O)C=1C=CC=CC1)CC=2C=3C(C=CC2)=CC=CC3)CC=C
| -9.8 | -8.1 | -8 | -8.5 | -9.2 | -8 | -8.7 | -7 | -9.8 | -8.6 | -8.6 | -7.6 | -6.9 | -9.9 | -8.2 | -8.2 | -8 | -8.5 | -9.8 | -10.5 | -8.6 | -7.4 | -8.2 | -8.7 | -8.7 | -8.7 | -8.6 | -8.7 | -9 | -8.8 | -9 | -8.1 | -7.9 | -8 | -10.4 | -8.6 | -8.7 | -8.6 | -9.2 | -10.8 | -6.6 | -7.9 | -9.3 | -9.7 | -9.1 | -9.1 | -8.8 | -8.9 | -8.8 | -9 | -9.2 | -8.6 | -8.2 | -9.3 | -8.4 | -10.1 | -8.2 | -9.7 | 0.373357 |
BOEYUPXPCHEKSH-UHFFFAOYNA-N
|
O(C1=C(C=2N(C=3C(N2)=CC=CC3)CC=4C(OC)=CC=CC4)C=CC=C1)C
| -7.9 | -8.1 | -6.8 | -8.3 | -8.7 | -7.9 | -5.2 | -7.1 | -9.6 | -8.8 | -7.9 | -7.5 | -7.7 | -8.9 | -6.2 | -7.5 | -8.4 | -7.4 | -9 | -9.5 | -9 | -6.8 | -8 | -8.3 | -6.7 | -8.4 | -7.3 | -8.6 | -8.2 | -7.9 | -7.7 | -9.2 | -7.4 | -7.5 | -10.3 | -7.8 | -8.1 | -7.6 | -9.6 | -11.4 | -7 | -7.3 | -9.9 | -9 | -9 | -7.7 | -8 | -7.6 | -8.2 | -7 | -8.7 | -9 | -7.2 | -8.9 | -9.5 | -6.9 | -7.8 | -6.1 | 0.523179 |
GMUROSQCXMKHEN-UHFFFAOYNA-N
|
C=1(C(=NC2=C(N1)C=CC=C2)C=3OC=CC3)C=4OC=CC4
| -7.2 | -7.2 | -7.5 | -8.6 | -7.8 | -7.8 | -6.7 | -6.6 | -8.5 | -9 | -7.5 | -6.5 | -6.7 | -8.4 | -6.8 | -7 | -7.7 | -7.7 | -8.2 | -8.7 | -8.2 | -6.8 | -7.8 | -8 | -6.3 | -7.8 | -8.2 | -8.5 | -7.8 | -7.7 | -7.9 | -7.2 | -8.1 | -7.8 | -9.4 | -8.5 | -7.7 | -7.1 | -9.1 | -9.6 | -6.1 | -7.4 | -8.2 | -8.5 | -8.4 | -8.3 | -7.2 | -8 | -8.2 | -8.3 | -8.2 | -8.5 | -6.8 | -8 | -7.4 | -8.7 | -7.5 | -6.4 | 0.544206 |
CHTMRWQLNNRRFJ-LBOYIXSDNA-N
|
ClC=1C(Cl)=CC=C(C1)CC(N)COC2=CC(C=3C=C4C(NN=C4C)=CC3)=CN=C2
| -10.3 | -10.4 | -9.5 | -10.6 | -10.6 | -9.4 | -8.9 | -6.9 | -10.1 | -8.7 | -9.3 | -9.3 | -7.6 | -9.7 | -9.8 | -9.4 | -9 | -9.3 | -9.9 | -10.5 | -8.4 | -8.7 | -9.4 | -10.5 | -6.2 | -8.9 | -9.5 | -9.1 | -8.9 | -8.9 | -9.4 | -8.9 | -10 | -10.1 | -9.1 | -9.8 | -9 | -9.6 | -10.5 | -12 | -6.9 | -8 | -9.7 | -9.5 | -8.9 | -9.2 | -10.4 | -10.4 | -10.6 | -9.1 | -10.6 | -9.7 | -8.9 | -10.1 | -9.3 | -10.4 | -7.7 | -10.3 | 0.444164 |
GLOHANSTICKTGM-UHFFFAOYNA-N
|
S1N(C(=NC1=[N+](C)C)C=2C=CC=CC2)C
| -6.8 | -7.6 | -6.5 | -7 | -7.3 | -6.9 | -6.3 | -5.4 | -6.9 | -6.7 | -6.6 | -6.6 | -5.7 | -7.3 | -7.4 | -6.3 | -6.2 | -6.4 | -6.7 | -7.3 | -7 | -5.7 | -6.8 | -6.7 | -6.4 | -6.7 | -7.7 | -7 | -7.6 | -6.8 | -6.5 | -6 | -7.1 | -7.3 | -7.4 | -6.5 | -5.6 | -6.3 | -7.2 | -8.6 | -5.5 | -6.4 | -7 | -7.3 | -6.8 | -6.5 | -6.2 | -5.8 | -6.7 | -6.4 | -6.9 | -6.9 | -6.2 | -7.5 | -6 | -7 | -6.2 | -6 | 0.661092 |
GJXAYAYGGVUMHZ-LBOYIXSDNA-N
|
O(C1=C(NC(=O)CN2N=C(C=3C(C2=O)=CC=CC3)C)C=C(C4=NN(C(=O)C=5C4=CC=CC5)C)C=C1)C
| -11.3 | -11.3 | -11 | -12.7 | -12.3 | -11 | -6.7 | -9 | -11.1 | -8 | -11.1 | -9.4 | -9.8 | -11.6 | -9.8 | -10.8 | -11 | -9.7 | -12 | -13.2 | -7.6 | -9 | -10.4 | -12.1 | -7.9 | -10.9 | -10.7 | -8.3 | -7.3 | -9.3 | -10.4 | -9.8 | -9 | -11.7 | -9 | -11.9 | -10 | -10.8 | -11.8 | -14.3 | -8.8 | -9.2 | -11.9 | -11.5 | -7.6 | -10.3 | -10.8 | -11.5 | -10.2 | -10.3 | -11.6 | -10.9 | -9.5 | -11.4 | -10 | -7.5 | -9.5 | -9.9 | 0.412864 |
