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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MEWRLQUBVOVSGN-UHFFFAOYNA-N
|
S1C(=NN2C1=NN=C2C3=NC=CC=C3)C4=CC(OC)=C(OC)C=C4
| -8.3 | -9.3 | -8.7 | -9.1 | -8.6 | -8.4 | -7.5 | -7 | -9.2 | -7.6 | -8.3 | -7.9 | -6.9 | -8.8 | -8.6 | -8.2 | -8.4 | -7.8 | -8.8 | -9.8 | -7.6 | -7.2 | -8 | -9 | -7.3 | -7.8 | -9.2 | -7.2 | -8.5 | -7.6 | -8.5 | -7.8 | -8.5 | -8.6 | -7.8 | -8.9 | -8 | -8 | -8.8 | -9 | -7.1 | -7.8 | -9 | -8.4 | -9.1 | -9 | -8.6 | -8.1 | -9.2 | -8.2 | -8.6 | -8.6 | -7.6 | -9 | -7.6 | -9.2 | -8.4 | -7 | 0.568995 |
KPUIORAMYKZOGW-PKSOQXRJNA-N
|
O1CC2(C(C(C1C)C(=CC2C)C)C)COC(=O)NC=3C=CC=CC3
| -8.6 | -10.7 | -9.2 | -9.2 | -9.7 | -8.7 | -8.9 | -7.5 | -9.5 | -8.2 | -8.1 | -8.2 | -6.7 | -8.4 | -7.4 | -8.5 | -8.6 | -8.3 | -8.7 | -9.8 | -9 | -6.8 | -8.5 | -8.3 | -7.6 | -8.7 | -8.5 | -8.2 | -9.5 | -8.6 | -8.5 | -8.4 | -7.6 | -8 | -8.1 | -8.3 | -7.6 | -7.8 | -9.3 | -9.1 | -6.9 | -8.2 | -9.5 | -9.5 | -9.1 | -8.6 | -9.9 | -8.2 | -8.5 | -7.7 | -9.2 | -8.1 | -8.3 | -7.9 | -8.1 | -10.7 | -8.2 | -9.3 | 0.831302 |
TWJVKEQQHYUYHT-ZCQWLPCMNA-N
|
S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)C=2C(=NOC2/C=C/C=3SC=CC3)C
| -8.2 | -7.6 | -7.7 | -8.1 | -8.9 | -7.8 | -5.2 | -7.2 | -7.9 | -5.7 | -7.2 | -6.9 | -7.1 | -7.7 | -7.2 | -7.4 | -8.1 | -8.1 | -9.1 | -9.1 | -6.4 | -6.3 | -7.8 | -8.4 | -5.7 | -7.9 | -8.1 | -6.3 | -8.3 | -7.7 | -7.5 | -7.7 | -7.9 | -8 | -8.6 | -7.9 | -6.7 | -7.3 | -7.3 | -8.7 | -6.7 | -7.1 | -9.1 | -8.6 | -8.6 | -7.7 | -7.6 | -8.1 | -8 | -7.9 | -9 | -7.7 | -7.2 | -8.1 | -7.8 | -7.5 | -8 | -8 | 0.633878 |
OUEQAWBHSKPOAD-NKGKUICKNA-N
|
S(=O)(=O)(N1CCCC1)C=2C=CC(NC(=O)COC(=O)/C=C/C3=CC=4OCOC4C=C3)=CC2
| -9.8 | -9.9 | -9.1 | -10.1 | -10 | -9.5 | -7.7 | -7.7 | -9.2 | -8.9 | -8.5 | -9.5 | -8 | -9.1 | -9.3 | -9.1 | -10 | -9.5 | -9.7 | -11.1 | -8.1 | -9.4 | -9.1 | -9.4 | -8.6 | -9.1 | -8.8 | -9 | -9.6 | -7.8 | -8.9 | -8.2 | -8.8 | -10.5 | -8.9 | -9.7 | -9.1 | -8.5 | -9.5 | -11.2 | -7.2 | -8.1 | -10.2 | -10.2 | -10 | -10.3 | -10.7 | -10.2 | -9.6 | -9.1 | -10.1 | -9.3 | -7.8 | -9.8 | -8.4 | -9.8 | -8.7 | -9.4 | 0.500924 |
YSFDMDOHGGUMRM-MPIMZMORNA-N
|
S(C1=NN2C(=C(CC3=CC=CC=C3)C(=NC2=N1)C)C)CC(=O)NCCN(CC)CC
| -8.7 | -8.4 | -8 | -8.6 | -8.7 | -8 | -6.2 | -7.1 | -7.9 | -6.9 | -7.4 | -7.9 | -7.3 | -8.3 | -7 | -7.4 | -8.5 | -8.2 | -9 | -9.3 | -5.7 | -7.1 | -8.5 | -8.1 | -7.5 | -8.3 | -7.7 | -7.3 | -8.7 | -7.3 | -7.3 | -7.4 | -8.2 | -8.4 | -7.6 | -9.1 | -8.3 | -7.6 | -8.2 | -8.8 | -6.2 | -7.4 | -8.5 | -8.7 | -7.8 | -7.3 | -8.6 | -8.3 | -7.9 | -9 | -8.7 | -7.9 | -7.1 | -8.3 | -7.8 | -8.4 | -8.3 | -8.4 | 0.502611 |
HAMXVSVSDLBHFG-FMIVXFBMNA-N
|
O=C(N1CCCCC1)/C=C/C2=CC=C(C(C)(C)C)C=C2
| -9.2 | -9.7 | -8.4 | -9.1 | -9.4 | -7.9 | -10.3 | -6.7 | -8.7 | -7.4 | -8.6 | -9.1 | -6.6 | -8.5 | -8 | -7.8 | -8 | -7.5 | -8.4 | -9.4 | -7.9 | -8.4 | -8.2 | -8.2 | -5.9 | -8.5 | -8.1 | -7.9 | -8.2 | -6.8 | -8.1 | -8.2 | -8.2 | -9.9 | -8.2 | -8.5 | -8.8 | -7.6 | -8.9 | -8.1 | -6.5 | -7.6 | -8.5 | -8.5 | -8.6 | -7.8 | -9.2 | -8.6 | -8.5 | -7.1 | -8.1 | -8 | -8.3 | -8.4 | -7.6 | -9.2 | -7.5 | -9 | 0.74423 |
ZVBLWCAXKMINSL-UHFFFAOYNA-N
|
O1C(CCC1)CNC=2N3C(=NC2C4=CC(O)=C(OC)C=C4)C=CC=C3C
| -8.5 | -7.3 | -8.4 | -10.2 | -8.9 | -8 | -7.1 | -7.2 | -9.1 | -8.6 | -8.1 | -7.1 | -8.3 | -9 | -7 | -7.4 | -8.6 | -8 | -8.8 | -10 | -8.9 | -7.6 | -8.1 | -8.4 | -7.2 | -8 | -8.1 | -7.4 | -8.4 | -8.6 | -8.3 | -8.1 | -7.9 | -9.2 | -10.2 | -8.4 | -7.7 | -7.5 | -9.4 | -9.5 | -6.7 | -7.7 | -9.3 | -8.8 | -8.9 | -8 | -8.5 | -7.5 | -9 | -8.3 | -8.9 | -9 | -7.2 | -9 | -7.7 | -8.6 | -8.6 | -6.2 | 0.733276 |
