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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NHDXTFOWBOBDJA-LNNLXFCONA-N
|
S1C2=C(N=C1SCCOC3=CC=C(C=C3)C)C=CC(NC(=O)C4=CC=5OCOC5C=C4)=C2
| -9.2 | -10.7 | -9.1 | -10.8 | -11.1 | -9.1 | -6.5 | -7.4 | -8.5 | -8.4 | -8 | -10.2 | -7 | -9.6 | -9.6 | -8.9 | -9.5 | -9.7 | -9.1 | -9.3 | -6.9 | -8.7 | -10.1 | -9.5 | -6.9 | -8.8 | -9.4 | -8.2 | -10.5 | -9 | -8.9 | -8.7 | -9.7 | -10.8 | -8.2 | -10.4 | -9 | -8.3 | -8.5 | -9.8 | -6.7 | -7.6 | -9.4 | -9.5 | -8.8 | -9.7 | -10.7 | -10.2 | -9 | -9.4 | -9.6 | -8.6 | -8.5 | -9.7 | -9 | -9.8 | -9 | -10.3 | 0.277133 |
KBNLOBOCCFTOIJ-YAQRNVERNA-N
|
S(C=1N(N=NN1)C2CCCCC2)CC(=O)NCC=3OC=CC3
| -7.6 | -8 | -8.3 | -8.1 | -8.3 | -7.5 | -7.9 | -7 | -7.9 | -7.2 | -7.3 | -7.6 | -6.5 | -7.6 | -7.2 | -7.6 | -7.8 | -8.5 | -7.9 | -9.1 | -8 | -6.8 | -7.5 | -7.8 | -8 | -7.6 | -7.7 | -7.7 | -7.8 | -7.5 | -7.4 | -7.2 | -7.8 | -7.7 | -8.2 | -7.4 | -8.1 | -7.3 | -8 | -8.8 | -6.2 | -7.4 | -7.7 | -8.2 | -8.1 | -8 | -8.2 | -7.8 | -8.1 | -7.8 | -8.1 | -8.5 | -7.4 | -8.2 | -7.1 | -8.6 | -7.5 | -8.2 | 0.820784 |
QMPBMBOJJUYGTF-PKSOQXRJNA-N
|
S(C1=C(NC(=O)C2=C(C=CC=C2)C)C=CC=C1)C3=CC=CC=C3
| -9.8 | -8.2 | -7.5 | -9.1 | -9.6 | -8 | -5.8 | -7.1 | -10 | -9.4 | -9.2 | -7.3 | -7.6 | -10 | -7.4 | -7.6 | -8.4 | -8.7 | -9 | -9.9 | -9 | -7.4 | -8.1 | -8.6 | -6.2 | -8.3 | -8.1 | -9.2 | -9.5 | -8.1 | -8.5 | -8.8 | -8.9 | -8.3 | -10.2 | -8.6 | -8.7 | -8.1 | -9.9 | -10.8 | -7.1 | -7.7 | -9.3 | -10.1 | -9.2 | -8.9 | -8.7 | -7.7 | -8.7 | -8.6 | -8.8 | -8.4 | -7.7 | -9.1 | -9.1 | -8.8 | -8.6 | -8 | 0.697466 |
AKVAIQNZXRXARZ-QWOVJGMINA-N
|
O=C(NC=1N=C(C=CC1)C)C2CCN(CC2)C(=O)C3=C(C=CC=C3)C
| -9.3 | -8.9 | -10.1 | -9.2 | -9.8 | -9.3 | -10 | -7.8 | -8.9 | -9.4 | -9.7 | -8 | -8 | -9.9 | -7.8 | -8.6 | -9.2 | -8.5 | -10.4 | -11 | -7.4 | -8 | -9.6 | -9.6 | -6.6 | -9.6 | -9.1 | -8 | -9.2 | -7.8 | -8.5 | -9.3 | -9.9 | -9.4 | -8.6 | -9 | -10 | -8.2 | -8.9 | -10 | -7.8 | -7.7 | -10.2 | -10.2 | -10.1 | -8.9 | -9.4 | -10 | -10.5 | -8.3 | -10.1 | -8.6 | -9.7 | -8.5 | -8.5 | -11.3 | -8.5 | -11.3 | 0.935457 |
RQPYOCLYNKQFLM-HVXXBKQBNA-N
|
S1C=C(N=C1N)C2(OC(=O)C3(C2)CC(OC3=O)COCC(C)C)C
| -7.8 | -7.6 | -8 | -7.8 | -8.2 | -6.9 | -6.5 | -6.5 | -8.6 | -7 | -7 | -6.5 | -6.7 | -8.2 | -7.3 | -7.7 | -7.5 | -7.7 | -8.2 | -8.9 | -7.5 | -6.5 | -7.8 | -8.3 | -6.3 | -7.8 | -8.1 | -7.3 | -8.2 | -8.1 | -7.6 | -7.3 | -7.5 | -7.5 | -7.6 | -7.9 | -6.7 | -6.8 | -8.2 | -8.8 | -6.4 | -7.1 | -8.1 | -9.1 | -8.4 | -7.6 | -8.2 | -8.1 | -7.6 | -8 | -8.9 | -7 | -7.8 | -7.8 | -7 | -8.2 | -7.8 | -7.5 | 0.636 |
HUDHPOXZMUHYAB-VCCLUDJHNA-N
|
O([C@H]1C[C@](O)(CC=2C1=C(O)C3=C(C2O)C(=O)C=4C(C3=O)=C(OC)C=CC4)/C(=N\O)/C)[C@@H]5O[C@H]([C@H](O)[C@@H](N)C5)C
| -9 | -9.3 | -8.9 | -10.6 | -9.6 | -9.3 | -5.9 | -8.9 | -10.2 | -7.5 | -9.1 | -8.7 | -8.3 | -8.3 | -8.7 | -8.8 | -7.8 | -8.7 | -10.8 | -11.1 | -6.3 | -7.8 | -9.4 | -11.2 | -7.3 | -9.1 | -9.7 | -7.7 | -5.7 | -8.9 | -11.2 | -9.1 | -7.3 | -8.4 | -8.5 | -7.4 | -9.1 | -10.2 | -10.1 | -9.2 | -8.5 | -7.7 | -8 | -10.1 | -7.8 | -10.9 | -9.3 | -8.6 | -10.9 | -7.8 | -8.7 | -8.9 | -8.3 | -9.9 | -9.3 | -6.8 | -8.5 | -7.9 | 0.120019 |
USFOMBZENAQSQM-UHFFFAOYNA-N
|
S1C(=NC(=C1C(=O)C)C)C=2C(F)=CC(F)=CC2
| -7 | -8.6 | -7.8 | -7.7 | -8.2 | -7.5 | -7.4 | -6.2 | -8.2 | -7.7 | -7.2 | -8.5 | -6.5 | -8.2 | -7.6 | -6.9 | -7.5 | -7.5 | -7.7 | -8.4 | -8 | -7.2 | -7 | -7.2 | -8 | -7.2 | -8 | -7.8 | -7.5 | -6.6 | -7.3 | -7 | -8.2 | -8.1 | -8.4 | -6.9 | -7.1 | -6.8 | -7.7 | -9.5 | -6.2 | -6.7 | -7.6 | -7.7 | -7.8 | -7 | -8.8 | -7.4 | -7.2 | -6.9 | -7.5 | -8.2 | -7.4 | -7.8 | -7.1 | -8.3 | -6.7 | -7.8 | 0.765299 |
COZBDTDGVBIMTO-UHFFFAOYNA-N
|
S(C1=C2C(N(C(=O)N(C2=O)C)C)=NC=C1C)CC(=O)N(C3=CC=CC=C3)C
| -7.8 | -7.7 | -8.7 | -8.2 | -9.3 | -8.5 | -9.3 | -7.3 | -8.8 | -6.5 | -7.9 | -7.7 | -7.3 | -10.2 | -8.3 | -7.9 | -8.3 | -8.6 | -9.6 | -9.7 | -6.4 | -6.9 | -8.3 | -9.3 | -5.9 | -8.1 | -8.8 | -7.6 | -9.6 | -8 | -8.3 | -8.1 | -7.7 | -8.7 | -8.4 | -7.7 | -7.6 | -7.5 | -8.3 | -10.2 | -7.1 | -6.6 | -9.2 | -9.8 | -8.5 | -9.2 | -9.1 | -8.5 | -9.8 | -8.1 | -8.7 | -8.1 | -8.4 | -8.5 | -7.9 | -7.9 | -8.3 | -6.7 | 0.640053 |
FIYNZQYMGOBOGI-UHFFFAOYNA-N
|
N12C=3C(N=C1C=CC=C2)=CC(=CC3)C#N
| -6.8 | -8.1 | -7.7 | -8.2 | -7.3 | -7.4 | -7.8 | -5.9 | -7.3 | -7.3 | -7 | -7.4 | -6.8 | -7.7 | -8 | -6.7 | -6.9 | -6.9 | -7.6 | -7.8 | -7.4 | -7.1 | -6.9 | -7 | -7.4 | -7.3 | -8.1 | -7.3 | -7.1 | -6.4 | -7.5 | -6.5 | -7.4 | -8.5 | -8.3 | -7.4 | -6.7 | -6.6 | -7.3 | -8.8 | -5.7 | -6.6 | -7.2 | -7.2 | -7.4 | -6.4 | -7.8 | -6.9 | -6.7 | -7.4 | -7.5 | -7.7 | -6.4 | -7.6 | -6.5 | -7.6 | -6.8 | -6.8 | 0.549544 |
AXPCNBLIEMWMMG-WXRBYKJCNA-N
|
N1(CCN(CC1)C)C2=NC=NC=3N=CNC23