GLAOCXAZECLJMA-UHFFFAOYNA-N
|
S1C2=C(CCC2)C=C1C(=O)N3CCN(CC3)C=4C(OC)=CC=CC4
| -7.5 | -10 | -8.4 | -9 | -8.8 | -7.7 | -7.8 | -7 | -8.1 | -8.1 | -7.9 | -8.6 | -6.7 | -9 | -8.5 | -7.6 | -8.3 | -8.1 | -8.7 | -9.2 | -7 | -7.4 | -8.6 | -8.2 | -6.3 | -7.9 | -8.3 | -8.1 | -9.3 | -7.4 | -8.3 | -7.6 | -9 | -8.6 | -7.4 | -7.3 | -8.6 | -7.3 | -9.1 | -7.5 | -7.5 | -7.4 | -8.7 | -8.7 | -9.3 | -8.7 | -9.2 | -9.1 | -9.2 | -7.8 | -8.9 | -8.6 | -7.1 | -7.6 | -7.9 | -9.2 | -7.3 | -8.3 | 0.858611 |
OQIXLVRBMMQBAP-UYBDAZJANA-N
|
S1C(CC(=O)NC2=CC=C(C3=NN(N=N3)CC(=O)N4CCOCC4)C=C2)=CC=C1
| -8.6 | -9.9 | -9.8 | -9.4 | -10.2 | -8.9 | -6.6 | -7.5 | -8.2 | -8.2 | -8.4 | -9.5 | -8.6 | -10.1 | -8.7 | -7.9 | -9.1 | -9.2 | -8.9 | -9.9 | -7.2 | -7.2 | -7.9 | -9 | -6.5 | -8.4 | -7.8 | -8.4 | -9.4 | -8.4 | -8.6 | -8.3 | -9 | -10.2 | -7.9 | -9.6 | -8.8 | -8.3 | -8.9 | -9.6 | -7.9 | -8.4 | -9.5 | -9.1 | -9.3 | -9.7 | -10.4 | -9 | -9.6 | -9 | -9.2 | -8.4 | -7.7 | -8.7 | -8.5 | -9.7 | -8.4 | -9.2 | 0.657352 |
FMSSJBYGKFKTBO-UHFFFAOYNA-N
|
O(C(=O)C(C1=NC(=NC(=C1)C)C2=C(O)C=CC=C2)C#N)CC
| -7.1 | -7.6 | -7.5 | -8.7 | -8.1 | -7.7 | -6.9 | -6.8 | -8.2 | -7.6 | -7.1 | -7.1 | -6.6 | -8.6 | -7.1 | -7.2 | -7.6 | -7.8 | -8 | -8.7 | -7.9 | -6.5 | -7.2 | -7.7 | -7.5 | -7.3 | -8.2 | -7.6 | -7.5 | -7.7 | -7.4 | -7.3 | -7.5 | -7.7 | -9 | -7.5 | -7.2 | -6.9 | -8.2 | -9.6 | -6.5 | -7.5 | -7.8 | -7.8 | -7.9 | -7.6 | -7.7 | -7.7 | -7.8 | -8.1 | -7.7 | -8.7 | -7.5 | -8 | -6.8 | -7.9 | -7.6 | -7.6 | 0.86995 |
REGIWJNEYKLMAX-UHFFFAOYNA-N
|
ClC1=CC=C(N2C(=O)C=3C=4CC(OCC4SC3N(C2=O)C)(C)C)C=C1
| -7.9 | -8 | -8.4 | -8.4 | -8.2 | -7.9 | -5.9 | -7 | -9.2 | -6.2 | -8 | -7.6 | -7 | -8.6 | -7.5 | -9.1 | -8.7 | -8.5 | -9.2 | -9.9 | -6.5 | -7 | -8.4 | -8.5 | -6 | -8.3 | -7.8 | -7.4 | -8.3 | -8.2 | -9.2 | -8.5 | -7.4 | -9.7 | -7.3 | -7.5 | -8.1 | -8 | -10.2 | -8.6 | -7.3 | -8.1 | -8.5 | -9.6 | -8 | -8.6 | -9 | -8.3 | -8.9 | -8.2 | -8.9 | -8.9 | -8.4 | -9.3 | -8.5 | -7.1 | -7.5 | -6.7 | 0.654689 |
CHJMBWSTSDCIKH-HCKMINDGNA-N
|
O(C1=CC=2NC(=C(NC(=O)C3=NON=C3C)C2C=C1)C(OC)=O)C
| -7.8 | -7.9 | -7.7 | -9.2 | -8.3 | -7.2 | -6.3 | -7.4 | -8.6 | -7.8 | -7.8 | -7.5 | -7 | -9 | -7.7 | -7.5 | -8.7 | -8.5 | -9 | -10.3 | -8.1 | -7.3 | -7.8 | -8.2 | -7.5 | -7.8 | -8.9 | -7.6 | -8.1 | -8.3 | -8.2 | -7.8 | -7.3 | -7.8 | -10.4 | -8.1 | -7.5 | -7.2 | -8.9 | -10.4 | -6.7 | -7.7 | -8.5 | -8.2 | -8.4 | -7.9 | -8.5 | -7.8 | -8.5 | -8.6 | -9 | -8.3 | -7.3 | -8.2 | -7.6 | -7.8 | -8 | -6.4 | 0.701064 |
DHOLMHFYXLBMEV-IXVKRWCLNA-N
|
SC=1N(/N=C/C=C/C=2C(N(=O)=O)=CC=CC2)C(=NN1)C=3C=CC(=CC3)C