DXRHENRTUPTRLY-UHFFFAOYNA-N
|
O=C(N1CCN(CC1)C2=C(C=CC(=C2)C)C)CCCN3C4=NC=CC=C4N5C(C3=O)=CC=C5
| -9.6 | -10.5 | -10.6 | -11.6 | -11.1 | -10.1 | -6.8 | -8 | -10.5 | -8.4 | -9.8 | -10.5 | -9.3 | -10.1 | -9.3 | -9.1 | -10.8 | -9.2 | -10.1 | -10.2 | -6.5 | -8.3 | -10 | -11.2 | -6.6 | -9.5 | -9.9 | -9 | -9.2 | -9.4 | -9.2 | -8.9 | -9.6 | -10.6 | -8.7 | -10.2 | -8.8 | -9.3 | -9.8 | -12.1 | -9.2 | -8.1 | -10 | -10.7 | -10.4 | -9.6 | -11.3 | -11.2 | -9.4 | -9.6 | -10.1 | -9.9 | -8.9 | -10.3 | -9.2 | -9.7 | -9.5 | -9.6 | 0.47438 |
HZLDKRYPHSJZBD-UHFFFAOYNA-N
|
O=C1C(CCC2=C1C=CC(OC)=C2C)(C)C#N
| -6.9 | -8.7 | -6.3 | -7 | -7.7 | -7.1 | -6.7 | -5.8 | -8.5 | -7.1 | -7.1 | -6.3 | -6.7 | -8.2 | -7.7 | -6.7 | -6.7 | -6.3 | -7.3 | -8.2 | -7.6 | -7.6 | -7.1 | -7.4 | -7.6 | -7.7 | -8.5 | -7.8 | -7.7 | -6.8 | -7.4 | -7.1 | -6.6 | -6.6 | -7.7 | -7.5 | -7.6 | -7.2 | -8.1 | -9.5 | -6.3 | -6.3 | -7.4 | -7.2 | -8 | -6.7 | -7.6 | -6.7 | -7.8 | -6.1 | -7.1 | -7.9 | -6.7 | -7.9 | -7 | -8.3 | -6.1 | -6.8 | 0.743462 |
NBGSLIXLPDACLM-VJRZQAAANA-N
|
O1N=C2CCC/C(=N\OCC(=O)NC3=CC=C(C=C3)C(OC)=O)/C2=N1
| -8.3 | -9.8 | -9.2 | -9.2 | -9.5 | -8.1 | -9.5 | -7.3 | -8.8 | -7.8 | -8.2 | -8.7 | -7.7 | -8.7 | -8.2 | -7.5 | -8.5 | -8.7 | -9.5 | -10.7 | -8 | -8.6 | -8.3 | -8.7 | -8.1 | -7.8 | -9 | -8.3 | -9.3 | -7.8 | -8.8 | -8.1 | -9.5 | -9.8 | -9.7 | -9.1 | -8.8 | -7.6 | -8.9 | -10.4 | -7.2 | -8.2 | -9 | -8.8 | -8.8 | -8.6 | -9.4 | -9.1 | -9 | -8 | -9.1 | -8.4 | -8.2 | -9.1 | -7.3 | -9.8 | -8 | -9.4 | 0.645919 |
BIZKXKSWGKZWSD-UHFFFAOYNA-N
|
FC1=CC=C(CN2C(C(OC=3C(=CC=CC3)C)C2=O)C4=CC(OC)=C(OC)C=C4)C=C1
| -9.7 | -8.7 | -8.2 | -9.9 | -9.3 | -8.1 | -5.7 | -7.8 | -10.3 | -8.6 | -7.4 | -7.3 | -7.5 | -9.4 | -8.3 | -8.6 | -9.4 | -9 | -9.7 | -10.5 | -7.3 | -7.7 | -9 | -9 | -6.3 | -9.2 | -9.7 | -7.4 | -9.1 | -9.1 | -9.1 | -9.1 | -8.9 | -8.5 | -9 | -8.8 | -8.9 | -8.6 | -9.2 | -9.7 | -7.9 | -7.8 | -9.9 | -9.7 | -8.9 | -9.4 | -9.4 | -8.2 | -9.1 | -8.6 | -9.6 | -9.6 | -8.6 | -9 | -8.7 | -6.7 | -8.8 | -7 | 0.519882 |
ADEBDTRLVOHBLD-UHFFFAOYNA-N
|
S(=O)(=O)(NC(C1=CC=CC=C1)C)C2=CC=C(OCC(=O)N3CCOCC3)C=C2
| -9.1 | -9.9 | -9 | -10.7 | -9.7 | -8.6 | -9.2 | -7.7 | -9.4 | -8.4 | -8.2 | -9.4 | -7.6 | -8.7 | -8.8 | -8.1 | -8.8 | -8.3 | -9.4 | -9.7 | -8.1 | -7.8 | -8.7 | -8.9 | -8.6 | -8.4 | -8.8 | -8.6 | -9.3 | -7.5 | -8.6 | -8.3 | -9.1 | -9.8 | -7.9 | -9 | -8.2 | -8.6 | -9.9 | -10.2 | -7.5 | -7.6 | -8.8 | -9.8 | -9.3 | -8.5 | -9.3 | -9.1 | -9.1 | -9.8 | -9.4 | -8.9 | -8.1 | -9 | -8.5 | -9.7 | -8.9 | -9.4 | 0.762645 |
RKUVLNONDAQMDT-AONCVQJMNA-N
|
S(C1=NC(N)=CC(=N1)N)CC(=O)C=2C=CC=CC2
| -7.8 | -8.1 | -8 | -8.2 | -7.7 | -7.1 | -7.8 | -6.3 | -8.4 | -8.1 | -7.4 | -7.8 | -7 | -8.4 | -7.4 | -7.3 | -7.9 | -8.6 | -7.5 | -8.7 | -7.5 | -6.2 | -6.9 | -7.4 | -8.1 | -7.3 | -7.8 | -7.4 | -7.5 | -7.4 | -7.5 | -7.1 | -7.4 | -8.3 | -8.4 | -7.6 | -7.2 | -6.8 | -7.4 | -9.7 | -6.1 | -6.4 | -7.5 | -8 | -7.7 | -7.3 | -8.1 | -7.3 | -7.9 | -8 | -8 | -7.6 | -7 | -7.8 | -6.9 | -8.6 | -7.6 | -7.6 | 0.49248 |
DNUZMQWBVHHYGD-UHFFFAOYNA-N
|
ClC=1C=C(N2C(=O)C=3SC=4C(C3N(C2=O)C)=CC=CC4)C=CC1F
| -8 | -10.8 | -8.4 | -10.1 | -10 | -9.3 | -7.5 | -7.1 | -8.9 | -6.5 | -8.6 | -7.7 | -7.7 | -9.1 | -8.2 | -8.4 | -8.5 | -8.4 | -9.4 | -10.8 | -8.8 | -6.8 | -9.2 | -9.2 | -8.3 | -8.8 | -9.6 | -7.2 | -10.2 | -8.7 | -9.5 | -9.9 | -8 | -9.1 | -7.7 | -9.7 | -8.1 | -7.9 | -9.8 | -8.7 | -7.4 | -7.6 | -10.1 | -9.9 | -9.2 | -9.5 | -9.9 | -8.8 | -9 | -7.9 | -9.3 | -8.8 | -9.2 | -9.9 | -9.6 | -9.9 | -7.8 | -7.1 | 0.519284 |