| -6.3 | -7 | -6.6 | -6.4 | -6.6 | -6.8 | -5.2 | -6 | -7 | -6.5 | -6.7 | -5.9 | -6.5 | -5.9 | -5.2 | -6.2 | -6.6 | -5.5 | -6.6 | -7.4 | -7 | -5.6 | -6.5 | -6.7 | -7 | -6.5 | -6.7 | -6.8 | -6.8 | -6.3 | -6.6 | -6.2 | -6.4 | -6.6 | -6.6 | -7 | -5.3 | -6.2 | -6.4 | -7.2 | -5.7 | -6.9 | -6.8 | -6.6 | -6.9 | -6.9 | -6.2 | -6.5 | -7.1 | -6.7 | -7.2 | -7 | -6.2 | -6.4 | -6.2 | -7.5 | -6.8 | -6.6 | 0.735542 |
CRULJLNEEKZLNG-UHFFFAOYNA-N
|
FC=1C(CNC2C3CCN(C2)CC3)=CC=CC1
| -7.7 | -8.2 | -8.4 | -7.6 | -7.9 | -7.3 | -7.7 | -5.8 | -7.7 | -7.5 | -7.4 | -8 | -6.6 | -7.9 | -6.8 | -6.8 | -7 | -7.7 | -7.3 | -8.2 | -7.8 | -7.2 | -7 | -7.1 | -7.9 | -7.2 | -7.9 | -7.4 | -7.4 | -6.7 | -7.4 | -7 | -6.9 | -8.1 | -7.6 | -7.6 | -6.8 | -6.6 | -7.8 | -8.9 | -6.2 | -6.6 | -7.4 | -8.1 | -7.9 | -7 | -7.6 | -7.3 | -7.2 | -7.1 | -7.4 | -7.5 | -7.6 | -7.7 | -7 | -8.2 | -6.8 | -7 | 0.860365 |
TWEUYMSOLPEXBO-LNNLXFCONA-N
|
O(CC(=O)C=1C=2C(C=CC1)=CC=CC2)C(=O)CCC3=NC=4C(NC3=O)=CC=CC4
| -10.5 | -10.5 | -10.3 | -10.9 | -10.9 | -9 | -11.2 | -8.1 | -10.2 | -8.3 | -9 | -10 | -7.8 | -10.5 | -9.3 | -8.7 | -8.4 | -9.5 | -10.5 | -10.7 | -9.6 | -8.8 | -8.9 | -10.2 | -9.3 | -9.4 | -9.3 | -10 | -9.9 | -8.4 | -9.8 | -8.6 | -10.8 | -9.8 | -9.7 | -10 | -9.9 | -8.6 | -10.5 | -12.5 | -7.9 | -8.7 | -10.3 | -9.3 | -10.8 | -9.2 | -10.3 | -9.9 | -9.7 | -10.3 | -9.6 | -10 | -7.7 | -9.8 | -8.7 | -10.5 | -8.9 | -10 | 0.405034 |
PALSOUFAWZSLMO-UHFFFAOYNA-N
|
O=C(N1CCN(CC1)C(=O)C=2OC=CC2)C3=CN4C(N(CC=5N(C=CN5)C)C)=C(N=C4C=C3)CC
| -7.9 | -9 | -8.5 | -10.3 | -9.4 | -7.8 | -5.2 | -8.3 | -9.7 | -6 | -8.2 | -7.6 | -7.5 | -9.2 | -8.5 | -9.1 | -9.5 | -8.2 | -9.4 | -10.1 | -6.1 | -7.1 | -8.4 | -9.7 | -7.1 | -9.4 | -8.5 | -8.7 | -10.1 | -9 | -9.3 | -8.5 | -9.4 | -7.4 | -7.7 | -10.4 | -8.3 | -8.5 | -9 | -7.8 | -7.8 | -7 | -8.9 | -10 | -8.2 | -9 | -9 | -9.4 | -8.8 | -8 | -9.6 | -7.9 | -8.1 | -9.1 | -8.8 | -7.9 | -8.5 | -7.1 | 0.425471 |
JWPLAJSNWQDTRN-LNNLXFCONA-N
|
ClC1=CC=2N(CC(=O)NC(C3=CC=CC=C3)C)C(=O)C=4C(OC2C=C1)=NC=CC4
| -9.6 | -8.6 | -9.8 | -10 | -10.3 | -9.5 | -6.2 | -8.2 | -10.3 | -9.3 | -9.4 | -8.1 | -8.1 | -9.6 | -8.5 | -8.8 | -10.1 | -8.2 | -10.3 | -10.4 | -7.9 | -7.6 | -9 | -9.7 | -7 | -9.7 | -8.9 | -8.7 | -8.6 | -9.7 | -10.3 | -9.1 | -9.1 | -9.1 | -7.6 | -9.6 | -9.3 | -8.4 | -9.2 | -10.1 | -7.3 | -7.9 | -10.1 | -10.5 | -9.9 | -9.1 | -9.4 | -9.4 | -9.7 | -8.6 | -10.4 | -10.3 | -9.1 | -10 | -8.8 | -10 | -9.4 | -8.1 | 0.69687 |
DHZDFDBSJGXASE-LNNLXFCONA-N
|
ClC1=CC=C(CNC(=O)C2C3C4(OC2C=C4)CN(C3=O)CC5=CC=CC=C5)C=C1
| -10.2 | -10.6 | -9.6 | -10.8 | -10.7 | -9.6 | -6.2 | -8.2 | -10.3 | -7.5 | -8.7 | -9 | -8.2 | -9.6 | -8.6 | -9.2 | -10.5 | -10 | -10.2 | -10.8 | -7.3 | -8 | -9.1 | -9.7 | -6.9 | -9 | -10.3 | -8.4 | -10.3 | -8.6 | -8.8 | -8.3 | -9 | -10.2 | -8.1 | -9.2 | -8.9 | -8.9 | -9.3 | -9.8 | -7.9 | -8 | -10.3 | -10.9 | -10.2 | -9.5 | -9.8 | -9.8 | -9.9 | -10.2 | -10 | -8.9 | -9.7 | -9.6 | -8.8 | -10.5 | -9.4 | -10.6 | 0.77372 |
KXQUCGNMIIJFLD-NAGVHKISNA-O
|
S(O)(=O)(=O)CCC[N+]=1C=2C(C(=CC1)C)=CC=C(C2)C
| -7.8 | -7.2 | -7.8 | -8.6 | -8.3 | -7.7 | -7.9 | -6.9 | -8.1 | -7.3 | -8.1 | -6.6 | -6.8 | -9.1 | -6.6 | -6.8 | -7 | -7.2 | -7.8 | -9 | -7.9 | -7.2 | -7.4 | -8 | -7.7 | -7.5 | -8.3 | -7.5 | -7.7 | -8.2 | -8.3 | -7.2 | -7.3 | -7.4 | -9 | -7.6 | -7.5 | -7.3 | -8.4 | -9.7 | -6.8 | -7 | -8.1 | -7.7 | -7.6 | -7.2 | -7.3 | -7.3 | -7.8 | -7 | -7.7 | -8.2 | -6.6 | -8.1 | -7.1 | -9.3 | -7.4 | -7.1 | 0.688338 |
RGALGGLVAVAWTL-UHFFFAOYNA-N
|
S1C(CN=C1N2CCN(CC2)C=3SC(CN3)(C)C)(C)C
| -6.8 | -7.4 | -7.8 | -7.4 | -7.6 | -6.5 | -7.4 | -6.2 | -6.7 | -6.4 | -6.9 | -6.6 | -6.2 | -6.5 | -5.9 | -7.3 | -7.8 | -6.8 | -7 | -8.4 | -6 | -5.6 | -6.9 | -7.2 | -5.7 | -7.6 | -7.1 | -5.9 | -7 | -6.1 | -6.3 | -6.3 | -6.6 | -8.1 | -6.3 | -7.4 | -6.4 | -6.5 | -7.3 | -6.8 | -6 | -6.4 | -6.7 | -7.6 | -6.9 | -6.5 | -6.9 | -7.2 | -7.7 | -6 | -8.1 | -7.2 | -6.2 | -6.5 | -6.6 | -6.9 | -6.9 | -6.7 | 0.687051 |
ITKWFFCLYDNUES-UHFFFAOYNA-N
|
O=C1N(C(=O)N(C=2N=C3N(CC(CN3CC4=CC=CC=C4)C)C21)C)C
| -8.6 | -8.5 | -8.7 | -9.2 | -8.8 | -8.1 | -7.7 | -7.7 | -9.1 | -7.1 | -8.3 | -8 | -7.3 | -8.9 | -7.1 | -7.9 | -9 | -9 | -10.1 | -9.7 | -7.2 | -7.4 | -8.4 | -9.6 | -7.1 | -9 | -8.7 | -7.2 | -8.5 | -9.5 | -9 | -8.8 | -7.9 | -9.2 | -7.9 | -9.3 | -8.4 | -8.5 | -9.6 | -9 | -7.7 | -7.2 | -9.8 | -9.2 | -7.9 | -8.1 | -8.8 | -8.3 | -9.9 | -8.1 | -9.1 | -9.3 | -8.8 | -9.2 | -8.5 | -7.8 | -7.8 | -7.1 | 0.701031 |
CBQQSSIKINIQJI-UHFFFAOYNA-N
|
C1(=C(C=C2C(=C1)CCN=C2C3=CC=CC(=C3F)Cl)Cl)OC
| -8.6 | -8.1 | -7.3 | -8.8 | -8.3 | -8.3 | -8 | -6.9 | -9.6 | -8.2 | -8.8 | -7.5 | -7.4 | -9.5 | -8 | -8.2 | -7.7 | -7.7 | -8.5 | -9.5 | -8.6 | -7 | -7.7 | -8.2 | -7.1 | -7.8 | -9.9 | -8.6 | -8.5 | -7.9 | -8.4 | -7.9 | -7.8 | -8.4 | -9.3 | -8.6 | -7.8 | -8.1 | -9.4 | -10.4 | -7.1 | -7.1 | -8.3 | -9 | -8.6 | -7.3 | -8.3 | -7.8 | -9.4 | -6.9 | -8.4 | -8.5 | -8.4 | -8.3 | -8.1 | -9.8 | -7.5 | -6.9 | 0.794953 |
HVGGNANEAHMIQV-XCXMHTFKNA-N
|
C=1N=CN(C2=CC=CC=C2)C1CCC[C@H](N)C(=O)O