| -8.9 | -8.1 | -8.2 | -9.7 | -9.6 | -8.1 | -5.9 | -7.3 | -8.9 | -8.1 | -7.9 | -7.2 | -7.5 | -9.7 | -8.1 | -8.1 | -8.4 | -7 | -10 | -9.6 | -7.3 | -8 | -8.5 | -8.9 | -6.7 | -8.3 | -8.5 | -7.4 | -7.6 | -7.8 | -9 | -7.9 | -8.4 | -8.5 | -9 | -8.7 | -7.4 | -8.3 | -9.1 | -10.7 | -7.1 | -7.7 | -9.3 | -9.7 | -9.4 | -8.3 | -9 | -7.6 | -9 | -8.7 | -9.1 | -9 | -7.3 | -9 | -8 | -6.5 | -8.9 | -7.7 | 0.32042 |
WLJSUJOESWTGEX-UHFFFAOYNA-N
|
ClC1=CC(N)=C(OC2=CC=C(Cl)C=C2)C=C1
| -7.5 | -8 | -7.7 | -7.7 | -7.8 | -7.4 | -7.6 | -5.5 | -7.8 | -7.2 | -6.9 | -8.1 | -6.1 | -7 | -7.5 | -6.6 | -7 | -7 | -7 | -8.3 | -7.6 | -7.3 | -6.5 | -6.6 | -7.5 | -7 | -7.5 | -7.2 | -7.3 | -6.4 | -6.9 | -6.8 | -7.4 | -9 | -8.3 | -7.1 | -6.4 | -6.4 | -7.7 | -8.5 | -5.6 | -6.4 | -6.8 | -7.1 | -7.3 | -6.6 | -7.8 | -6.9 | -7.8 | -7.2 | -7.4 | -7.3 | -7 | -7.5 | -6.6 | -7.9 | -6.8 | -7.6 | 0.807418 |
GKFRHMZABSZTGD-WYUMXYHSNA-N
|
O1N=C(C2=C1CCC2)C(=O)NC=3C=CC(=CC3)CC
| -8.8 | -9.9 | -8.9 | -8.9 | -8.7 | -7.8 | -9.4 | -6.9 | -8.3 | -7.7 | -7.6 | -9 | -7.2 | -9.4 | -8.4 | -7.5 | -8 | -8.4 | -8.6 | -10 | -8.7 | -8.2 | -7.9 | -7.7 | -7.8 | -7.9 | -8.6 | -7.1 | -8.4 | -7.6 | -7.8 | -8.3 | -8.8 | -9.5 | -8.8 | -8.1 | -8.8 | -7.4 | -8.2 | -9.7 | -6.8 | -7.5 | -8.6 | -8.2 | -8.1 | -9.1 | -9.6 | -8.6 | -8.6 | -7.9 | -8.4 | -8 | -8 | -8.8 | -7.9 | -9.6 | -7.9 | -9 | 0.918076 |
XBQBYYGWGVDZON-UYBDAZJANA-N
|
S(C=1N(CCC)C(O)=NN1)CC(=O)C=2C=CC(CC)=CC2
| -7.1 | -8.6 | -7.9 | -7.9 | -8.4 | -7.4 | -8.5 | -6.4 | -8.4 | -6.8 | -6.8 | -8.1 | -6.4 | -8.2 | -7.3 | -6.8 | -7.5 | -7.3 | -7.7 | -9.3 | -7.4 | -6.7 | -7.4 | -7.4 | -7.1 | -7.2 | -8.3 | -6.8 | -7.8 | -7 | -8 | -7.1 | -7 | -8.3 | -8.2 | -7.6 | -8 | -6.7 | -8.1 | -9.5 | -6.2 | -7.1 | -7.6 | -8 | -7.7 | -7.9 | -8 | -7.4 | -8 | -7.9 | -7.9 | -7.7 | -7.3 | -8.3 | -7 | -8.3 | -7.1 | -7.8 | 0.629003 |
WLJNZVDCPSBLRP-SKKVRFOWNA-N
|
C=1(C(=C(CC=2C(=C(C(=O)O)C=C3C2C=CC=C3)O)C=4C(C1)=CC=CC4)O)C(=O)O
| -9.7 | -9.5 | -8.4 | -9.4 | -9.6 | -9.2 | -6.2 | -8.9 | -10 | -7.6 | -10.3 | -7.8 | -8.5 | -10.8 | -7.3 | -9.2 | -9.5 | -7.9 | -10.6 | -10 | -10 | -8.5 | -9.2 | -10.1 | -6.6 | -9.2 | -8.5 | -7.9 | -9.7 | -8.9 | -9.1 | -8.5 | -7.3 | -8.5 | -8.1 | -8.3 | -9 | -9.4 | -9.1 | -12.2 | -8.4 | -7.9 | -10.3 | -9.7 | -8.2 | -8.7 | -9.3 | -9 | -9.4 | -9 | -9.7 | -10.7 | -8.2 | -10.8 | -9.3 | -8.4 | -8.8 | -7 | 0.412099 |
XWEDVIXMINEDLB-YLIJCMFFNA-N
|
ClC1=NN=C(N/N=C/C=2C=CC=CC2)C=3C1=CC=CC3
| -9.5 | -9.2 | -8.6 | -9.4 | -9.2 | -8.1 | -10.2 | -7.3 | -9.3 | -8.8 | -8.8 | -7.8 | -7.6 | -10.2 | -8.2 | -7.4 | -8.9 | -8.3 | -9 | -10.3 | -9.5 | -7.6 | -8.1 | -8.9 | -9.5 | -8.2 | -9.5 | -7.6 | -8.9 | -8.7 | -8.3 | -7.9 | -8.6 | -8.9 | -8.7 | -8.3 | -8.4 | -7.9 | -9 | -10.7 | -6.8 | -7.6 | -9.3 | -8.8 | -8.6 | -8.3 | -9 | -8.4 | -9 | -8 | -9 | -9.2 | -8.5 | -8.8 | -7.9 | -10.4 | -8.3 | -8.2 | 0.58812 |
GKQAROMEHQNZRK-UHFFFAOYNA-N