KOCNNZCICBXQFP-UHFFFAOYNA-N
|
N12N=C(C(=C1N=C(C=C2C)C)C3=CC=CC=C3)C
| -7.7 | -8.4 | -7.3 | -9 | -8.9 | -7.7 | -8.2 | -6.5 | -8.9 | -8.5 | -8 | -7.4 | -7.5 | -8.5 | -7.7 | -7.2 | -7.2 | -7.1 | -7.9 | -8.3 | -8.5 | -7.2 | -8 | -7.8 | -7.5 | -8.3 | -9.4 | -8.5 | -9.3 | -7.7 | -8 | -7.4 | -7.8 | -8.3 | -8.5 | -8.1 | -7.4 | -7.8 | -9.3 | -9.6 | -6.7 | -7.2 | -7.9 | -8.9 | -8.3 | -7.8 | -7.5 | -7.4 | -8.2 | -6.8 | -8.2 | -9.1 | -7.3 | -8.2 | -7.5 | -7.7 | -6.9 | -6.8 | 0.649574 |
WBQVWTADKAWIAB-NMHRWYTENA-N
|
O=C1N(NC(=O)CCC(=O)O)C(=NC2=C1C=CC=C2)C
| -8.2 | -9.2 | -7.4 | -8.1 | -8.1 | -7.8 | -7.8 | -7.4 | -8 | -8.1 | -7.5 | -7.5 | -7.2 | -8.8 | -7.6 | -7.2 | -7.1 | -8.3 | -8.1 | -9 | -8 | -7.4 | -7.1 | -7.9 | -8.1 | -7.5 | -8.3 | -8.1 | -8.1 | -7.7 | -8.2 | -7.3 | -7.6 | -7.9 | -9.4 | -8 | -7.6 | -6.8 | -7.9 | -9.6 | -6.4 | -7.3 | -8.1 | -7.9 | -8.5 | -7.7 | -7.8 | -7.3 | -8.1 | -8.1 | -7.9 | -8 | -7 | -8.1 | -7.6 | -8.7 | -7.7 | -7.6 | 0.852231 |
CBJYZBLTQDBFCE-LILDFLRNNA-N
|
S(=O)(=O)(NCCC1=CC=CC=C1)C2=CC=C(CCC(=O)O)C=C2
| -8.7 | -9.1 | -8.3 | -9.2 | -7.7 | -7.1 | -8.8 | -6.7 | -9 | -7.8 | -7 | -8.1 | -7.3 | -8.6 | -7.8 | -6.9 | -7.3 | -8.5 | -7.1 | -9 | -7.4 | -7.9 | -6.8 | -8.4 | -7.7 | -7.4 | -8.2 | -7.5 | -8.7 | -7.8 | -7.1 | -7.3 | -8.7 | -8.6 | -9.1 | -8.6 | -8.1 | -6.6 | -9 | -9.7 | -5.9 | -7.5 | -8.1 | -8.9 | -8.6 | -8.3 | -9.1 | -8.6 | -8.8 | -8.1 | -8.8 | -8.6 | -7.1 | -8.7 | -7.3 | -10.1 | -6.8 | -8.9 | 0.775781 |
HSJBJVVKYITALH-QWOVJGMINA-N
|
O(C(O)C1=CN(C(O)=C1)C2=CC=C(OC)C=C2)CC(=O)NC3=CC(=CC=C3)C
| -9 | -9.2 | -9 | -10.2 | -9.5 | -8.3 | -8.6 | -7.3 | -9.6 | -8.3 | -8 | -8.9 | -8 | -9.7 | -8.9 | -8.2 | -8.6 | -9.1 | -9.1 | -9.5 | -7 | -7.9 | -8.6 | -9.6 | -9 | -8 | -8.5 | -7.9 | -9.1 | -8 | -8.4 | -7.9 | -9.6 | -9.4 | -9 | -9.3 | -8.7 | -8.3 | -9.4 | -10.8 | -7.1 | -7.3 | -9.4 | -9.2 | -9.5 | -8.6 | -9.6 | -9.1 | -8.7 | -9.2 | -9 | -9 | -7.6 | -9 | -8.5 | -9.9 | -8.2 | -9.8 | 0.546073 |
PBGOCCZWYAXWMH-PKSOQXRJNA-N
|
S(CC1CCCCC1)C2=NC=CC=C2C3=NC=4C(N3)=CC=CC4
| -9.5 | -8 | -8.1 | -9.8 | -9.1 | -7.2 | -8.5 | -7.5 | -10.1 | -9.1 | -8.4 | -8.1 | -7.6 | -9.6 | -8.1 | -8.2 | -8 | -8.8 | -8.9 | -9.4 | -8.3 | -8 | -8.5 | -8.7 | -7.7 | -8.7 | -8.5 | -8.7 | -8.9 | -8.4 | -7.8 | -7.9 | -8.6 | -8.8 | -9.9 | -8.7 | -8.4 | -8.1 | -9.2 | -10.7 | -7 | -8.1 | -9.2 | -10 | -9.3 | -8.4 | -9.3 | -9.1 | -9.1 | -9.1 | -8.9 | -8.8 | -7.2 | -9.3 | -8.3 | -9.4 | -8.7 | -10.4 | 0.66262 |
DGQIVAAUAZNPHM-UHFFFAOYNA-N
|
ClC1=C(C=2N(O)C(=O)C3=C(N2)C=CC=C3)C=CC=C1
| -8.1 | -10.5 | -8 | -9.3 | -9.4 | -8.1 | -7.6 | -6.6 | -8.9 | -8.6 | -8.9 | -8.8 | -7.6 | -9.4 | -8.5 | -7.8 | -7.9 | -7.5 | -8.7 | -9.3 | -8.8 | -6.7 | -7.8 | -8.3 | -8.6 | -8.3 | -8.8 | -8.9 | -8.5 | -7.8 | -8.6 | -8.4 | -9 | -8.2 | -9.7 | -8.5 | -7.2 | -7.2 | -9.5 | -10.5 | -7.1 | -7.1 | -8.7 | -8.8 | -8.7 | -8.6 | -10 | -8.2 | -8.5 | -7.8 | -8.4 | -8.6 | -8.1 | -9.1 | -8.7 | -9 | -7.9 | -8.1 | 0.693079 |
ZBLKPNYMTKPSHR-LQFNOIFHNA-N
|
S1C(N2CCCCC2)=NC3=NC(=CC(=C13)C(O)=O)C4=CC(OC)=C(OC)C=C4
| -8.6 | -9.4 | -7.9 | -9.6 | -8.5 | -8.1 | -5.5 | -7.9 | -8.5 | -6.7 | -9 | -8 | -7.1 | -8.6 | -8.3 | -8.4 | -8.5 | -8.5 | -9.9 | -10.1 | -5.9 | -8 | -8.4 | -8.8 | -6.4 | -8.4 | -10 | -7.5 | -7.8 | -8.9 | -9.3 | -8.4 | -8.9 | -7.8 | -7.8 | -9 | -8.1 | -8.3 | -9.9 | -8.6 | -6.9 | -8 | -9.7 | -9.3 | -9.8 | -9.1 | -9 | -8.4 | -9.6 | -8 | -9.4 | -9.2 | -8.9 | -9.4 | -8.2 | -8.4 | -8.1 | -7.5 | 0.692261 |