| -7.6 | -8.1 | -7.4 | -7.8 | -7.6 | -7.1 | -8.1 | -6.6 | -7.6 | -7.1 | -7.4 | -7.4 | -6.5 | -7.5 | -7.6 | -6.9 | -7.4 | -7.6 | -7.4 | -8 | -7.3 | -6.5 | -6.6 | -7.2 | -7 | -6.8 | -7.4 | -7.3 | -7.2 | -7.3 | -7 | -6.2 | -7.4 | -7.2 | -8.1 | -7.2 | -6.7 | -6.6 | -7.7 | -8.6 | -5.9 | -6.7 | -7 | -7.3 | -7.5 | -7.4 | -7.4 | -7.4 | -7.5 | -7.1 | -7.5 | -7.4 | -7.4 | -7.6 | -6.5 | -8.2 | -6.5 | -7.5 | 0.825374 |
HDYKDBOCZYSSPJ-UHFFFAOYNA-N
|
O1CCN(CC2=C3OC(=O)C(=C(C3=CC=C2O)C)C4=CC=CC=C4)CC1
| -7.7 | -9.8 | -7.7 | -9 | -9.1 | -9.4 | -6.1 | -7.7 | -10.1 | -7.9 | -7.6 | -7.2 | -7.4 | -9.7 | -7.2 | -8.8 | -8.5 | -9.7 | -9.3 | -10.2 | -8.4 | -7.9 | -9.1 | -8.7 | -6.3 | -8.9 | -9.4 | -7.6 | -10 | -8.5 | -10.1 | -8.2 | -8.4 | -7.7 | -7.3 | -8.4 | -7.7 | -8.3 | -10.3 | -11.1 | -7.4 | -7.2 | -9.9 | -9.6 | -9.6 | -8.2 | -8.7 | -8.9 | -9.4 | -8.1 | -8.9 | -9.7 | -8.8 | -9.6 | -8.8 | -9.3 | -8 | -8 | 0.733719 |
ORYFEWKXGZHWTQ-GBLWXAKVNA-N
|
O(C1=C(OC(=O)C=2C=CC=CC2)C=CC(=C1)/C=N/NC(=O)CNC3=CC=C(C=C3)C)CC
| -10 | -9.8 | -8.7 | -10.1 | -9.5 | -8.9 | -7.6 | -7.8 | -9.2 | -8.8 | -8.6 | -8.2 | -7.5 | -10.6 | -8.7 | -8.7 | -10 | -9.5 | -9.1 | -10.3 | -6.8 | -8.2 | -9.3 | -9.3 | -8.4 | -8.4 | -9.6 | -8.5 | -9.3 | -8 | -8.1 | -8.5 | -8.9 | -9.9 | -9.2 | -9.7 | -8.6 | -8 | -9.3 | -10.8 | -7.8 | -7.9 | -9.6 | -9.9 | -10.2 | -9.6 | -10.5 | -9 | -9.5 | -9.6 | -8.9 | -9.1 | -8 | -9.1 | -9.6 | -9.4 | -8.5 | -9.9 | 0.229694 |
ZLZDHLRLAYLGIK-PKSOQXRJNA-N
|
S(=O)(=O)(N1CCN(CC1)CC(=O)NCCC2=CC=CC=C2)C3=CC=CC=C3
| -9.3 | -8.6 | -8.8 | -10.1 | -9.9 | -9 | -9.8 | -7.2 | -9.4 | -7.8 | -8.1 | -8.4 | -8.1 | -9.1 | -7.9 | -7.4 | -8.2 | -9 | -9.3 | -9.9 | -7.9 | -7.6 | -8.7 | -8.8 | -7.8 | -8.2 | -7.6 | -8.3 | -9.4 | -7.6 | -8.1 | -7.9 | -9.4 | -9.4 | -8.2 | -8.9 | -8.2 | -7.8 | -8.8 | -10.2 | -6.8 | -7.4 | -9.5 | -8.7 | -8.8 | -8.9 | -9.3 | -8.9 | -9.1 | -9 | -8.8 | -8.9 | -8.1 | -9.6 | -7.8 | -10.1 | -8.6 | -9.5 | 0.778722 |
SRSVBCXICYIZOM-GPQMBLKYNA-N
|
S(=O)(=O)(NC(C1=CC=CC=C1)C(=O)NCCC)C=2C3=NSN=C3C=CC2
| -8 | -8.1 | -7.7 | -8 | -8.2 | -8 | -7.1 | -6.8 | -9.2 | -8.1 | -8.4 | -7.3 | -7.4 | -9.4 | -6.7 | -7.8 | -8.3 | -8.6 | -8.8 | -10.2 | -8.4 | -7.4 | -7.6 | -7.9 | -7 | -8.2 | -8.1 | -7.8 | -8.2 | -8.4 | -8.2 | -7.9 | -8.2 | -7.5 | -8.8 | -8.9 | -8.4 | -7.6 | -9 | -10.1 | -6.9 | -7.4 | -9.1 | -8.8 | -9 | -8.4 | -8.5 | -7.4 | -8.5 | -7.6 | -8.7 | -8.7 | -7.5 | -8.4 | -7.9 | -9.3 | -7.4 | -6.7 | 0.644235 |
TVYYDNVASGFAOE-MTTPVDACNA-N
|
OC1=NC2=C(C=C1CN(CC=3C(OC)=CC=CC3)C(=O)NC4=C(OC)C=CC=C4)C=C(C=C2)CC
| -9.4 | -8.3 | -9.3 | -9.8 | -10.5 | -8.8 | -6.1 | -8.1 | -9.9 | -6.8 | -8.2 | -8.5 | -7.4 | -10.2 | -8.4 | -9 | -9.6 | -8.9 | -10.7 | -10.9 | -6.6 | -7.7 | -8.9 | -9.5 | -5.4 | -9 | -9 | -7.7 | -7.3 | -8.4 | -8.6 | -8.9 | -8.9 | -9.9 | -9.8 | -9.1 | -8.7 | -8.5 | -9.9 | -10.4 | -8.1 | -8 | -10.6 | -10.5 | -9.3 | -10 | -10.1 | -8.4 | -9.5 | -9.6 | -10.4 | -9 | -8.2 | -10.3 | -8.3 | -7.2 | -8.9 | -7.6 | 0.341631 |
ULWYFSGIKOFXSV-UHFFFAOYNA-N
|
O=C(N(C1CCCCC1)C)COC(=O)C2=NN(CC3=CC=CC=C3)C(=O)C=C2
| -9.7 | -8.6 | -9 | -9.5 | -10 | -8.1 | -9.6 | -7.7 | -9.6 | -8.5 | -8.5 | -8.8 | -7.6 | -9.7 | -7.5 | -7.8 | -9.3 | -8.7 | -9.6 | -9.4 | -8.9 | -7.7 | -8.7 | -8.7 | -5.2 | -8.5 | -8.9 | -8.3 | -9.3 | -8.5 | -8.1 | -7.9 | -9 | -8.9 | -7.8 | -9.7 | -9.9 | -8.3 | -8.9 | -10.7 | -7 | -7.8 | -9.2 | -9.2 | -9.1 | -8.5 | -9.2 | -9.1 | -9.5 | -8.8 | -8.8 | -9.7 | -8.3 | -9.1 | -7.6 | -9.8 | -8.5 | -9.9 | 0.714798 |
SLNVDRKJARZLII-MPIMZMORNA-N
|
FC=1C(N2CCN(CC2)CCC(=O)NC=3C(=CC=C(C3)C)C)=CC=CC1
| -9.5 | -10 | -8.9 | -10.2 | -9.8 | -9.2 | -9.4 | -7.6 | -9.8 | -8.5 | -8.4 | -9 | -7.8 | -9.6 | -8.9 | -9.1 | -9.1 | -9.2 | -9.5 | -9.8 | -8.1 | -8.2 | -9.2 | -9.6 | -8.7 | -8.7 | -8.8 | -9.2 | -9.6 | -8.3 | -8.8 | -8.4 | -10 | -10.1 | -9.4 | -9.2 | -9.2 | -8.3 | -9.4 | -10.1 | -7.4 | -7.8 | -9.6 | -9.9 | -9.9 | -8.4 | -10.4 | -9.7 | -8.9 | -8.2 | -9.2 | -8.6 | -8.6 | -9.4 | -8 | -10.9 | -8.1 | -10.1 | 0.890221 |
TZXDHNIKEFTHQZ-UHFFFAOYNA-N
|
N1(C=C(C(=C1O)NC2CCCCC2)C(=O)OCC)C=3C=CC(=CC3)C
| -8.1 | -7.8 | -7.9 | -8.8 | -8.8 | -7.4 | -7.9 | -6.6 | -8.8 | -5.9 | -8.1 | -7.5 | -6.6 | -8.6 | -7.7 | -7.6 | -7.9 | -8.6 | -8.8 | -9.3 | -9.1 | -7.2 | -7.8 | -8.9 | -6 | -7.6 | -7.9 | -7.6 | -8.3 | -8 | -7.9 | -7.5 | -8 | -8.2 | -8.9 | -8 | -7.2 | -7.6 | -8.4 | -10.4 | -6.8 | -7.1 | -8.9 | -8.8 | -9.2 | -8.3 | -8.9 | -8.9 | -8.2 | -7.5 | -8.5 | -8.2 | -7.7 | -8.5 | -7.8 | -8.2 | -7.7 | -6.5 | 0.790015 |
ZYCNENRSZBESMG-PKSOQXRJNA-N
|
S(=O)(=O)(N1C(CCCC1)C)C=2C=CC(=CC2)C(=O)NC=3N=C(C=CC3)C
| -9 | -10.6 | -10.3 | -10.3 | -10.8 | -8.4 | -9 | -7.4 | -8.8 | -8.6 | -8.4 | -8.7 | -7.6 | -8.1 | -9.3 | -8.7 | -9.5 | -9.7 | -9.7 | -10.5 | -6.8 | -8.3 | -9.3 | -9.3 | -7 | -8.4 | -9.2 | -8.7 | -9.6 | -8.1 | -8.4 | -9 | -8.8 | -10.7 | -8 | -9.1 | -8 | -8.3 | -9.2 | -9.9 | -7.8 | -7.9 | -10 | -9.4 | -9.8 | -9.1 | -9.1 | -9.4 | -9.9 | -8 | -8.8 | -9 | -9.1 | -8.3 | -9.5 | -9.9 | -8.2 | -10.5 | 0.892447 |