|
S1C2=C(CCCC2)C(=C1NS(=O)(=O)C3=CC=CC=C3)C(OC(C)C)=O
| -8.4 | -8 | -7.6 | -8.1 | -8.8 | -7.8 | -7.1 | -7.2 | -8.9 | -8.1 | -8.2 | -6.9 | -7.1 | -8.8 | -7.3 | -7.7 | -7.9 | -8.3 | -8.1 | -9.7 | -9 | -7.1 | -7.5 | -8 | -7.6 | -8.3 | -7.9 | -8.1 | -8.3 | -7.9 | -8.6 | -7.9 | -8.7 | -8.1 | -9.7 | -8.5 | -7.8 | -7.4 | -8.3 | -10.6 | -6.8 | -7.5 | -8.8 | -8.7 | -8.4 | -8 | -8.3 | -8.8 | -8.8 | -7.8 | -8.5 | -8.3 | -7.2 | -8.6 | -8 | -7.7 | -8.1 | -8.3 | 0.797373 |
DHGGSFWFUAGEEP-HCKMINDGNA-N
|
ClC1=CC=C(SC=2OC(CC3=NC(=O)NC3=O)=CC2)C=C1
| -9.1 | -9.1 | -9 | -8.5 | -9.2 | -7.5 | -8.6 | -7.8 | -8.9 | -7.9 | -8.1 | -9 | -7.1 | -8.8 | -8.4 | -7.5 | -7.9 | -8.1 | -8.6 | -8.9 | -8.2 | -7.8 | -8.1 | -8.4 | -8.4 | -8.1 | -8.5 | -7.7 | -8.5 | -7.9 | -8.8 | -7.3 | -8.4 | -8.4 | -8.9 | -8.5 | -7.9 | -8.2 | -8.6 | -9.6 | -6.6 | -7.4 | -8.4 | -8.4 | -8.6 | -7.6 | -8.3 | -7.9 | -9 | -8.7 | -8.8 | -8.6 | -8.3 | -8.6 | -7.6 | -9.6 | -7.5 | -8.2 | 0.937667 |
XVYNNRGCPKEYRC-MPIMZMORNA-N
|
S(=O)(=O)(N1CCCC1)C=2C=C3C(OC(=C3C)C(=O)NCC=4C=C5OCOC5=CC4)=CC2
| -10.1 | -11.5 | -10 | -10.5 | -11.2 | -9.7 | -7.4 | -8.3 | -10 | -9 | -9.7 | -9.3 | -8.5 | -9.1 | -9.4 | -8.9 | -10.6 | -9.6 | -10.7 | -11.8 | -8 | -9.2 | -9.7 | -10.2 | -7.4 | -9.6 | -9.4 | -9 | -9.8 | -8.7 | -9.7 | -9.4 | -9.9 | -10.6 | -9.2 | -10.7 | -9.6 | -9.5 | -10.1 | -10.8 | -8.7 | -8.8 | -11 | -10.8 | -10.3 | -9.8 | -11.3 | -10.7 | -10.7 | -9.9 | -10.3 | -9.7 | -8.2 | -9.8 | -9.2 | -11.6 | -9.3 | -9.2 | 0.651767 |
YNCSWZUYXNYUGA-PKSOQXRJNA-N
|
O(C1=NC(=NC(=C1)C)NCC2=CC=CC=C2)C=3C=CC(=CC3)C(=O)C
| -10.5 | -9.5 | -9.5 | -9.1 | -9.8 | -8.3 | -6.2 | -7.6 | -9.8 | -8.7 | -8.3 | -8.3 | -7.8 | -10.4 | -7.8 | -7.7 | -8.9 | -8.8 | -10.1 | -10 | -6.5 | -8.3 | -8.6 | -9.7 | -7.3 | -8.4 | -9.3 | -8.6 | -9.4 | -8.7 | -8.7 | -8.1 | -8.5 | -9.4 | -9.6 | -9.4 | -9.1 | -8.6 | -9.8 | -10.9 | -7.3 | -8.2 | -9.8 | -9.8 | -9.8 | -8.9 | -9.4 | -8.9 | -9.8 | -9.4 | -9.4 | -9.3 | -8.2 | -9.1 | -8.6 | -9.7 | -8.8 | -7.9 | 0.677736 |
OEZAVZJXGGBZSK-UYBDAZJANA-N
|
FC(F)(F)C(OC1=NC(NC=2C=CC(O)=CC2)=NC(OC)=N1)C(F)(F)F
| -8.6 | -8.8 | -8.2 | -8.9 | -9 | -8.8 | -8.1 | -7.5 | -8.3 | -8.8 | -8.2 | -7.8 | -7.5 | -8.4 | -7.2 | -7.9 | -8.4 | -8.6 | -8.4 | -9.5 | -8 | -7.1 | -7.9 | -8.9 | -6.2 | -8.6 | -7.7 | -7.8 | -8.9 | -9 | -8 | -8.1 | -9.1 | -8.7 | -9.2 | -8.5 | -8.1 | -7.8 | -8.5 | -9.2 | -7.1 | -7.6 | -8.6 | -8.5 | -9 | -8.3 | -9.1 | -8.3 | -9 | -8.2 | -9.2 | -8.3 | -7.8 | -8.4 | -7.9 | -8.9 | -8.1 | -9 | 0.604504 |
XWIRVUIKWOCNBQ-UHFFFAOYNA-N
|
ClC=1C(=CC=2OCOC2C1)CSC3=NC(=CC(=C3C#N)C)C
| -8.1 | -8.4 | -8.3 | -8.5 | -8 | -7.6 | -8.1 | -6.8 | -8.9 | -7.1 | -8.1 | -8.2 | -7.1 | -8.4 | -8 | -7.4 | -7.7 | -7.8 | -8.5 | -9.4 | -8.2 | -7 | -7.4 | -7.9 | -8.3 | -7.7 | -8 | -7.9 | -8.5 | -8.2 | -8.2 | -7.5 | -7 | -8 | -8.3 | -8.3 | -8.1 | -7.8 | -8.1 | -9.3 | -6.8 | -7.2 | -8.6 | -8.4 | -7.9 | -7.7 | -8.3 | -8.3 | -8.7 | -7.2 | -7.9 | -8.2 | -7.7 | -8.3 | -7 | -8.8 | -7.7 | -7 | 0.786565 |