ADPLFXGPKNUCGV-MPIMZMORNA-N
|
S(C1=NC=2C(N=C1N3CCCCC3)=CC=CC2)CC(=O)NC=4C=C(C=CC4)C
| -9.8 | -8.8 | -10.2 | -10.7 | -10.6 | -9.3 | -6.1 | -8.1 | -9.3 | -9.3 | -8.6 | -8.6 | -8.3 | -10.6 | -8.3 | -8.9 | -9.7 | -9.4 | -10.6 | -11.5 | -6.9 | -8.4 | -9.2 | -10 | -6.2 | -9 | -9.8 | -9.9 | -10 | -9.5 | -9.4 | -9.2 | -10 | -10 | -7.9 | -10 | -9.6 | -8.8 | -10.6 | -11.9 | -7.5 | -8.3 | -10.6 | -10.5 | -9.8 | -8.5 | -10.4 | -9.7 | -10.5 | -10.5 | -10.5 | -9.6 | -8.7 | -10 | -9 | -8.7 | -9.3 | -8.3 | 0.640152 |
QMYSFTWXPQEQKD-ZBFHGGJFNA-N
|
FC=1C=CC(C(=O)C2=NN[C@H]3[C@@H]2C(=O)N(C3=O)CC4=CC=CC=C4)=CC1
| -10 | -9.1 | -9.1 | -9.7 | -10 | -8.4 | -9.9 | -8.1 | -10.1 | -8.9 | -9.1 | -8 | -7.4 | -9.4 | -8.5 | -8.2 | -9.3 | -7.8 | -9.4 | -10.8 | -9.7 | -8 | -9.1 | -9.2 | -7.1 | -9.1 | -9.3 | -8.5 | -10 | -8.9 | -8.4 | -8.3 | -9.1 | -9.2 | -10.3 | -10 | -8.1 | -8.3 | -8.7 | -8.5 | -6.8 | -8.6 | -9.7 | -10.7 | -9.8 | -9.6 | -10.3 | -9.6 | -10.2 | -10.2 | -9.8 | -7.9 | -8.8 | -8.8 | -8.2 | -10.7 | -9.3 | -8.6 | 0.669158 |
ILCXOINIYYIITR-UHFFFAOYNA-N
|
ClC1=CC=C(CCN2C(OC)=C3C(=C2O)C=CC=C3)C=C1
| -8.3 | -10 | -9 | -9.4 | -9.4 | -8 | -9.8 | -6.7 | -8.3 | -7.9 | -8 | -8.7 | -7.2 | -9.4 | -9 | -7.5 | -8.2 | -7.6 | -8.6 | -9 | -8.5 | -8 | -7.7 | -7.9 | -8.8 | -7.9 | -8.7 | -7.9 | -8.4 | -7.8 | -8 | -7.7 | -7.7 | -8.9 | -9 | -8.4 | -7.3 | -8 | -8.9 | -9.9 | -6.7 | -7.5 | -8.4 | -8.6 | -8.2 | -7.8 | -8.7 | -8 | -8.6 | -7.7 | -8.2 | -8 | -7.7 | -8.3 | -7.8 | -9.4 | -7.4 | -7.6 | 0.781416 |
CJRYNAZXWMNLMX-XBTAAFKLNA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=C(C=CC2)C(=O)NC3=C(C=CC=C3)C(=O)NC
| -8.9 | -9.9 | -8.8 | -10.5 | -10.2 | -8.7 | -9.2 | -8.3 | -10.2 | -8.2 | -8.6 | -8.4 | -7.6 | -9.6 | -8.2 | -8.8 | -9.1 | -8.9 | -9.4 | -10.7 | -8.4 | -8.1 | -8.8 | -9.1 | -6.8 | -8.8 | -8.6 | -8.5 | -9.8 | -8.4 | -8.9 | -8.5 | -9.4 | -9 | -7.8 | -9.5 | -9 | -9.2 | -10.3 | -9.8 | -7.9 | -7.7 | -9.8 | -10.8 | -9.8 | -10 | -9.5 | -10.1 | -10.2 | -9.2 | -10.2 | -9 | -8.4 | -10.5 | -9.1 | -10.1 | -9.4 | -10.2 | 0.804537 |
BQYUQOWIWCKFKK-LELJVTLKNA-N
|
ClC=1C=CC(NC(=O)CCC2=C(N3N=C(N=C3N=C2C)C4=CC(OC)=CC(OC)=C4)C)=CC1
| -9.3 | -10 | -9.1 | -10.2 | -10.7 | -8.9 | -6.5 | -8.1 | -9.6 | -8.1 | -9 | -9.7 | -8.5 | -12 | -8.9 | -9.1 | -9.6 | -9.7 | -9.6 | -11 | -7.5 | -8.3 | -8.6 | -9.8 | -6.1 | -9.3 | -9.6 | -8.5 | -9.5 | -8.2 | -9.4 | -8.5 | -8.6 | -9.3 | -8.2 | -8.8 | -9.1 | -8.6 | -9.5 | -9.6 | -7.7 | -8.5 | -10.3 | -10.2 | -9.6 | -9.2 | -10.8 | -9.9 | -9.4 | -10.1 | -10.3 | -9.4 | -8.6 | -8.9 | -8.9 | -10 | -9.1 | -9.9 | 0.426925 |
TZTWPVHOPZQYGM-UHFFFAOYNA-N
|
S(CC(=O)C=1C=CC(OC)=CC1)C=2OC(=NN2)C=3C=CC(=CC3)C
| -9 | -9.7 | -8.7 | -9.5 | -9.2 | -8.3 | -9.1 | -7.1 | -9.5 | -8 | -7.5 | -8.6 | -7.1 | -9.5 | -8.4 | -8 | -9 | -8.4 | -8.3 | -9.4 | -8 | -7.8 | -8.1 | -8.8 | -7.5 | -8 | -8.8 | -8 | -8.8 | -8 | -8.3 | -7.9 | -9.3 | -9.2 | -9.2 | -8.5 | -8.5 | -7.9 | -9.4 | -9.9 | -7.1 | -7.8 | -8.6 | -9.1 | -9.5 | -8.8 | -9.7 | -9 | -8.2 | -9 | -8 | -8.6 | -8.3 | -8.8 | -7.6 | -9.2 | -8.2 | -9.3 | 0.498513 |
IFSVWXRSOINTSK-UHFFFAOYNA-N
|
OC=1N(C(O)=C2C1CCCC2)C3=CC=C(OC(=O)CC4=CC=CC=C4)C=C3
| -9.1 | -10.8 | -9.6 | -10.8 | -11 | -8.9 | -9.9 | -7.6 | -10.2 | -8.9 | -9 | -9.6 | -7.7 | -8.5 | -8.7 | -9 | -10.1 | -9.3 | -9.5 | -10.2 | -9.4 | -8.6 | -8.2 | -9.3 | -8.3 | -8.6 | -9.1 | -8.9 | -10.2 | -8.5 | -8.5 | -8.6 | -9 | -10.9 | -9 | -9.4 | -9.4 | -8.3 | -9.3 | -10 | -7.9 | -7.9 | -9.8 | -9.3 | -10 | -9.4 | -10.2 | -9.4 | -10 | -8.6 | -9.3 | -8.5 | -8.5 | -9.7 | -8.2 | -10.5 | -8.7 | -9.8 | 0.544436 |