KQIRQRHBZWDTBC-UHFFFAOYNA-N
|
O=C1N(CC(C)C)C(=N)CC(=O)N1C
| -6 | -6.9 | -6.2 | -6.6 | -6.5 | -6.1 | -6.3 | -5.5 | -6.5 | -7 | -5.9 | -5.8 | -6 | -5.7 | -6.5 | -6 | -5.7 | -6.6 | -6.6 | -6.7 | -6 | -6.1 | -5.6 | -5.9 | -6.4 | -6.2 | -6.6 | -6.2 | -5.8 | -5.5 | -5.9 | -5.5 | -5.9 | -7.1 | -6.5 | -6.5 | -6.2 | -6.2 | -6.1 | -7.1 | -5.4 | -5.5 | -6.4 | -6.1 | -6.4 | -6.4 | -6 | -6 | -6.7 | -6.3 | -6.4 | -6.2 | -5.7 | -6.4 | -5.7 | -7 | -5.6 | -5.9 | 0.714489 |
KFCHLFRUVRVBTE-IYKASBEBNA-N
|
ClC=1C=C(C(=O)N[C@@H]2[C@@H]([C@H]3[C@]4(N(CCC4)C(=O)CCC3)CC2)CCC)C=CC1
| -9.2 | -8 | -6.8 | -9 | -9.7 | -8 | -5.6 | -7.4 | -10.3 | -7 | -8.7 | -8 | -7.7 | -9.3 | -7.4 | -7.6 | -8.8 | -7.5 | -9.8 | -10.1 | -6.4 | -6.8 | -8.4 | -8.5 | -6.2 | -7.8 | -8.3 | -8.3 | -9.9 | -7 | -7 | -8.2 | -8.7 | -7.6 | -7.3 | -8.3 | -8.2 | -8.7 | -7.9 | -7.8 | -7.2 | -7.8 | -10.3 | -10 | -9.5 | -8.1 | -8.3 | -8.3 | -7.9 | -7.7 | -9.7 | -7.3 | -8.4 | -9 | -8.5 | -8.6 | -9.5 | -7 | 0.785088 |
SNEUCIJXPGWCJU-UHFFFAOYNA-N
|
BrC1=C(C(=O)N2CCN(C3=C(F)C=C(C=C3)C(=O)CCC)CC2)C=CC=C1
| -9 | -9.6 | -9 | -8.9 | -10 | -7.7 | -6.5 | -7 | -8.4 | -8.1 | -8.5 | -8.5 | -7.2 | -9.2 | -9 | -7.9 | -9.2 | -8.8 | -9.8 | -10.1 | -6.2 | -7.1 | -8.3 | -8.4 | -6 | -8.7 | -8.8 | -8.6 | -9.8 | -7.6 | -8 | -8 | -8.4 | -10.6 | -7.4 | -8 | -9.1 | -7.7 | -9.1 | -7.7 | -7.3 | -7.4 | -9.7 | -9.2 | -9 | -8.9 | -11.3 | -9.2 | -9.4 | -7.7 | -9.2 | -8.1 | -8 | -8 | -9 | -10.8 | -8.1 | -8.5 | 0.650923 |
BETXMZUMDPXODD-UHFFFAOYNA-N
|
ClC=1C=C(N2N=C(C3=C2C=4C(N=C3)=CC(OC)=C(OC)C4)C=5C=CC(OC)=CC5)C=CC1C
| -9.5 | -8.8 | -9.4 | -11.5 | -8.3 | -8.7 | -4.8 | -8.3 | -9.1 | -7.2 | -8.5 | -7.6 | -7.8 | -9 | -9.1 | -8.8 | -9.5 | -8.5 | -10.3 | -11.9 | -6.5 | -8.4 | -9.4 | -9.9 | -6.3 | -9.5 | -9.9 | -7.8 | -5.9 | -9.1 | -9.6 | -8.9 | -8.2 | -9.4 | -7.4 | -7.8 | -8.6 | -9.4 | -10.7 | -8.7 | -7.5 | -8.1 | -9.4 | -9.7 | -7.3 | -8.8 | -9.4 | -8.5 | -10.4 | -8.7 | -9.6 | -10.1 | -8.8 | -10.5 | -9.1 | -6.2 | -8.8 | -7.7 | 0.311633 |
ZMWGIGHRZQTQRE-UHFFFAOYNA-N
|
ClC1=C(OCC(OCCOCCCC)=O)C=CC(Cl)=C1
| -6.7 | -7.1 | -6.8 | -7.1 | -6.8 | -6.1 | -7.5 | -5.3 | -6.5 | -5.9 | -6.1 | -6.5 | -5.6 | -6.3 | -6.2 | -5.9 | -6.3 | -6 | -6.3 | -7.3 | -6.6 | -5.4 | -5.7 | -6.6 | -6.6 | -6.1 | -6.1 | -6 | -7 | -6 | -6 | -5.7 | -7.1 | -6.8 | -7.2 | -6.6 | -6.3 | -5.8 | -6.7 | -8 | -5.1 | -5.6 | -6.8 | -6.5 | -6.3 | -6.3 | -7 | -6.6 | -6.7 | -6.8 | -6.5 | -6.5 | -6.4 | -6.3 | -5.6 | -7.2 | -6.3 | -6.8 | 0.5134 |
VEQHVMMMHJPQQJ-QFIPXVFZNA-N
|
BrC=1C(S(=O)(=O)N([C@@H](CC(C)C)C(OC)=O)CC=2N=NN(C2)CC3=CC=C(C=C3)C)=CC=CC1
| -9.3 | -7.8 | -7.2 | -8.7 | -9.5 | -7.3 | -3 | -7.4 | -8.4 | -8.1 | -7.2 | -7.3 | -6.2 | -7.8 | -7.2 | -6.1 | -9.2 | -8.8 | -8.7 | -9.1 | -6.1 | -6.7 | -8 | -9.2 | -6.5 | -7.5 | -8.8 | -8.6 | -9 | -7.5 | -7.8 | -7.3 | -8.2 | -7.7 | -6.7 | -7.7 | -7.2 | -7.3 | -7.9 | -10.1 | -6.5 | -7.2 | -8.7 | -9.3 | -8.7 | -7.9 | -8.4 | -7.5 | -8.1 | -8.6 | -9.1 | -7.4 | -7.8 | -8.5 | -7.6 | -7.5 | -8.4 | -7.1 | 0.352577 |
OOALOJHIFUBUPV-UHFFFAOYNA-N
|
ClC1=CC=C(C2=NC=3N(N=C(N3)C=4C=CC(=CC4)C)C(C=5C(=CC=CC5)C)C2)C=C1
| -10.3 | -9 | -9.1 | -10.2 | -10.5 | -9.2 | -5.3 | -9.1 | -10.7 | -7.8 | -8.5 | -9.2 | -8.7 | -9.5 | -9.6 | -8.5 | -9.7 | -9.8 | -11.4 | -11 | -8 | -8.3 | -9.3 | -10.7 | -6.4 | -9.3 | -9.3 | -8.9 | -6.6 | -8.9 | -9.2 | -9.6 | -8.7 | -10.9 | -8.5 | -9.3 | -9.7 | -9.7 | -10.6 | -10.6 | -7.9 | -9.4 | -12.1 | -11 | -10.1 | -10.9 | -11.5 | -9.5 | -10.4 | -9.5 | -11.2 | -9.3 | -9.4 | -11.2 | -9.7 | -7.5 | -9.5 | -8.4 | 0.394278 |
KFSMCHYHNWIZPJ-XQMQJMAZNA-N
|
BrC1=C(C(=O)NNC(=O)C2CCC=CC2)C=CC=C1
| -8.1 | -9.7 | -8.7 | -8.8 | -9.2 | -8.8 | -9.4 | -6.7 | -8 | -7.8 | -7.6 | -8.8 | -7.6 | -8.2 | -8.1 | -7.6 | -8.2 | -9 | -8.2 | -9.6 | -8.6 | -7.3 | -7.4 | -7.6 | -8.1 | -8.1 | -8.2 | -7.8 | -8.4 | -7.8 | -7.8 | -7.9 | -8.9 | -9.4 | -8.1 | -8.2 | -8.5 | -7.4 | -8 | -8.5 | -6.8 | -7.4 | -8.5 | -8.3 | -8.4 | -8.3 | -9.1 | -8.7 | -8.4 | -7.3 | -8.9 | -8.5 | -7.7 | -8.5 | -7.6 | -9 | -8.3 | -9.1 | 0.649104 |
PZHYRJDOKIOBPZ-MRXNPFEDNA-N
|
S1C=2C(OC=3C1=CC=CC3)=C(C4=C[C@H](CC(=O)C4)C5=CC=6OCOC6C=C5)C=CC2
| -10.6 | -9.9 | -10.6 | -11.7 | -11.3 | -9.6 | -8.4 | -9.3 | -11.8 | -8.2 | -10 | -9.8 | -9.5 | -12.4 | -10 | -10.4 | -11.6 | -10 | -11.5 | -13 | -7.7 | -9.7 | -10.4 | -10.9 | -7.6 | -10.7 | -11.4 | -9.5 | -10.6 | -10.5 | -11.2 | -11.7 | -10.4 | -11.5 | -9.1 | -10.7 | -10.7 | -10.7 | -11.6 | -11.9 | -9.2 | -9.3 | -11.6 | -11.7 | -9.4 | -10.1 | -12 | -10.1 | -11.3 | -10.8 | -10.8 | -11.1 | -10.6 | -11.5 | -11.3 | -7.9 | -9.9 | -9.5 | 0.390582 |
IKOPCQYHELSJOB-HCKMINDGNA-N
|
S1C(NC(=O)C=2OC(COC3=CC=CC=C3)=CC2)=NC=C1