DHAQBBFOHPFXDP-QWOVJGMINA-N
|
BrC=1OC(C=2NC3=CC(N4C(=O)C=5C(C4=O)=CC=CC5)=CC=C3N2)=CC1
| -9.7 | -12.3 | -10.8 | -11.9 | -12 | -10 | -8.7 | -8.5 | -9.3 | -8.1 | -9.4 | -10.3 | -8.7 | -10.4 | -10.5 | -9.2 | -9.9 | -9.9 | -10.8 | -11.2 | -7.4 | -8 | -9.2 | -9.7 | -7.1 | -9.4 | -9.7 | -8.3 | -10.5 | -9 | -9.9 | -9.8 | -10.1 | -11.6 | -9.1 | -11.2 | -9.1 | -8.9 | -10.3 | -9 | -8.1 | -8.6 | -10.3 | -9.8 | -10.4 | -9.2 | -10.8 | -10.5 | -10.4 | -8.4 | -9.5 | -9.5 | -8.6 | -10.2 | -9.5 | -11.5 | -9 | -10.7 | 0.499427 |
XWJABDBDGACBHH-MPIMZMORNA-N
|
OC=1C=CC(N2C(C3=CC=C(C=C3)C)=CC=C2CCC(O)=O)=CC1
| -7.5 | -7.1 | -7.5 | -8.2 | -8.9 | -8.1 | -5.3 | -7.7 | -10.2 | -8.7 | -7.9 | -6.7 | -7.8 | -9.8 | -7.8 | -7.7 | -7.6 | -8 | -8.5 | -10 | -9 | -7 | -7.8 | -8.2 | -6.2 | -8.4 | -9.8 | -9.2 | -7.9 | -8.5 | -8.3 | -8 | -8.2 | -7.2 | -9.6 | -7.8 | -7.5 | -8 | -10.2 | -10.1 | -7 | -6.3 | -9.4 | -8.6 | -8.9 | -7.4 | -8.3 | -7.5 | -8.3 | -7.3 | -8.5 | -8.4 | -7.7 | -8.8 | -8.4 | -8.6 | -7.2 | -6.7 | 0.740953 |
GKVQPULIJSRZGF-DQFSZREKNA-O
|
S1C(=[N+](C(C2=CC=C(C=C2)C)=C1)CC=C)NNC(=O)NC=3C=CC=CC3
| -9.4 | -10.1 | -8.3 | -9.9 | -9.5 | -8.2 | -8.8 | -6.8 | -8.3 | -6.4 | -8.8 | -7.7 | -6.9 | -10.3 | -7.9 | -8.6 | -9.4 | -8.5 | -9.5 | -9.3 | -6.7 | -6.9 | -8.1 | -8.7 | -6.9 | -8.6 | -8.7 | -7.3 | -9.1 | -8.5 | -7.6 | -8.1 | -9.2 | -10.5 | -7 | -7.9 | -7.5 | -8.2 | -8.9 | -8.4 | -6.6 | -7.1 | -9.1 | -9.4 | -8.6 | -7.8 | -9.7 | -9.3 | -8.9 | -7.8 | -9.1 | -8.5 | -7.7 | -8.6 | -7.8 | -10.5 | -8 | -8.9 | 0.345591 |
CHFZTHMMUQYCJV-UHFFFAOYNA-N
|
S(C=1N(C2=CC=CC=C2)C(=NN1)C3=NC=CN=C3)CC(OC(C)C)=O
| -7.4 | -7.1 | -7.5 | -7.7 | -7.5 | -6.6 | -6 | -6.8 | -8.2 | -7.4 | -6.8 | -6.7 | -6.7 | -6.8 | -6.4 | -6.6 | -7.8 | -7.6 | -7.9 | -9.2 | -7.6 | -6.4 | -7.5 | -8 | -7.5 | -7.2 | -8.1 | -8.4 | -7.3 | -7.5 | -7.3 | -7.2 | -6.9 | -7 | -8.2 | -7.8 | -6.9 | -6.6 | -8 | -7.9 | -5.7 | -6.9 | -8 | -7.4 | -8.4 | -7.7 | -8.1 | -7.2 | -7.4 | -7.6 | -8.1 | -7.3 | -7.6 | -7.2 | -7 | -8.5 | -7.1 | -6.3 | 0.496468 |
CHRDROHURUMVLJ-UHFFFAOYNA-N
|
N1(C2=C(N)C=CC(N3CCCCC3)=C2)CCCCC1
| -7.1 | -8.7 | -7.6 | -7.8 | -7.9 | -7.6 | -7.1 | -6.1 | -8.1 | -7.4 | -7.1 | -7.1 | -6.3 | -7.7 | -8 | -7 | -7.3 | -7.2 | -7.4 | -8.3 | -8.3 | -6.2 | -7.1 | -7.9 | -7.5 | -7.4 | -8.6 | -7.3 | -7.8 | -7.5 | -7.8 | -7 | -7.4 | -7.5 | -8.4 | -7.2 | -7.2 | -7.5 | -8.1 | -9.2 | -6.3 | -6.6 | -7.7 | -7.7 | -8.1 | -6.7 | -7.8 | -7.3 | -8.1 | -6.7 | -7.9 | -7.6 | -7.3 | -8.1 | -7.2 | -8.6 | -6.6 | -7.9 | 0.827525 |
WLEPRPCNRQRIHD-UHFFFAOYNA-N
|
S1C2=C(N(C(=O)C3=C1C=CC=C3)CC=C)C=C(C(=O)N4CCC5(OCCO5)CC4)C=C2