KTUAKUNBOQCCNA-PKSOQXRJNA-N
|
S1C2=C(CCCCC2)C(C(=O)NCCCN3C(CCCC3)CC)=C1
| -8.4 | -8.9 | -8.6 | -8.7 | -9.2 | -8.2 | -9.2 | -7.1 | -8.5 | -7.4 | -7.1 | -7.8 | -7.7 | -8.2 | -7.5 | -6.9 | -7.7 | -6.9 | -7.8 | -9.1 | -7.4 | -6.5 | -8.2 | -8.1 | -6.3 | -7.9 | -7.4 | -8.1 | -8.5 | -7 | -7.9 | -7.7 | -9 | -8.5 | -7.9 | -8.4 | -8.2 | -7.5 | -8.3 | -9.5 | -6.2 | -6.8 | -8.7 | -8.4 | -8.8 | -8.1 | -8.4 | -8.9 | -8.7 | -8.2 | -8.3 | -8 | -6.8 | -8.1 | -7.4 | -9 | -7.8 | -9 | 0.61024 |
HADCWYJHPYPJIS-QWOVJGMINA-N
|
S(=O)(C1=C(C=CC=C1)C(OCC(=O)NC2=CC=3C(C=C2)=CC=CC3)=O)CC
| -9.4 | -10.2 | -9 | -9.9 | -9.8 | -8.7 | -9.7 | -7.6 | -9.7 | -8.4 | -7.9 | -9.3 | -6.9 | -9.6 | -8.5 | -8.1 | -9.3 | -9.2 | -9.9 | -10.9 | -8.5 | -8 | -9.4 | -9.5 | -7.6 | -8.7 | -9 | -8.9 | -9.8 | -7.8 | -9 | -7.9 | -10.4 | -9.9 | -8.3 | -9.8 | -8.7 | -8.1 | -9.4 | -10.6 | -7.4 | -8.2 | -9.9 | -9.7 | -9.4 | -9.9 | -10.7 | -9.7 | -9.3 | -8.3 | -9.5 | -8.7 | -7.9 | -9.2 | -8 | -10 | -8.1 | -10 | 0.660031 |
CILKFIYEBUKDOU-LILDFLRNNA-N
|
S1CC(=O)N(CCNC(=O)COC(=O)C=2OC=3C(C2COC)=CC=CC3)C1=O
| -8 | -8.6 | -8.7 | -9 | -8.8 | -7.8 | -8.3 | -7.1 | -7.9 | -7.1 | -7.2 | -6.8 | -7.3 | -8.9 | -7.2 | -7.5 | -7.7 | -7.8 | -8.7 | -9.8 | -7.7 | -7.1 | -8.3 | -8.9 | -7.3 | -7.9 | -7.9 | -7.4 | -8.8 | -7.4 | -8.6 | -7 | -9.1 | -8.7 | -8.3 | -8.8 | -8 | -7 | -8.6 | -9.7 | -6.5 | -7.1 | -8.1 | -7.9 | -8.3 | -7.9 | -7.9 | -8.4 | -8.7 | -8.2 | -8.4 | -7.9 | -6.9 | -8.2 | -7.1 | -8.9 | -7.4 | -8 | 0.656795 |
CMSWWFMRQPERAA-UHFFFAOYNA-N
|
ClC=1C=C(CON2C=CN=C2)C=CC1Cl
| -6.8 | -7.6 | -7.3 | -6.9 | -7.2 | -6.3 | -7 | -5.6 | -7.4 | -7 | -6.4 | -7.4 | -6.3 | -7.4 | -6.9 | -6 | -6.7 | -6.9 | -6.8 | -7.3 | -6.7 | -6.5 | -6.5 | -6.6 | -6.5 | -6.3 | -7.2 | -6.8 | -6.8 | -6.5 | -6.7 | -6.4 | -6.8 | -7.5 | -7.6 | -6.4 | -6.3 | -6.3 | -6.9 | -8.2 | -5.1 | -5.8 | -6.8 | -6.7 | -7.1 | -5.9 | -7.2 | -6.7 | -6.9 | -6.5 | -6.7 | -6.6 | -6.5 | -7 | -6.3 | -7.9 | -5.8 | -7.2 | 0.828221 |
SQOFVHPBOAQZCT-UHFFFAOYNA-N
|
S(C=1OC(=C(N1)C2=CC=CC=C2)C3=CC=CC=C3)CC(=O)C
| -9 | -7.6 | -8.3 | -8.3 | -8.4 | -8.1 | -6.7 | -7.1 | -9.6 | -8.7 | -8.2 | -7.3 | -7.4 | -9.3 | -7 | -7.1 | -8.2 | -8.5 | -8.7 | -10 | -8.1 | -7.7 | -7.6 | -7.9 | -6.5 | -8.2 | -7.9 | -8.8 | -8.2 | -8.5 | -8 | -7.6 | -8.6 | -8.3 | -9.5 | -8.5 | -7.8 | -7.3 | -9.4 | -10.1 | -6.7 | -7.4 | -9.1 | -8.8 | -8.8 | -8 | -8.2 | -7.8 | -8.5 | -7.8 | -8.4 | -8.3 | -7.2 | -8.7 | -7.9 | -8 | -7.7 | -6.4 | 0.641264 |
YSVMFHHFPYTTLR-HXTKINSTNA-N
|
O=C(NCCC1=CC(OC)=C(OC)C=C1)C2CCN(CC2)CC3=C(OC)C=C(OC)C=C3
| -8.8 | -7.7 | -8.2 | -8.9 | -8.8 | -9 | -6.2 | -7 | -9 | -7.6 | -7.8 | -7.9 | -7 | -8.5 | -6.9 | -7.8 | -8.5 | -7.8 | -8.8 | -8.7 | -7.2 | -6.9 | -7.9 | -9 | -6.1 | -7.9 | -8.5 | -7.5 | -8.6 | -7.5 | -7.6 | -7.4 | -7 | -9 | -8 | -8.8 | -7.2 | -7.8 | -8.2 | -9.7 | -7.4 | -6.9 | -9.2 | -9 | -8.6 | -8.4 | -7.7 | -9.2 | -8.2 | -7.7 | -8.8 | -7.6 | -7.6 | -8.3 | -7.5 | -9.3 | -6.9 | -8.7 | 0.609037 |
VPYFBCIKZIHNPB-LNNLXFCONA-N
|
S(CC(=O)NC=1C=CC(C(C)C)=CC1)C2=NC=CC=C2C(OC=3C=C(N(=O)=O)C=CC3)=O
| -10.2 | -9.6 | -9.6 | -10 | -10.5 | -9.2 | -6.5 | -7.5 | -9.7 | -8.7 | -8.1 | -8.8 | -8.1 | -10.3 | -8.4 | -8.7 | -9.4 | -9.8 | -9.4 | -10.4 | -7.6 | -8.2 | -8.9 | -9.8 | -8 | -8.7 | -8.4 | -9.7 | -9.7 | -8.3 | -8.6 | -8.6 | -9.5 | -10 | -9.1 | -10 | -8.5 | -8.6 | -10.5 | -11 | -7.5 | -8.3 | -10.1 | -10 | -10.8 | -9.6 | -10.8 | -9.7 | -9 | -10.1 | -10 | -9.4 | -7.3 | -9.7 | -8.5 | -10.2 | -9.1 | -9.1 | 0.167396 |