| -8.8 | -9.2 | -8.7 | -9.1 | -8.8 | -8 | -8.9 | -7.3 | -8 | -8.2 | -7.7 | -8.7 | -6.7 | -8.8 | -8 | -7.7 | -8.7 | -8.4 | -8.2 | -9.3 | -7.8 | -7.2 | -7.7 | -8.2 | -7.8 | -8.1 | -8 | -7.7 | -8.7 | -7.9 | -7.8 | -7.5 | -7.9 | -9.4 | -8.9 | -8.5 | -8.3 | -7.9 | -8.3 | -9.6 | -7 | -7.1 | -8.3 | -9 | -8.6 | -7.9 | -8.6 | -8.3 | -8.7 | -7.8 | -8.4 | -8 | -7.9 | -8.5 | -7.6 | -9.1 | -8.1 | -8.7 | 0.782083 |
INLMIZRLXRCHQC-YHMJCDSINA-N
|
ClC=1C(NC(=O)C2=NOC(=C2)C)=CC(S(=O)(=O)C)=CC1
| -8 | -8.4 | -8.1 | -8.7 | -8.4 | -7.5 | -7.7 | -6.9 | -8.3 | -7 | -7.1 | -7.2 | -6.6 | -8.1 | -7.9 | -7.9 | -8.1 | -7.9 | -8.1 | -10.2 | -8.4 | -7.3 | -7.3 | -7.8 | -7.5 | -7.4 | -7.7 | -7.4 | -7.9 | -7.7 | -7.5 | -7 | -7.4 | -8.1 | -8.8 | -7.9 | -7.9 | -6.8 | -8.4 | -9.2 | -6.8 | -7.6 | -8.2 | -8.4 | -8.2 | -7.9 | -8 | -8.1 | -8.1 | -7.5 | -8.2 | -8 | -7.3 | -8.3 | -7.1 | -7.6 | -7.4 | -7.9 | 0.938482 |
UJRZEIOSYLWMKO-PRHPPYPVNA-N
|
BrC=1C=2C(C=CC1OCC(=O)NNC(=O)CCC(=O)O)=CC=CC2
| -9.1 | -9.4 | -8.3 | -9.8 | -9.3 | -8.5 | -9.3 | -7.8 | -8.5 | -8 | -7.6 | -8 | -9 | -9.6 | -8.4 | -8.2 | -8.4 | -8.3 | -9.6 | -9.8 | -8.3 | -7.4 | -8.7 | -8.8 | -7.5 | -8.3 | -8.9 | -7.7 | -9.1 | -7.9 | -8.7 | -7.5 | -8.3 | -8.9 | -8.4 | -8.7 | -8.3 | -8.1 | -8.8 | -10 | -7.2 | -7.6 | -8.7 | -9.3 | -8.5 | -8.7 | -8.9 | -8.4 | -9.3 | -8 | -9.1 | -8.5 | -7 | -9.1 | -7.5 | -10 | -8.1 | -8.6 | 0.649362 |
DYDMWTPFTRETEX-UYBDAZJANA-N
|
S1C2=NC=3CC(OCC3C=C2C(NC(=O)C=4C=CC=CC4)=C1)(C)C
| -8.9 | -9.7 | -9.7 | -9.6 | -9.1 | -8 | -5.2 | -7.9 | -9 | -8 | -8.5 | -8.3 | -7.4 | -9.8 | -8.7 | -8.9 | -8.9 | -10 | -9.8 | -10.5 | -7.7 | -8.2 | -8.9 | -8.8 | -6.4 | -8.6 | -9.6 | -7.3 | -8.6 | -8.4 | -9 | -8.6 | -9.6 | -9.6 | -8 | -9.2 | -8.3 | -8.6 | -10 | -10.3 | -7.5 | -8.3 | -9.9 | -9.4 | -10.3 | -8.7 | -9.5 | -9.6 | -9.5 | -9.1 | -9.3 | -8.9 | -8.3 | -9.6 | -8.8 | -7.9 | -8.5 | -8.4 | 0.753307 |
KYHQZNGJUGFTGR-UHFFFAOYNA-N
|
C12=C(C(=O)N(C(N1C)=O)C)N(CC(O)C)C=N2
| -6.4 | -6.7 | -6.7 | -7.1 | -7 | -6.9 | -6.6 | -5.6 | -6.7 | -6.2 | -6.3 | -5.5 | -6.7 | -6.9 | -5.8 | -6.3 | -6.3 | -7 | -6.5 | -7.1 | -6.5 | -5.2 | -6.2 | -6.8 | -6.8 | -6.5 | -6.9 | -6.5 | -6.6 | -6.2 | -6.5 | -6.1 | -5.7 | -6.7 | -7.3 | -6.7 | -6.2 | -5.8 | -6.7 | -8.3 | -5.5 | -6.6 | -6.3 | -6.5 | -6.5 | -6.3 | -6.4 | -6.3 | -6.5 | -6.4 | -6.8 | -6.9 | -5.9 | -6.7 | -6.3 | -7 | -6.7 | -5.7 | 0.713247 |
CZJUAMNMZCJUSX-PDJAEHLQNA-N
|
ClC1=CC=C(S(=O)(=O)N2C(OCC2)CNC(=O)C(=O)NCC3=CC=4OCOC4C=C3)C=C1
| -9.7 | -9 | -9.5 | -9.9 | -10.9 | -9.9 | -6.7 | -8.3 | -10.4 | -8.4 | -8.6 | -8.9 | -9 | -9.5 | -8.9 | -9.6 | -10 | -9.4 | -10.2 | -10.4 | -7.7 | -8.8 | -9.7 | -9.5 | -7.7 | -8.9 | -8.5 | -9.1 | -9.1 | -8.1 | -9.5 | -7.8 | -10.5 | -9.9 | -8.4 | -10.2 | -9.1 | -8.5 | -9.3 | -11.2 | -7.4 | -8.7 | -9.5 | -9.9 | -9.7 | -9 | -9.8 | -9.7 | -9.9 | -10.1 | -9.9 | -9.1 | -8.2 | -9.6 | -8.6 | -9.3 | -8.9 | -10.1 | 0.586066 |
ZCJIOGMOISQVLB-GPQMBLKYNA-N
|
O1C2=C(OC1)C=CC(=C2)C(=O)NCCOC3=CC=C(C=C3)C
| -8.8 | -9.6 | -8.4 | -9.1 | -8.9 | -7.9 | -9.5 | -7.2 | -8.8 | -7.7 | -7.8 | -8.8 | -7.1 | -9.3 | -8.2 | -7.6 | -8.5 | -8.5 | -8.9 | -9.4 | -8.6 | -7.7 | -7.8 | -8.4 | -8.4 | -7.7 | -8.6 | -7.7 | -9 | -7.8 | -8 | -7.8 | -9 | -9.5 | -9 | -8.7 | -8.1 | -7.8 | -8.6 | -9.8 | -6.8 | -7.8 | -8.6 | -8.7 | -9.1 | -7.9 | -9.4 | -9.1 | -8.7 | -8.7 | -9.1 | -8.4 | -7.6 | -8.5 | -8.4 | -9.6 | -7.9 | -9.2 | 0.862029 |
KPULDRWQUXVEGP-ODZZZLLSNA-N
|
O=N(=O)C1=C(NC(=O)/C=C/C(=O)O)C=CC(=C1)C
| -7.4 | -8.3 | -6.8 | -8 | -7.7 | -7.2 | -7.9 | -6.8 | -8.1 | -6.8 | -6.9 | -7.5 | -6.9 | -8.9 | -7.7 | -6.4 | -6.9 | -7.4 | -7.5 | -8.1 | -7.3 | -7.4 | -6.7 | -7 | -7.3 | -6.8 | -7.9 | -7.5 | -7.3 | -7.4 | -7.4 | -6.6 | -7.2 | -7.5 | -7.7 | -7.4 | -6.7 | -6.9 | -7.6 | -8.8 | -6 | -6.9 | -7.6 | -7.5 | -7.8 | -7.2 | -8.1 | -7 | -7.2 | -7.4 | -7.9 | -7.4 | -6.7 | -7.7 | -6.5 | -8.1 | -6.9 | -7.5 | 0.477487 |
LHBHKCLDBVMELX-HSZRJFAPNA-N
|
S1(=O)(=O)N([C@@H]([C@H](C)C)COCC1)CC=2C(C=3C(OCCCC)=CC=CC3)=CC=CC2
| -7.5 | -7.6 | -5.3 | -7.1 | -6.6 | -7.3 | -5.5 | -6.5 | -9.3 | -6.2 | -6.2 | -7.1 | -6.5 | -7.8 | -7.2 | -6.2 | -7.9 | -7.5 | -9 | -8.4 | -5.4 | -6.7 | -8 | -8.1 | -4.8 | -5.8 | -8.3 | -6.9 | -9.1 | -6.6 | -7.3 | -7 | -6.1 | -7 | -6.2 | -6.1 | -7.2 | -8.2 | -8.3 | -8.9 | -6.6 | -6.5 | -9.1 | -9 | -7.5 | -6.8 | -7.1 | -7.1 | -7.5 | -6.4 | -8.6 | -5.8 | -8.3 | -8.6 | -7.4 | -6.1 | -7.9 | -6.3 | 0.567723 |
CZTDSLUJZKBGBX-UHFFFAOYNA-N
|
FC=1C(C=2N(CCN(C)C)C(O)=C(O)C2C(=O)C3=CC=C(C=C3)C)=CC=CC1
| -8 | -7.7 | -7.9 | -8 | -9.6 | -7.7 | -5.8 | -6.9 | -9.7 | -8.5 | -7.2 | -8 | -6.6 | -8.7 | -6.6 | -7.6 | -8.3 | -7.4 | -8.6 | -9.5 | -9.8 | -6.6 | -8.1 | -9.7 | -6.8 | -7.7 | -8.1 | -7.5 | -8 | -7.6 | -8.2 | -8 | -7.2 | -8.5 | -6.2 | -8.6 | -7.5 | -8.7 | -8.1 | -8.5 | -6.8 | -7.4 | -8.8 | -8.7 | -8.4 | -8.1 | -8.8 | -8.4 | -8.4 | -7.5 | -8.9 | -7.6 | -7.7 | -8.6 | -8.4 | -9.8 | -8.3 | -7.1 | 0.636581 |