| -9.2 | -8.9 | -8.9 | -9.4 | -10.3 | -8.8 | -6.2 | -8.1 | -10.7 | -8.6 | -8 | -8.3 | -8.3 | -9.1 | -7.7 | -8.4 | -10 | -7.9 | -9.3 | -9.9 | -7.3 | -8.1 | -9.1 | -9.7 | -6.3 | -8.1 | -8.6 | -9.2 | -9.7 | -7.3 | -8.4 | -9.1 | -9.2 | -9.5 | -8.4 | -7.7 | -9.4 | -9.2 | -8.9 | -8.6 | -8.2 | -7.4 | -9.9 | -9.8 | -9.4 | -8.5 | -8.9 | -9 | -9.8 | -8.2 | -10.2 | -8.4 | -8.5 | -9.6 | -9 | -7.1 | -8.9 | -7.9 | 0.681909 |
OFBDAEXWWQGOFC-NSJMMFDCNA-N
|
O(C1=C(NC(=O)CN2N=C(C=3C(C2=O)=CC=CC3)C4=CC=CC=C4)C=C(C5=NN(C(=O)C=6C5=CC=CC6)C)C=C1)C
| -11.6 | -10.6 | -11.4 | -12.8 | -12.4 | -11.5 | -7.2 | -9.6 | -11.9 | -11 | -10.9 | -9.8 | -10.8 | -11.6 | -9.3 | -10.5 | -11 | -9.6 | -12.4 | -13.9 | -7.6 | -10.1 | -10.9 | -13.3 | -7.3 | -10.8 | -11.1 | -9.4 | -7.4 | -10 | -11.1 | -10.3 | -11 | -10.9 | -10.4 | -10.5 | -10.2 | -11 | -11.9 | -14.4 | -9.1 | -9 | -12.1 | -12.6 | -9.1 | -11.1 | -11 | -11.3 | -11.8 | -10.3 | -11.4 | -12 | -10 | -11.7 | -10.8 | -8.6 | -9.7 | -8.1 | 0.328399 |
ZACZWHZUNJGHST-AQTBWJFINA-N
|
S(=O)(=O)(C1=NSC(=C1C#N)C)/C(=N\NC=2C=CC(OC)=CC2)/C#N
| -7 | -8.6 | -7.6 | -8.2 | -7.9 | -7.7 | -7.3 | -6.2 | -8.2 | -6.8 | -6.5 | -7.1 | -6.1 | -7.6 | -7 | -6.6 | -7.3 | -7.5 | -8.1 | -9.1 | -7.3 | -6.3 | -6.8 | -7.6 | -6.3 | -6.6 | -7.9 | -7.1 | -7.9 | -7.2 | -7 | -6.8 | -6.9 | -7.9 | -8.3 | -7.9 | -7.3 | -7 | -7.6 | -8.9 | -5.9 | -7.4 | -7.6 | -7.5 | -7.8 | -7.5 | -8 | -7.7 | -7.8 | -7.2 | -8 | -7.4 | -7.1 | -7.4 | -6.7 | -8 | -7.1 | -7.3 | 0.501109 |
FBBRMRALYRERAV-UHFFFAOYNA-N
|
O1C=2C(C(=CC1=O)C)=CC=C(OCCCC)C2OCCCC
| -8.3 | -7.7 | -7.2 | -8.2 | -7.2 | -7.7 | -6.8 | -6.4 | -8.4 | -7.5 | -7.2 | -6.2 | -6.6 | -7.9 | -6.2 | -6.6 | -6.7 | -7.6 | -7.6 | -7.8 | -7.9 | -6.6 | -6.7 | -7.1 | -6.8 | -7.2 | -7.9 | -7.4 | -7.2 | -7.3 | -7.2 | -6.8 | -7 | -6.2 | -8.5 | -7.4 | -7.1 | -7 | -8.1 | -9.1 | -6 | -6.4 | -7.9 | -7.7 | -7.7 | -7 | -7.1 | -7.4 | -7.2 | -6.5 | -7.7 | -7.4 | -6.4 | -7.3 | -7.1 | -8.1 | -7 | -6.1 | 0.533452 |
XWYJKRZSAPDODU-UHFFFAOYNA-N
|
S1N=C(SCC#C)C(=C1SCC#C)C#N
| -5.7 | -5.7 | -5 | -5.3 | -5.9 | -4.9 | -6.3 | -4.5 | -5.8 | -6.3 | -5.2 | -5.4 | -4.7 | -5.7 | -5.6 | -4.9 | -5.3 | -5.6 | -5.1 | -5.5 | -5.6 | -4.5 | -4.8 | -5.1 | -5.3 | -5.7 | -5.9 | -5.5 | -5.5 | -4.9 | -5.1 | -5 | -5.8 | -5.6 | -5.9 | -5.6 | -5 | -4.7 | -5 | -6.3 | -4.1 | -5 | -5.5 | -5.4 | -5.7 | -5.4 | -4.9 | -5.8 | -5.2 | -5.1 | -5.3 | -5.1 | -4.8 | -5.3 | -4.7 | -5.9 | -5.1 | -5 | 0.607407 |
BOGJSJSDDZILJK-LNNLXFCONA-N
|
S1C2C(N=C(SCC(=O)NC=3C=C4OCCOC4=CC3)N(C2=O)C5=CC=C(OCC)C=C5)=CC1
| -9.3 | -8.5 | -9.1 | -10 | -10.1 | -8.8 | -4.8 | -7.8 | -9.2 | -8.4 | -8.5 | -8.3 | -8.3 | -8.4 | -8.5 | -7.8 | -9.6 | -8.6 | -10.6 | -10.3 | -6.6 | -8 | -8.8 | -9.4 | -5.8 | -8.9 | -8.6 | -7.7 | -8.8 | -8.3 | -9.3 | -8.6 | -8.6 | -9.9 | -7.6 | -9.9 | -8.8 | -8.2 | -9.1 | -9.4 | -7.5 | -7.9 | -10.6 | -9.8 | -8.5 | -8.4 | -10.9 | -9.3 | -9.5 | -8.9 | -10.2 | -8.4 | -8.2 | -9.8 | -8.3 | -8.3 | -8.3 | -8.9 | 0.646845 |