LZXAWPVGIKHXBQ-JDSVHFTHNA-N
|
C1(O[C@H](CN1C2=CC=C(C=C2)N3CCC(CC3)C(O)=O)CNCC=4C=CC(=CC4)C(=N)N)=O
| -8.5 | -9.8 | -9.8 | -10.3 | -10.6 | -7.9 | -6.8 | -7.9 | -10.4 | -8.3 | -8.9 | -9.3 | -7.9 | -10 | -8.9 | -8.1 | -9.4 | -10.2 | -9 | -11.4 | -7 | -8.4 | -8 | -10.7 | -5.9 | -8.4 | -9.1 | -9.5 | -9.5 | -7.8 | -8.9 | -8.1 | -10.1 | -10 | -8.7 | -9.2 | -9.1 | -8.9 | -9.5 | -10.4 | -6.9 | -8 | -9.5 | -10.8 | -9.5 | -9.7 | -10.7 | -10 | -9.8 | -8.7 | -9.5 | -9.4 | -8.6 | -9.7 | -8.5 | -9.5 | -9 | -9.3 | 0.357827 |
SUSNTJNNQCCLSX-YHMJCDSINA-N
|
O(CC(=O)NC=1C(OC)=CC=C(N(=O)=O)C1)C(=O)CCC
| -6.9 | -7.7 | -7.3 | -7.4 | -6.9 | -7.3 | -7.5 | -6.4 | -7.1 | -6.9 | -6.5 | -7.5 | -7.3 | -7.4 | -6.5 | -6.5 | -6.7 | -7.8 | -7.2 | -8 | -7.3 | -6.1 | -6.8 | -6.9 | -7.4 | -6.5 | -7.6 | -6.7 | -7.2 | -7.3 | -6.8 | -6.5 | -7 | -7.5 | -7.9 | -7.3 | -7.1 | -6.7 | -6.8 | -8.2 | -6.1 | -6.8 | -7.4 | -7.4 | -7.4 | -7 | -7.2 | -7.3 | -7.6 | -7.1 | -7.9 | -7.2 | -6.5 | -7.1 | -6.9 | -7.6 | -6.8 | -6.9 | 0.46735 |
QDEAEXNRURDJNT-XNKDMPNBNA-N
|
O1N([C@@H]2[C@@H](CN3[C@@H](C2)C=4NC=5C(C4CC3)=C(C=CC5)C6=CC=7OCOC7C=C6)[C@@H]1C)C
| -10.1 | -9.7 | -8 | -9.1 | -8.8 | -9.9 | -7.2 | -8.7 | -11.1 | -7.5 | -8.8 | -8.8 | -9.1 | -11.6 | -9.5 | -8.6 | -10.8 | -9.1 | -11.6 | -10.5 | -6.8 | -9.7 | -9.6 | -10.6 | -7.1 | -10.7 | -9.2 | -8.9 | -7.3 | -7.9 | -8.9 | -10 | -9.6 | -9.8 | -8.2 | -8.2 | -8.6 | -9 | -9.9 | -8.8 | -9 | -8.8 | -11.9 | -10.8 | -9.4 | -9.5 | -9.8 | -9.8 | -10.7 | -9.4 | -10.3 | -7.6 | -9.2 | -10.1 | -10.2 | -8.1 | -10.2 | -8.5 | 0.645644 |
WQGBIXWVRXFTFM-HXTKINSTNA-N
|
S(=O)(=O)(N1CCOCC1)C=2C=C(NC(=O)CN3CCC(CC3)CC4=CC=CC=C4)C(OC)=CC2
| -9.3 | -9.2 | -9.4 | -9.8 | -10.7 | -9.9 | -5.4 | -8 | -9.4 | -7.6 | -9.1 | -8.9 | -8.1 | -9.5 | -9.4 | -8.8 | -9.8 | -8.6 | -9.9 | -10.1 | -7.1 | -8.3 | -9.3 | -10 | -6.9 | -9.2 | -9.2 | -9.3 | -9.1 | -8.1 | -8.7 | -8.4 | -10.5 | -9.7 | -8.1 | -10 | -9 | -8.8 | -9.2 | -10.5 | -7.4 | -7.7 | -9.9 | -10.5 | -10.4 | -9.1 | -10.2 | -10.2 | -9.9 | -9.3 | -9.4 | -9.2 | -8.7 | -9.6 | -8.9 | -9.7 | -8.7 | -8.9 | 0.615965 |
PVEHXQZUOGFZJL-CHDMXRKVNA-N
|
FC1=CC=C(C[C@H](CCC=C)C(OC[C@@H](NC(=O)[C@@H](CC(=O)N(CC2=CC=CC=C2)CCO)CC=C)CC=3C=4C(NC3)=CC=CC4)=O)C=C1
| -10.2 | -8 | -8.9 | -9.9 | -10.3 | -8.4 | -2.4 | -6.5 | -8.7 | -7.9 | -8.1 | -6.8 | -7.9 | -9.2 | -8.5 | -8.3 | -9 | -8.4 | -9.5 | -10.3 | -5.8 | -7.9 | -8.3 | -10.2 | -3.9 | -8.3 | -7.7 | -8.3 | -8.7 | -7.9 | -8.4 | -8 | -7.8 | -9.1 | -7.7 | -9.3 | -8.9 | -8.1 | -9.1 | -10.4 | -7.3 | -7.2 | -10.6 | -10.3 | -9.3 | -8.6 | -9 | -9.2 | -8.2 | -8.8 | -9.2 | -8.2 | -8.4 | -8.9 | -8.4 | -7.2 | -9 | -7.4 | 0.075648 |
BZOQNVVPERUETJ-UHFFFAOYNA-N
|
OC=1N(C=C(C1)C(O)NCCC2=CC=C(OC)C=C2)C3=CC=C(C=C3)C
| -8.8 | -9.6 | -8.8 | -9.4 | -9.6 | -8.5 | -8.9 | -7 | -9.6 | -7.7 | -7.9 | -8.7 | -6.7 | -9.1 | -9.1 | -7.9 | -9 | -8.4 | -8.6 | -9.4 | -7.8 | -7.3 | -8.3 | -8.9 | -6.7 | -8.1 | -8.9 | -7.4 | -8.8 | -7.7 | -8 | -7.3 | -9.7 | -9.4 | -9.2 | -8 | -8.6 | -8 | -9.1 | -10.2 | -7.2 | -7.3 | -8.3 | -8.7 | -8.4 | -8.5 | -9.8 | -9 | -8.9 | -8.8 | -8.5 | -8.6 | -8.2 | -9.1 | -7.9 | -9.3 | -7.6 | -9.7 | 0.570812 |
FRDGCBAVAJHZEZ-LKHHGCNMNA-N
|
O=C(NCCC=1CCCCC1)CCC(=O)NC2=CC3=C(C=C(N4CCN(CC4)C)N=C3C=C2)C