PQAMVPPCXDLVCM-XMHGGMMENA-N
|
FC=1C=CC(C(O/N=C\2/C3(C(C(CC3)C2)(C)C)C)=O)=CC1
| -8.7 | -10.1 | -9 | -8.7 | -9.7 | -8.3 | -10 | -6.7 | -9.2 | -8.8 | -8.1 | -8.2 | -7.2 | -8.1 | -7.5 | -8.2 | -8.1 | -8.6 | -8.8 | -9.1 | -9.3 | -8.3 | -8 | -8.1 | -8.7 | -8.1 | -9.3 | -8.7 | -8.8 | -7.6 | -8.7 | -8.3 | -8.6 | -8.2 | -8.4 | -8.8 | -7.1 | -7.8 | -8.4 | -9.7 | -7.1 | -7.4 | -8.9 | -9.3 | -9.7 | -8.8 | -7.9 | -8.4 | -8.9 | -7.9 | -9.2 | -7.8 | -8.7 | -8.8 | -8.5 | -9.5 | -7.4 | -9.1 | 0.604738 |
PYPYJZDIKOLOAV-PKSOQXRJNA-N
|
ClC=1C(C(=O)NC2CCCCC2)=CC(S(=O)(=O)N3CCN(CC3)CC)=CC1
| -9.1 | -9.3 | -7.9 | -9.2 | -9.5 | -8.3 | -6.1 | -7.4 | -9 | -7.8 | -8.3 | -7.7 | -7.6 | -9.3 | -7.5 | -7.7 | -9.3 | -8.3 | -9.5 | -9.8 | -6.3 | -7.1 | -8.3 | -8.7 | -6.2 | -8.8 | -8.3 | -7.4 | -8.7 | -8.1 | -8 | -7.9 | -9.1 | -8.3 | -7.3 | -7.8 | -8 | -7.9 | -9.2 | -8.9 | -6.9 | -7.7 | -9.4 | -10.1 | -9 | -8.2 | -8.6 | -8.8 | -8.6 | -8.4 | -8.7 | -8.6 | -7.9 | -9.2 | -7.8 | -10.4 | -8.7 | -7.1 | 0.805264 |
RGRHZKWJBVUMPF-UHFFFAOYNA-N
|
O1N=C(N=C1CN(C(C)C)CCO)C(C2=CC=CC=C2)C3=CC=CC=C3
| -9.5 | -7.7 | -8.9 | -9 | -8.7 | -7.2 | -7.3 | -6.8 | -9.2 | -7.5 | -8.4 | -7.3 | -7.1 | -9.5 | -7.6 | -6.7 | -8.2 | -7.7 | -8.4 | -10 | -7.7 | -7.8 | -8.1 | -8.1 | -6.1 | -7.9 | -8.6 | -8.7 | -8.6 | -7.6 | -8.4 | -7.8 | -7.7 | -8.4 | -9 | -7.9 | -7.5 | -7.4 | -9.1 | -8.9 | -6.3 | -7.2 | -8.6 | -8.4 | -8.8 | -8.4 | -7.7 | -7.8 | -8.4 | -7.7 | -8.9 | -8.4 | -7.5 | -8.3 | -7.4 | -9.2 | -8 | -6.4 | 0.673366 |
DCLQTFNCZUBZIT-UHFFFAOYNA-N
|
O(C(=O)C=1C(N(CC)CC)=NC(N2N=C(C=C2C)C)=NC1)CC
| -6.8 | -6.3 | -7 | -6.9 | -7.5 | -6.3 | -4.7 | -6.2 | -7.8 | -5.4 | -6.8 | -6.3 | -6.2 | -7.4 | -6.6 | -7.3 | -7.2 | -7.6 | -7.7 | -8.1 | -7.8 | -6 | -6.6 | -7.5 | -6.5 | -7.3 | -7.6 | -5.9 | -7.4 | -6.6 | -7.5 | -7.1 | -6.5 | -6.5 | -6.7 | -7.1 | -6.1 | -6.7 | -7.8 | -7.9 | -5.8 | -5.7 | -7.8 | -7.3 | -7.5 | -7.3 | -7.3 | -6.8 | -7.2 | -6.3 | -7.4 | -7.3 | -6.1 | -7.2 | -7.4 | -6.1 | -6.4 | -5.5 | 0.761232 |
ODOWKMBLADZFJT-XWKXFZRBNA-N
|
S1C2=C(N(C(=C2)C(=O)O)C)C=C1CC
| -6.3 | -6.7 | -6.4 | -6.6 | -6.2 | -6.1 | -6.8 | -5.6 | -6.6 | -6.1 | -6.1 | -6.2 | -5.9 | -6.3 | -6.4 | -5.8 | -5.6 | -5.9 | -6.8 | -6.8 | -6.3 | -6.7 | -5.7 | -6.1 | -6.4 | -6.1 | -6.8 | -6.3 | -6.1 | -5.7 | -6.1 | -5.5 | -6 | -6.8 | -7.1 | -6.3 | -6.2 | -6.5 | -6.2 | -7.8 | -5 | -5.7 | -6.3 | -6 | -6.4 | -5.6 | -6.7 | -5.9 | -5.8 | -5.9 | -6.3 | -6.7 | -5.9 | -6.6 | -5.6 | -6.8 | -5.9 | -6.4 | 0.825287 |
AZFXIKQYQSJTDU-PDJAEHLQNA-N
|
O(CC(=O)NCCCNC(=O)COC1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2
| -7.9 | -7.7 | -7.7 | -8.5 | -8.7 | -7.4 | -7.2 | -6 | -8.1 | -7 | -7.3 | -7.5 | -6.3 | -7.8 | -7.3 | -7 | -8.2 | -8.1 | -7.6 | -8.7 | -7 | -6.8 | -7.6 | -7.8 | -7.8 | -7.2 | -7.4 | -6.9 | -8.6 | -7.9 | -7.1 | -6.5 | -8.4 | -8.1 | -8.3 | -8.2 | -7.6 | -7 | -8.2 | -8.9 | -6.2 | -7.2 | -8.3 | -7.5 | -7.9 | -7.2 | -7.5 | -8.3 | -7.4 | -7.4 | -8.4 | -8.1 | -6.4 | -7.6 | -8 | -8.2 | -7 | -8.3 | 0.525784 |
GQMSBWCCGBBRIS-PKSOQXRJNA-N
|
S(=O)(=O)(N1CCN(CC1)C=2C=CC(NC(=O)COC=3C=C(C=CC3)C)=CC2)C
| -9 | -9.9 | -9.1 | -9.7 | -9.6 | -8.3 | -7.6 | -7.4 | -8.6 | -8.1 | -8.5 | -9.2 | -8.7 | -9.2 | -9.2 | -8.4 | -9.6 | -9.3 | -8.7 | -10 | -7.2 | -8.2 | -8 | -8.8 | -7.7 | -8.7 | -8.3 | -8.4 | -9.5 | -8.2 | -8 | -8.5 | -9.3 | -10 | -8 | -9.2 | -8.5 | -8.5 | -8.7 | -10.2 | -7.1 | -8.4 | -8.8 | -9.8 | -9.4 | -8.9 | -9.9 | -9.7 | -9.7 | -7.9 | -9.5 | -8.5 | -7.5 | -9.3 | -8.3 | -10.3 | -8 | -9.5 | 0.799108 |
MPYFCIXEKJFZLE-GPQMBLKYNA-N
|
ClC1=C(NC(=O)N2CCC(CC2)C(OCC)=O)C=CC(Cl)=C1
| -7.6 | -8.8 | -8.1 | -8.5 | -8.3 | -7.6 | -8.3 | -6.4 | -8.1 | -7 | -7 | -8.6 | -6.7 | -8.3 | -7.8 | -7.7 | -7.5 | -7.6 | -8 | -8.8 | -7.8 | -6.7 | -7.2 | -8 | -6.9 | -7.9 | -7.5 | -7.3 | -8.3 | -7.5 | -7.5 | -7.4 | -7.7 | -8 | -8.1 | -7.8 | -7.4 | -6.8 | -7.8 | -7.8 | -6.6 | -7.2 | -8.3 | -7.8 | -8.3 | -8.3 | -7.8 | -7.8 | -8.1 | -7.5 | -8.2 | -7.1 | -7.4 | -7.2 | -7.3 | -8.4 | -7 | -7.7 | 0.848012 |
DFCFMPDQGXRZSE-KPUXINGLNA-N
|
S=C(NC1=CC=C(C(C)C)C=C1)N/N=C(/C2=CC=3OCOC3C=C2)\C
| -9.1 | -9.9 | -8.5 | -10 | -10.2 | -8.3 | -10.1 | -7.5 | -9.2 | -7.4 | -8.2 | -8.7 | -6.7 | -9.1 | -8.5 | -8.4 | -9.4 | -8.6 | -9.4 | -10 | -7 | -8.3 | -8.5 | -9.4 | -6.1 | -8.6 | -8.6 | -7.6 | -8.9 | -7.9 | -8.6 | -7.6 | -9.6 | -9.6 | -9.6 | -9.2 | -8.4 | -8.7 | -9.2 | -10.7 | -7.2 | -7.9 | -9.3 | -9.2 | -9.8 | -8.7 | -10.2 | -9.5 | -8.4 | -9.5 | -9.5 | -9.1 | -7.9 | -8.7 | -8.4 | -10.3 | -8 | -10.1 | 0.487787 |
YCYHNYBCDSGWPL-AYCYWNRHNA-N
|
IC1=C2NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2=CC(N(=O)=O)=C1)CC3=CC=CC=C3)CC=4NC=NC4)C(=O)N
| -7.3 | -8.3 | -7.1 | -7.8 | -6.4 | -9.1 | -5.2 | -8.6 | -7.8 | -6.8 | -7.2 | -9.1 | -8.7 | -9.1 | -7.7 | -7 | -7.5 | -8.1 | -10.9 | -6.6 | -6 | -8 | -10.1 | -8.7 | -5.4 | -7.1 | -7.5 | -7.3 | -5.7 | -6.9 | -6.4 | -8 | -7.5 | -7.9 | -7.9 | -6.8 | -8.6 | -9.4 | -7.2 | -8.8 | -8.2 | -7.7 | -7.1 | -12.3 | -5.6 | -8.8 | -8.8 | -7.7 | -6.6 | -9.2 | -7.8 | -8.2 | -8.2 | -7.4 | -7.6 | -5.8 | -8.9 | -8 | 0.125346 |