XVFXCHDTXGLVPB-UHFFFAOYNA-N
|
S(=O)(=O)(C=1N=C(C=C(C1C#N)C2=CC=CC=C2)C3=CC=CC=C3)C
| -8.5 | -8.5 | -7.4 | -8.2 | -9.2 | -7.5 | -5.3 | -7.8 | -10.3 | -9.2 | -9.2 | -7.2 | -6.9 | -9.3 | -7.7 | -7.7 | -8.5 | -8.3 | -9.2 | -10.5 | -7.8 | -6.9 | -8.5 | -8.4 | -5.8 | -8.3 | -8.5 | -7.5 | -8.1 | -8.8 | -8.3 | -7.9 | -8.1 | -8.5 | -10.1 | -8.1 | -7.5 | -8.3 | -9 | -11.5 | -7.1 | -7.8 | -9.1 | -9.5 | -8.8 | -9 | -8 | -7.6 | -9.6 | -8.2 | -8.5 | -8.2 | -7.7 | -9.2 | -7.8 | -6.3 | -7.6 | -7.1 | 0.732177 |
GIHVMAFRQAUUIB-PKSOQXRJNA-N
|
O1CCC(CC1)(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)C(=O)C
| -10.2 | -8 | -8.6 | -9.5 | -9.2 | -7.6 | -7.8 | -7.4 | -9.5 | -8.8 | -7.8 | -7.9 | -7.1 | -7.7 | -7.7 | -7.8 | -8.6 | -8.6 | -9 | -9.5 | -9.8 | -8.4 | -8.4 | -8.4 | -6.4 | -8.4 | -9.4 | -9.2 | -9.4 | -7.6 | -8.8 | -8.1 | -8.4 | -8.9 | -9.4 | -8.8 | -7.8 | -8.3 | -9.3 | -10 | -7.1 | -8.4 | -9.5 | -9.6 | -9.6 | -9 | -8.7 | -9.8 | -9.1 | -8.6 | -9.8 | -8.1 | -8.4 | -8.9 | -8 | -9.6 | -8.1 | -7.9 | 0.875137 |
ZAWHIQHVPUEJQZ-UHFFFAOYNA-N
|
S1C(=NC(=C1)C=2C(OC)=CC=CC2)CC=3N4CCCCCC4=NN3
| -8.7 | -9.2 | -9 | -9.3 | -9.5 | -7.8 | -9.1 | -8.1 | -9.2 | -8.1 | -8.5 | -7.4 | -7.4 | -9.2 | -7.5 | -7.9 | -8.2 | -8.3 | -9.4 | -9.9 | -8.4 | -7.6 | -8.5 | -8.9 | -6.6 | -9 | -8.7 | -8.1 | -9.1 | -7.8 | -8.3 | -8.1 | -8.9 | -8.2 | -8.5 | -8.7 | -8.6 | -7.8 | -9.1 | -9.4 | -7.2 | -7.5 | -9.1 | -9.3 | -9.5 | -8.4 | -8.9 | -8.8 | -9 | -8.9 | -9.2 | -8.7 | -8.5 | -9.4 | -7.6 | -9.6 | -8.4 | -9.2 | 0.726091 |
BWUDWSULOHFXOD-QWQFSXNHNA-N
|
S1C(C(=O)N/N=C/C=2C=C(OCC3=CC=CC=C3)C=CC2)=CC=C1
| -9.1 | -9.9 | -8.9 | -9.5 | -9.5 | -8.4 | -8.4 | -7.4 | -8.4 | -8.2 | -8.1 | -9.3 | -7.9 | -10 | -8.7 | -8.1 | -9.1 | -8.9 | -8.9 | -9.6 | -6.9 | -8.1 | -8.2 | -8.8 | -7.8 | -8.5 | -8.6 | -7.9 | -8.8 | -8.1 | -8.3 | -7.9 | -9.3 | -9.4 | -9 | -9 | -8.8 | -7.8 | -9.2 | -10.1 | -7.4 | -7.6 | -9.3 | -9.2 | -9 | -7.9 | -9.7 | -8.6 | -9.2 | -8.7 | -8.7 | -8.6 | -8.7 | -9.1 | -7.9 | -9.9 | -8.5 | -9.7 | 0.544319 |
NHSJKBWBXNSWLY-LILDFLRNNA-N
|
BrC1=CC=C(CC(=O)NC2CC(CC(C2)C)(C)C)C=C1
| -8.4 | -9.2 | -8.6 | -8.8 | -9 | -7.3 | -9.7 | -6.7 | -8.9 | -7.6 | -8 | -8 | -6.4 | -8.8 | -8 | -7.8 | -8.1 | -8.1 | -8.2 | -8.7 | -8 | -7.4 | -8.1 | -7.9 | -7.2 | -8.2 | -8.1 | -8.1 | -8.3 | -7.3 | -8.3 | -7.7 | -7.9 | -8.7 | -7.1 | -8.6 | -7.6 | -7.6 | -8.8 | -8.8 | -6.2 | -7 | -8.7 | -8.4 | -9.2 | -7.6 | -8.6 | -8.4 | -8.1 | -8 | -8 | -7.5 | -7.7 | -8.8 | -7.7 | -9.8 | -7.5 | -9 | 0.87358 |
YZHNMIZHIMEJFS-UHFFFAOYNA-N
|
ClC1=C(C2=NOC(C2)COC=3C=C4OC(=O)C=C(C4=CC3)C)C=CC=C1