| -10.4 | -9.8 | -8.9 | -10.5 | -10.6 | -8.1 | -8.2 | -7 | -10 | -8.7 | -9.3 | -9.3 | -7.4 | -10.7 | -8.8 | -8.5 | -9.9 | -10 | -8.5 | -10.9 | -5.8 | -8.4 | -8.9 | -9.3 | -8.9 | -8.8 | -8.4 | -9.4 | -10.7 | -7.3 | -9.1 | -8.5 | -9.9 | -9.8 | -9.4 | -10.7 | -9.3 | -7.8 | -9.3 | -11.3 | -7.8 | -8.4 | -10 | -10.2 | -9.3 | -9.4 | -11 | -10.1 | -10.1 | -8.5 | -9.6 | -8.8 | -8.7 | -9.9 | -8.8 | -8.4 | -8.9 | -9 | 0.578433 |
DIVXVZXROTWKIH-UHFFFAOYNA-N
|
OC(C1=CC=CC=C1)(C(=O)C=2C=CC=CC2)C
| -8.3 | -8.9 | -8.1 | -8.8 | -9 | -7.5 | -7.7 | -6.3 | -8.5 | -8.1 | -7.6 | -8.5 | -7.1 | -7.4 | -7.2 | -6.9 | -7.5 | -7.3 | -7.2 | -8.2 | -7.6 | -6 | -7.1 | -7.5 | -7.7 | -7.6 | -7.8 | -8 | -7.4 | -7.2 | -7.1 | -7.2 | -7.9 | -8.3 | -8.6 | -7.6 | -7 | -7.1 | -8.4 | -9 | -5.9 | -6.7 | -7.6 | -8.1 | -8.1 | -7.6 | -9 | -7.7 | -7.9 | -7.5 | -7.5 | -8.1 | -7.1 | -8.1 | -7.4 | -9 | -6.8 | -8.1 | 0.816987 |
QKHRDYVOPJWMLR-MPIMZMORNA-N
|
ClC=1C=C(OCC=2ON=C(C(=O)NC(CC3=NC=CC=C3C)C)C2)C=NC1
| -9.1 | -9.4 | -8.9 | -9.2 | -9.5 | -8.1 | -9.6 | -7.1 | -9 | -7.7 | -8 | -8.8 | -7.1 | -8.4 | -7.4 | -8.1 | -8.9 | -9 | -9.4 | -9.6 | -6.7 | -7.4 | -8.8 | -8.7 | -8.6 | -8.2 | -8.2 | -8.1 | -8.8 | -8.6 | -7.8 | -8.3 | -9.7 | -9.1 | -8.3 | -8.9 | -8.8 | -7.7 | -8.7 | -10 | -7 | -7.3 | -9 | -8.5 | -8.9 | -8 | -9.2 | -8.8 | -9.2 | -9.5 | -8.9 | -8.6 | -7.4 | -8.6 | -8.2 | -9.7 | -8.3 | -9.6 | 0.669125 |
ZAMWDXPLFFAOEI-QWOVJGMINA-N
|
O(CC(=O)N1CCCC=2C1=CC=CC2)C(=O)CN3NC(=O)C4=C(C3=O)C=CC=C4
| -8.4 | -10.1 | -10.4 | -11.1 | -11.3 | -9.9 | -11 | -7.5 | -10.7 | -7.9 | -9.3 | -9.2 | -9.1 | -10.4 | -9.1 | -9.6 | -9 | -9.4 | -9 | -11.9 | -9.1 | -8 | -9.2 | -10.7 | -5.5 | -9.5 | -9.4 | -9.7 | -10.2 | -8.4 | -9.9 | -8.7 | -10.6 | -9.7 | -9.2 | -10.8 | -9.9 | -9.3 | -10.2 | -12.2 | -7.5 | -8.9 | -8.9 | -10.5 | -10.2 | -10 | -10 | -10.9 | -9.9 | -9.7 | -10.5 | -10.4 | -7.2 | -10.1 | -8.7 | -10.1 | -9.1 | -9.9 | 0.671708 |
UNXQZRKBNFWLDQ-HXTKINSTNA-N
|
O1C2=CC(NC3=NC=4CCN(CC4C=N3)CC5=CC=C(OCC)C=C5)=CC=C2OCC1
| -10.3 | -10.2 | -9.8 | -10.7 | -10.2 | -9.2 | -5.1 | -8 | -9.3 | -9 | -8.7 | -10.3 | -8 | -9.3 | -8.8 | -9.3 | -10.5 | -9.1 | -9.9 | -10.5 | -8 | -7.9 | -9.2 | -10.2 | -7.3 | -9 | -9.2 | -8.2 | -9.8 | -8.9 | -8.7 | -8.6 | -9.2 | -11 | -8.7 | -10.5 | -9.6 | -8.8 | -9.6 | -9.2 | -7.6 | -8.5 | -10.2 | -10.1 | -9 | -9.6 | -10.5 | -10.8 | -9.1 | -8.5 | -10.2 | -9.5 | -8.2 | -9.6 | -8.9 | -9.3 | -8.8 | -9.7 | 0.650041 |
ZYJPUMXJBDHSIF-LUXCBXFANA-N
|
O(C(C)(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O
| -7.7 | -8.2 | -8.2 | -7.4 | -7.8 | -7 | -6.8 | -6 | -7.7 | -7 | -7 | -7 | -5.9 | -7.7 | -7 | -6.6 | -6.6 | -7.4 | -7.3 | -8.2 | -7.5 | -6.5 | -6.7 | -7.2 | -7.2 | -6.8 | -7.2 | -7.3 | -7.2 | -6.7 | -7.1 | -7.1 | -7.2 | -7.5 | -7.9 | -7.5 | -6.7 | -6.3 | -7.4 | -8.9 | -5.6 | -7 | -7.3 | -7.7 | -7.8 | -7.1 | -6.7 | -7.2 | -7.9 | -6.9 | -7.6 | -7.3 | -6.7 | -7.1 | -6.8 | -7.6 | -6.6 | -7 | 0.874758 |
DKJSINWGFCIQOY-XFDRBGHPNA-N
|
S1C(NC(=O)C2=NN3C(=N2)N=CC=C3)=C(C(=C1C(=O)N)C)C(OCCC)=O
| -8.8 | -7.6 | -7.8 | -8.5 | -8.5 | -7.7 | -7.5 | -7.2 | -8.3 | -7.7 | -7.7 | -6.6 | -7.3 | -7.6 | -8 | -7.5 | -8.5 | -8.1 | -9 | -9.2 | -6.4 | -6.8 | -7.7 | -8.6 | -6.1 | -8.6 | -8.1 | -7.3 | -8.1 | -8 | -8 | -7.2 | -7.7 | -8.2 | -8.8 | -8.6 | -7.3 | -7.4 | -8.3 | -8.8 | -6.6 | -7.6 | -8.4 | -8.2 | -8.7 | -8.2 | -8 | -8.3 | -9 | -7.8 | -8.1 | -8.4 | -7.1 | -8.2 | -7.3 | -8.2 | -7.9 | -7.3 | 0.608019 |
KIKXSUICCPMQOQ-HXTKINSTNA-N
|
FC(F)(F)OC1=CC=C(CNC(=O)C2N(C3C(C2)CN4C3=NC=5C4=CC=CC5)C)C=C1