JLYPYACZXPBHLU-YHMJCDSINA-N
|
S(C(C)C(=O)O)C=1N=C2C(=CC1)C=CC=C2
| -7.2 | -8.5 | -7.7 | -7.6 | -7.8 | -7.5 | -7.3 | -6 | -7.8 | -7.3 | -6.8 | -8.1 | -6.8 | -8.3 | -7.3 | -6.7 | -6.8 | -7.8 | -7.7 | -8.3 | -7.4 | -7.6 | -7 | -7.1 | -7.5 | -7.1 | -8.2 | -7.6 | -7.2 | -6.8 | -7.4 | -6.7 | -7.3 | -8.3 | -7.9 | -7.1 | -7 | -6.8 | -7.8 | -9 | -6.3 | -7.1 | -7.2 | -7.6 | -7.6 | -7.5 | -7.8 | -7.2 | -7.6 | -6.8 | -7.4 | -7.4 | -6.9 | -7.9 | -6.8 | -8.1 | -6.6 | -7.1 | 0.828095 |
WVBLWCCUEQTIIH-UYBDAZJANA-N
|
O=C(NC1CC2N(C(C1)CCC2)CCC)C=3C=CC(OC)=CC3
| -8.5 | -9.3 | -7.9 | -9 | -8.7 | -7 | -7.2 | -6.2 | -7.8 | -7.2 | -7.5 | -8.2 | -6.6 | -7.3 | -7.6 | -7.5 | -8 | -7.2 | -8.1 | -9.2 | -7.9 | -6.5 | -7.7 | -7.8 | -5.7 | -7.6 | -8.5 | -7.7 | -8.8 | -6.9 | -7.5 | -7.2 | -7.9 | -8.9 | -6.6 | -7.9 | -6.9 | -7 | -8 | -8.1 | -6.6 | -6.9 | -8.6 | -7.8 | -8.3 | -8.1 | -7.9 | -8.4 | -8.5 | -7.5 | -8.4 | -7.3 | -7.5 | -6.8 | -7.6 | -9.2 | -6.9 | -8.8 | 0.906664 |
UREBKZNWBCTNEG-CMLSCEPHNA-N
|
S1C(C2NC(=S)N=C(C2C(=O)NCC3=CC=CC=C3)C)=CC=C1
| -7.1 | -7.9 | -7.7 | -8 | -8.1 | -8 | -5.4 | -6.7 | -8.1 | -5.7 | -7.7 | -7.9 | -6.6 | -9.4 | -6.9 | -8.2 | -7.6 | -7.7 | -8.8 | -8.8 | -7.8 | -6.7 | -7.7 | -7.6 | -7.5 | -8 | -8.7 | -6.8 | -7.8 | -8.4 | -8.5 | -7 | -7.3 | -7.9 | -8 | -7.8 | -7.3 | -7 | -8.5 | -9.5 | -6.4 | -7.6 | -8 | -8.9 | -8.4 | -8 | -8 | -7 | -8.3 | -7.8 | -8.2 | -8.1 | -7.6 | -8.4 | -7.1 | -7.3 | -8 | -7.2 | 0.839071 |
NHLQKUVCUGONLD-XWKXFZRBNA-N
|
S(C(CC)C)C=1SC(NC(=O)C=2OC=CC2)=NN1
| -7.1 | -7.8 | -7.6 | -7.5 | -7.4 | -6.5 | -7.4 | -6.1 | -6.8 | -6.2 | -6.2 | -7.2 | -6.3 | -6.3 | -6.5 | -6.5 | -6.9 | -7.5 | -7.2 | -8.3 | -7.2 | -6.1 | -6.4 | -6.7 | -6.9 | -6.8 | -6.8 | -6 | -7.1 | -7 | -6.7 | -6.5 | -6.8 | -7.8 | -7.7 | -6.9 | -6.6 | -6.1 | -6.8 | -7.2 | -6 | -6.8 | -7 | -7 | -7.1 | -7.3 | -7.9 | -6.9 | -7.3 | -6.5 | -7.2 | -6.6 | -6.7 | -7.1 | -6.4 | -7.6 | -6.7 | -7.2 | 0.67344 |
VZXPRSDUKJLRAH-JRNXONEVNA-N
|
S\1C(CS/C1=N\C(C)(C)C)(C)/C=N/O
| -5.8 | -5.9 | -6.4 | -5.5 | -5.7 | -5.6 | -4.2 | -4.9 | -6.6 | -6.3 | -5.8 | -5.5 | -5.1 | -5.2 | -4.6 | -5.5 | -6.1 | -5.5 | -5.7 | -6.4 | -5.5 | -4.5 | -5.5 | -6.1 | -6.1 | -5.7 | -5.4 | -6.3 | -5.8 | -5 | -5.4 | -5.2 | -5.5 | -5.5 | -5.7 | -5.9 | -5.1 | -4.9 | -5.8 | -6.3 | -4.7 | -5.1 | -6.2 | -6 | -6.3 | -5.6 | -5.8 | -6.2 | -5.5 | -4.9 | -6 | -5.7 | -5.5 | -6 | -5.6 | -6.2 | -5.2 | -5.1 | 0.429377 |
ZSXHGRQKPUCKSL-VEWCPZSHNA-N
|
S1C2=C(NC(=O)C1)C=C(C=C2)C(=O)NCCC3=CCCCC3
| -9.2 | -9.6 | -8.8 | -9.1 | -9.5 | -8.7 | -10.6 | -7.1 | -8.8 | -7.4 | -8.5 | -9.5 | -7.1 | -9.6 | -8.4 | -7.9 | -8.6 | -8.7 | -8.8 | -10 | -7.2 | -8 | -8.9 | -8.8 | -7.6 | -8.4 | -8.4 | -8.1 | -8.9 | -7.9 | -8.6 | -8.6 | -9 | -9.9 | -8.6 | -8.3 | -7.8 | -7.6 | -8.6 | -9.8 | -6.9 | -7.7 | -9.1 | -8.8 | -9.3 | -8.1 | -9.4 | -9 | -9.4 | -7.4 | -9.7 | -8.2 | -8 | -8.9 | -8.3 | -9.5 | -7.3 | -9.1 | 0.837576 |
YRINCQQVWGPJRQ-UHFFFAOYNA-N
|
OC1(C=2C(N(C1=O)CCCC)=CC=CC2)CC(=O)C3=NC=CC=C3
| -8.6 | -8.1 | -7.6 | -7.9 | -8.7 | -7.9 | -7.7 | -6.6 | -8.8 | -8.4 | -8 | -7.6 | -7.2 | -8.3 | -7.6 | -7.3 | -8 | -7 | -8 | -9.4 | -8.3 | -6.9 | -7.7 | -8 | -8.2 | -8.5 | -8.2 | -7.7 | -8.4 | -7.6 | -7.6 | -7.7 | -8.2 | -7.6 | -9 | -8.2 | -7.9 | -7.2 | -8.4 | -9.2 | -6.6 | -7.4 | -8.6 | -8.6 | -8.4 | -7.7 | -8.2 | -7.7 | -7.8 | -7.8 | -8.6 | -8.1 | -7.4 | -8.4 | -7.4 | -8.5 | -7.9 | -7.3 | 0.829465 |
DTEIANNFCMDZSF-HXTKINSTNA-N
|
O(C1=C(CN(C(=O)CNC(=O)CC=2C=3C(C=CC2)=CC=CC3)C)C=CC(OC)=C1OC)C
| -9.6 | -9.1 | -9.4 | -9.9 | -9.8 | -8.6 | -7.4 | -7 | -9.2 | -7.9 | -8.3 | -8.8 | -8.3 | -9.2 | -8.2 | -8 | -9.1 | -8.3 | -10.2 | -9.7 | -6.3 | -7.5 | -8.5 | -9.2 | -7.3 | -9.1 | -9 | -8.6 | -8.5 | -7.3 | -8.6 | -8.2 | -8.8 | -8.7 | -7.6 | -9.6 | -8.5 | -8.2 | -8.9 | -10.3 | -7.9 | -7.6 | -9.6 | -9.7 | -9.2 | -8.1 | -8.9 | -9.3 | -9.3 | -8.8 | -9.1 | -9 | -7.3 | -9.2 | -7.7 | -8.3 | -8.4 | -8.2 | 0.557569 |
UFZJBFOFFCCFQW-PKSOQXRJNA-N
|
OC1=C(C(O)=NN=CC=2C=3C(NC2)=CC=CC3)C=CC=C1
| -9.2 | -10 | -9.1 | -9.4 | -9.3 | -8.2 | -9.2 | -6.6 | -9.2 | -8 | -8.5 | -9.4 | -8.1 | -10 | -8.2 | -7.8 | -8.2 | -9.2 | -8.7 | -9.4 | -9 | -7.8 | -7.5 | -8.2 | -8.7 | -7.7 | -8.7 | -8.6 | -8.5 | -8.1 | -8.6 | -7.9 | -8.6 | -9.2 | -9.2 | -8.4 | -7.9 | -7.6 | -9 | -10.5 | -6.7 | -7.6 | -8.8 | -9.3 | -8.4 | -9.3 | -9.3 | -9 | -8.8 | -8 | -9 | -9.1 | -9.3 | -8.2 | -7.8 | -9.7 | -8.4 | -9.3 | 0.390696 |
QUUYWORSOMJZKQ-UHFFFAOYNA-N
|
O(CCN1CCC=2C(C1)=CC=CC2)C3=CC=C(C=C3)C#N