| -10.1 | -10.8 | -10.4 | -10.8 | -10.9 | -9.2 | -9.2 | -8 | -10.5 | -9 | -9.3 | -10.5 | -8 | -10.2 | -8.9 | -9 | -9.1 | -9.7 | -10.6 | -11.3 | -10.1 | -9 | -9.6 | -10 | -7.4 | -9 | -10.1 | -9.4 | -9.8 | -8.9 | -9.3 | -9 | -9.9 | -10.3 | -9.3 | -9.9 | -9.2 | -9 | -10 | -11.2 | -7.7 | -8.7 | -10.3 | -10.6 | -10.4 | -10.1 | -10.5 | -10.5 | -9.8 | -9.5 | -10.2 | -9.2 | -9.5 | -10.1 | -8.9 | -11.4 | -9.5 | -10.4 | 0.642165 |
WMYNJPNVAKFTFP-UHFFFAOYNA-N
|
O(C1=NN(C2=CC=CC=C2)C=N1)CC(OCC)=O
| -7.3 | -7.8 | -7.3 | -7.6 | -7.3 | -6.6 | -7.6 | -6.1 | -7.2 | -6.9 | -6.5 | -7.5 | -6.9 | -7.8 | -7.1 | -6.9 | -7 | -7.8 | -6.9 | -7.9 | -7.2 | -7 | -6.5 | -7.1 | -7.1 | -6.8 | -7.4 | -6.8 | -7.2 | -7.4 | -6.9 | -6.7 | -7.3 | -7.6 | -7.8 | -7.1 | -6.9 | -6.4 | -7 | -8.2 | -6 | -6.5 | -7.2 | -7.3 | -7.2 | -7 | -7.6 | -6.4 | -7.6 | -7 | -7 | -6.9 | -6.8 | -7.4 | -6.3 | -7.3 | -6.9 | -7.2 | 0.742818 |
YNQLJZYIOAPXMU-PKSOQXRJNA-N
|
N1=C(SC(=C1O)CC2=CC=C(OCC3(C)CCCCC3)C=C2)O
| -8.1 | -7.5 | -9.3 | -9.2 | -9.5 | -7.6 | -9 | -7 | -9.2 | -7.5 | -7.7 | -9 | -6.9 | -8.5 | -7.2 | -7.4 | -8.1 | -8.6 | -8.3 | -9.9 | -7.9 | -7.5 | -8 | -8.9 | -7.7 | -7.8 | -7.7 | -8.2 | -8.4 | -8.1 | -8.1 | -7.7 | -8.3 | -8.9 | -7.8 | -8.4 | -8.2 | -7.9 | -9 | -8.8 | -7 | -6.9 | -8.8 | -8.8 | -9 | -7.9 | -8.4 | -8.1 | -8.6 | -9 | -9.1 | -7.3 | -8.1 | -8.9 | -7.4 | -9.9 | -8 | -8.4 | 0.845789 |
XXLNVRGXECGOQP-YAQRNVERNA-N
|
ClC=1C=C2SC(=NC2=CC1)NC(=O)C=3OC=CC3
| -7.5 | -9.1 | -7.9 | -8.3 | -8.5 | -8 | -8.6 | -6.8 | -7.1 | -6.7 | -6.9 | -7.8 | -6.3 | -7.8 | -8.3 | -7.2 | -7.5 | -8.3 | -7.5 | -8.7 | -8.2 | -6.8 | -7.2 | -7.6 | -7.9 | -7.5 | -8 | -6.1 | -8.1 | -7.6 | -7.7 | -7.5 | -8.1 | -9.1 | -7.9 | -8 | -7.3 | -6.9 | -7.6 | -7.6 | -7.4 | -7.3 | -7.8 | -7.6 | -8 | -8.2 | -7.9 | -7.5 | -8.3 | -7.7 | -8 | -7.8 | -7.3 | -8.3 | -7.5 | -8.7 | -7.1 | -8 | 0.775671 |
XBGIGYSTIRRWKY-UHFFFAOYNA-N
|
O1C(CNC(CC)C)=CC=C1C(OC)=O
| -6.2 | -6.5 | -6.6 | -6.2 | -6.5 | -5.8 | -6.6 | -5.4 | -6.4 | -6.3 | -5.6 | -6.4 | -5.7 | -6.5 | -6.3 | -5.4 | -5.9 | -6.6 | -6.2 | -6.8 | -5.9 | -5.8 | -5.5 | -6 | -5.9 | -6.1 | -6.2 | -6.3 | -5.9 | -6.1 | -5.8 | -5.7 | -6.3 | -6.8 | -6.4 | -6.4 | -6 | -5.5 | -5.9 | -6.9 | -5.2 | -5.7 | -6 | -6.3 | -6.4 | -6.1 | -6.6 | -6.1 | -6.7 | -6.1 | -6.4 | -6.1 | -5.9 | -6.1 | -5.6 | -6.9 | -5.9 | -6.4 | 0.756237 |
ZAWOBFAEHBELNW-ARWBQNHRNA-N
|
S(=O)(=O)(N(CC(=O)NC1CCCCCC1)C2=CC=C(OCC)C=C2)C=3C(=NC(O)=NC3O)C
| -8.6 | -8.5 | -8.2 | -8.7 | -8.8 | -7.8 | -6.1 | -7.8 | -9.1 | -7.4 | -7.2 | -7.3 | -7.5 | -8.5 | -7 | -7.2 | -8.9 | -9 | -9.3 | -10.5 | -6.5 | -7.2 | -8.8 | -9.3 | -6.9 | -8 | -8.4 | -7.1 | -8.6 | -8.2 | -8.1 | -7.9 | -7.9 | -8.4 | -6.7 | -8.1 | -6.8 | -8 | -8.8 | -9.3 | -7.2 | -7.7 | -9.3 | -9.4 | -9.3 | -9.4 | -8.8 | -8 | -8.3 | -8.8 | -9.6 | -7.4 | -7.6 | -8.8 | -8.1 | -7.7 | -8.4 | -6.9 | 0.491664 |
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