| -9.3 | -8.8 | -10.2 | -10.1 | -10.2 | -10.4 | -6.2 | -8.3 | -10 | -7.9 | -9.8 | -8.6 | -8.1 | -10.3 | -9.5 | -9.3 | -11.3 | -10.6 | -10.5 | -10.6 | -8.2 | -9.8 | -9.3 | -9.6 | -8.3 | -9.3 | -10.1 | -8.9 | -9.3 | -8.4 | -9.3 | -8.5 | -9.9 | -10.2 | -8.3 | -9.1 | -9.3 | -9.7 | -9.7 | -10.1 | -8.3 | -8.7 | -10.8 | -10.2 | -9.6 | -9.5 | -11.3 | -11.2 | -9.5 | -9.5 | -10.2 | -9.5 | -8.5 | -9.4 | -8.9 | -10.3 | -9.6 | -10.5 | 0.686997 |
QNTGGWPCCZYDFR-BDGWVKIONA-N
|
O(C1=C(OC)C=C(C(NC(=O)C)NC(=O)C)C=C1)CC2=CC=CC=C2
| -9.4 | -9.1 | -8.7 | -8.9 | -8.8 | -8.3 | -9.1 | -7.1 | -8.9 | -7.1 | -8.1 | -8.8 | -6.6 | -8.5 | -8.4 | -7.5 | -7.9 | -8.9 | -8.7 | -9.4 | -8.3 | -7.9 | -8.2 | -8.6 | -7.7 | -8.3 | -8.4 | -7.1 | -9.2 | -7.9 | -8.2 | -7.6 | -8.1 | -8.6 | -8.3 | -8.4 | -7.8 | -7.7 | -8.4 | -9.6 | -7 | -7.3 | -8.5 | -8.9 | -8.6 | -8.4 | -9.3 | -8.2 | -8.6 | -8.4 | -8.6 | -8 | -7.7 | -8.4 | -7.7 | -9.6 | -8.1 | -8.4 | 0.758316 |
DWPVTFJKTGBFRK-UHFFFAOYNA-N
|
ClC1=CC(S(=O)(=O)N2N=NC=3C2=CC=CC3)=C(OCC)C=C1
| -7.5 | -9 | -7.8 | -8.1 | -8.4 | -7.8 | -7.4 | -6.9 | -9.2 | -8.1 | -8.2 | -7.3 | -7.7 | -8.4 | -7.2 | -7.3 | -7.7 | -6.9 | -7.8 | -9 | -8.7 | -6.4 | -7.5 | -7.9 | -7.3 | -8.4 | -8 | -8.1 | -8 | -7.2 | -7.8 | -7.8 | -7.3 | -8 | -9.2 | -8.7 | -8 | -6.8 | -9 | -9.9 | -7.2 | -7.7 | -8.2 | -8.4 | -8.5 | -8.1 | -8.5 | -7.3 | -8 | -7.8 | -8.2 | -8.3 | -7.3 | -8.2 | -7.6 | -8.7 | -7.8 | -7.8 | 0.731436 |
GZKYOKRGPTXXIJ-YAQRNVERNA-N
|
ClC=1C=CC(C(=O)NN=C2CCCC2)=CC1
| -8.1 | -8.6 | -8 | -8.1 | -8.1 | -7.3 | -8.5 | -6.3 | -8.3 | -7.6 | -7.2 | -8.3 | -6.9 | -8.2 | -8 | -7.1 | -7.7 | -7.5 | -7.4 | -8.2 | -7.7 | -7.4 | -6.9 | -7 | -7.7 | -7.6 | -7.8 | -7.8 | -7.5 | -7.2 | -7.2 | -7.4 | -7.6 | -8.2 | -8.5 | -7.8 | -7.6 | -6.9 | -7.9 | -8.6 | -6 | -6.9 | -7.7 | -7.6 | -8.1 | -7.2 | -8.9 | -7.6 | -7.9 | -7.1 | -8 | -7.6 | -7 | -8.2 | -7 | -8.3 | -7.2 | -8.2 | 0.7884 |
SFJOYBYSPNCEKG-UHFFFAOYNA-N
|
O=C1N(C(=O)N(C2=C3N(C(=C21)C4=CC=CC=C4)C=5C(N=C3C6=CC(=CC=C6)C)=CC=CC5)C)C
| -8.9 | -10.3 | -9.6 | -11.5 | -7.7 | -8.9 | -6.3 | -8.9 | -8.9 | -7.5 | -7.5 | -8.4 | -9 | -9.2 | -7.6 | -8.7 | -9.5 | -8.6 | -9.8 | -11.7 | -6.3 | -8.2 | -9.3 | -11.7 | -6.9 | -8.6 | -8.1 | -8.2 | -6.4 | -11.3 | -9.5 | -8.4 | -8.7 | -9.7 | -7.4 | -7.6 | -10.1 | -9.8 | -7.2 | -9.2 | -9.1 | -7.9 | -9.9 | -11.2 | -7.3 | -9.9 | -11.2 | -8.5 | -10.5 | -9.5 | -8.7 | -8.8 | -8.2 | -10.9 | -9.1 | -6.3 | -9.2 | -7.5 | 0.388036 |
QUXNNXZZXGGGPV-UHFFFAOYNA-N
|
O=C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)C3=CC(=C(C=C3)C)C
| -9.6 | -9.3 | -9.1 | -9.3 | -9.7 | -8 | -8.8 | -7.9 | -9.4 | -7.8 | -9.5 | -8.9 | -8.1 | -9.9 | -10 | -8.2 | -8.5 | -8 | -9.3 | -10 | -9.4 | -7.7 | -7.9 | -8.6 | -7.4 | -8.5 | -10.2 | -8 | -9.3 | -7.7 | -8.8 | -8.6 | -8.5 | -9 | -9.1 | -8.4 | -8.1 | -8.1 | -9.8 | -8.6 | -7.4 | -7.4 | -9.9 | -9.1 | -9 | -7.5 | -9 | -9 | -8.7 | -8.1 | -8.8 | -8.6 | -8.3 | -9.2 | -8.7 | -11.1 | -7.7 | -7 | 0.677728 |
NSBRTZWGPKKXMR-VWLVSYDUNA-N
|
O=C1NC[C@@H](N2C1=C(N=C2)C(=O)NC3=CC(=CC=C3)C)C
| -8.4 | -10.2 | -8.5 | -8.5 | -9.1 | -8.8 | -9.6 | -7.7 | -8.5 | -7.7 | -8.2 | -8.6 | -7.8 | -8.6 | -8.8 | -7.8 | -8.3 | -9.3 | -8.8 | -10.1 | -8.9 | -7.2 | -8.4 | -8.6 | -8.5 | -8 | -9.3 | -7.6 | -9.3 | -8.5 | -8.5 | -8.5 | -8.7 | -9.5 | -9 | -8.1 | -7.8 | -7.7 | -8.3 | -9.8 | -7.4 | -8.2 | -8.6 | -8.6 | -9.2 | -8.9 | -9.3 | -9 | -9.1 | -8.6 | -8.8 | -8.6 | -8.3 | -8.7 | -8.1 | -9.7 | -8 | -8.9 | 0.88175 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.