| -8.8 | -9.6 | -8.4 | -8.6 | -8.8 | -7.5 | -8.9 | -5.7 | -8.6 | -7.7 | -7.3 | -8.8 | -7.1 | -8.5 | -7.5 | -6.8 | -7.1 | -8.2 | -8.5 | -9.2 | -8.7 | -7.5 | -7.8 | -8.1 | -7.9 | -7.2 | -8.2 | -7.5 | -7.5 | -7.2 | -7.9 | -8 | -8.3 | -8.7 | -8.5 | -7.5 | -7.9 | -7.3 | -8.3 | -9.2 | -6.6 | -7.3 | -7.7 | -8.7 | -8.6 | -8.2 | -9 | -8.3 | -8.8 | -8 | -8.3 | -8.5 | -6.6 | -8.6 | -8.2 | -9.4 | -6.7 | -8.6 | 0.862304 |
GMCRRJWUHGGMNG-MZNJEOGPNA-N
|
O(C(=O)[C@]12CC(CC=C1N(C(=O)[C@@H](C2)CC(=O)N3CCOCC3)CC=4OC=CC4)(C)C)C
| -7.4 | -7 | -7.2 | -8.2 | -8.7 | -7.8 | -5.6 | -7.4 | -8.8 | -5.9 | -6.8 | -7.4 | -6.9 | -8 | -6.9 | -6.5 | -8.2 | -7.5 | -10.1 | -8.5 | -6.3 | -6.9 | -8 | -8.4 | -5.9 | -7.5 | -7.3 | -7 | -6 | -7.3 | -8.3 | -8.5 | -7.7 | -8.3 | -6.5 | -6.4 | -7.5 | -7.3 | -7 | -7.9 | -7.1 | -7.5 | -9 | -9.5 | -8.7 | -8.1 | -8 | -8.6 | -7.2 | -8.2 | -9.8 | -6.6 | -7.5 | -8.1 | -8.3 | -6 | -7.9 | -6.5 | 0.649083 |
FILOFYWCCFQVKI-ZWJPLJJTNA-N
|
S(O)(=O)(=O)C1=CC2=C(/C(=N/NC3=C(C=C(C(=C3)C)C)C)/C1=O)C=CC(S(O)(=O)=O)=C2
| -9.8 | -8.7 | -9.1 | -10.4 | -10.2 | -9.7 | -6.8 | -9 | -10.3 | -8.3 | -8.9 | -8.8 | -8.6 | -10.3 | -9.3 | -8.6 | -9.5 | -9.8 | -11.7 | -11.6 | -6.2 | -8.9 | -10.1 | -10.3 | -6.7 | -9.8 | -9.8 | -7.9 | -8.3 | -8.5 | -9.8 | -9.1 | -8.4 | -10.1 | -9.8 | -9.1 | -9.7 | -9.8 | -10.2 | -10.4 | -8.1 | -8.4 | -9.7 | -11.2 | -11.3 | -9.9 | -9.9 | -9 | -9.5 | -9.3 | -10.2 | -10.3 | -9 | -9.8 | -8.8 | -6.8 | -9.7 | -7.9 | 0.4748 |
AFVRJNKLSSGWLF-QFJRXNRPNA-N
|
P(OC1=C(C(C)C)C=C(/C(=C/2\C=C(C(C)C)C(=O)C=C2C)/C3=C(C=CC=C3)C(O)=O)C(=C1)C)(O)(O)=O
| -8.5 | -6.8 | -6.1 | -7.6 | -5.4 | -9.3 | -4.3 | -7.9 | -8.5 | -6.1 | -6.9 | -7.2 | -7.4 | -7.6 | -6.9 | -5.4 | -7.7 | -7.5 | -9.8 | -10 | -5.5 | -6.8 | -8 | -9.7 | -5.4 | -7 | -6.9 | -7.2 | -5.6 | -6.1 | -5.8 | -9 | -5.9 | -7.3 | -6.7 | -6.5 | -8.1 | -8.5 | -11.2 | -7.8 | -7.7 | -6.5 | -7.1 | -9.4 | -6.8 | -8.1 | -9.7 | -8.2 | -6.6 | -7.9 | -9.2 | -6.5 | -6.8 | -8.3 | -9 | -7.1 | -7.8 | -6.4 | 0.379193 |
XQQSIVFGMGNUDN-HXTKINSTNA-N
|
BrC1=CC=C(OCC(=O)NC=2C(N3CCCCC3)=CC=C(S(=O)(=O)N4CCCCC4)C2)C=C1
| -9.3 | -8.6 | -9 | -9.3 | -10.5 | -9 | -6.7 | -7.8 | -9.3 | -7.2 | -8.1 | -8.3 | -7.8 | -9.2 | -8.5 | -8.7 | -9.7 | -8.3 | -9.7 | -11.4 | -6.6 | -7.7 | -9.2 | -10.1 | -6.6 | -9.2 | -9.8 | -8.1 | -7.2 | -8.5 | -9.3 | -8.4 | -8.9 | -9.9 | -7.7 | -8.8 | -8.8 | -8.4 | -8.9 | -8.9 | -7.4 | -8.4 | -10.5 | -10 | -10.4 | -9.8 | -9.6 | -8.5 | -9 | -8.9 | -10.2 | -8.4 | -7.9 | -9.3 | -8.6 | -7.8 | -8.9 | -7.9 | 0.558515 |
OIDBVEJFTWFVJI-UYBDAZJANA-N
|
O(C(=O)C=1C(NCC2=CC=CC=C2)=NC(N3N=C(C=C3C)C)=NC1)CC
| -8.6 | -8.1 | -8 | -8.9 | -9.6 | -8.7 | -5.4 | -7.4 | -9.2 | -6.3 | -8.5 | -7.8 | -7.6 | -9.6 | -7.4 | -8 | -8.6 | -8.8 | -9.1 | -9.7 | -8 | -7.6 | -8.5 | -8.5 | -6.3 | -8.6 | -8.4 | -7.9 | -8.1 | -8.5 | -8.7 | -7.5 | -7.8 | -8.8 | -9.3 | -8.9 | -7.9 | -8.1 | -9.3 | -9.2 | -7.2 | -6.8 | -8.7 | -9.6 | -9.1 | -8.8 | -8.7 | -7.6 | -8.9 | -8.2 | -9.2 | -8.5 | -7.8 | -8.7 | -8.2 | -7.5 | -8.1 | -7.2 | 0.687454 |
NEFVNZSOFGMNHG-LNNLXFCONA-N
|
FC(F)(F)C1(NC(=O)N2C(=NC3=C2C=CC=C3)C1C#N)C4=CC=C(C=C4)C
| -8 | -10.8 | -8.3 | -9.1 | -9.7 | -8.8 | -5.3 | -9.3 | -9.1 | -6.5 | -9 | -7.5 | -7.3 | -8.5 | -6.8 | -7.7 | -9.1 | -8.2 | -9.7 | -9.8 | -9.6 | -6.4 | -8.6 | -9 | -6.9 | -9.3 | -8.3 | -7.5 | -9.5 | -7.5 | -8.6 | -7.8 | -10 | -8.6 | -7.1 | -6.4 | -7.6 | -8 | -9.1 | -8.1 | -7.1 | -8.3 | -8.7 | -10.2 | -9.7 | -8.6 | -8.1 | -9.2 | -8.3 | -7.8 | -10.1 | -7.8 | -9.3 | -7.7 | -8.2 | -10.9 | -8 | -8.7 | 0.704327 |
VRVOWSSSYICXBN-UHFFFAOYNA-N
|
OC=1N(C(O)=C2C1C3CCC2C=C3)C4=CC(OC(=O)C)=CC=C4
| -7.9 | -9.6 | -8.4 | -8.9 | -9.1 | -7.7 | -9.2 | -7.7 | -8.3 | -8.1 | -8.6 | -8.4 | -7 | -8.2 | -7.6 | -8.4 | -8.5 | -8.4 | -8.7 | -9.1 | -8 | -8.3 | -8 | -9 | -8.2 | -8.1 | -9.4 | -7.4 | -9.2 | -7.4 | -8.6 | -7.4 | -7.9 | -10.6 | -8.7 | -8.6 | -8.2 | -8.3 | -8.6 | -8.1 | -7.3 | -8 | -8.8 | -8.9 | -9.1 | -8.4 | -8.8 | -8.8 | -8.7 | -7.5 | -9.3 | -8.6 | -8.3 | -8.8 | -8.1 | -9.8 | -8.5 | -8.6 | 0.506723 |
MXABURPJLOFBEF-MPIMZMORNA-N
|
O(C1=C(C(OC)=CC(C(=O)NC(C2=CC=C(N3C=CN=C3)C=C2)C)=C1)C)C
| -8 | -7.6 | -8.6 | -9.3 | -9.3 | -8.8 | -6.3 | -7.1 | -8.7 | -6.7 | -8.3 | -7.7 | -7.3 | -9.2 | -7.8 | -7.9 | -8.6 | -7.5 | -9.1 | -9.5 | -6.2 | -8.4 | -8.2 | -8.5 | -5.8 | -8.1 | -8.1 | -7 | -8.3 | -7.4 | -8.3 | -8 | -8.7 | -8.7 | -6.8 | -9.2 | -8.5 | -8.4 | -9 | -9.9 | -6.8 | -7.1 | -9.1 | -8.4 | -9.4 | -7.6 | -8.5 | -9.6 | -8.2 | -7.4 | -9.1 | -8.1 | -7.4 | -8.5 | -7.8 | -9.3 | -7.3 | -8.8 | 0.723508 |
RTTNEGHFGTXWDV-XBXBPLPCNA-N
|
O=C(NC1CCCC1)CN(C=2C=C(C=CC2)C(OC)=O)C(=O)CCC(=O)NC3=NOC(=C3)C
| -9.7 | -8.4 | -9.1 | -9.8 | -9.7 | -7.7 | -5.9 | -8 | -9.8 | -8.5 | -7.8 | -8.2 | -8.2 | -9.7 | -8 | -8.8 | -8.8 | -8.7 | -9.6 | -11 | -6.2 | -7.8 | -8.5 | -9.3 | -5.8 | -8.5 | -8.8 | -8.9 | -10.2 | -8.7 | -8.9 | -8.1 | -8.8 | -8.8 | -9 | -8.8 | -9.3 | -8.5 | -9.1 | -11.3 | -7.9 | -8.5 | -10.4 | -10.1 | -9.7 | -9 | -9.9 | -9.2 | -9 | -8.9 | -9.5 | -7.9 | -8.4 | -8.8 | -8.5 | -8.3 | -9.4 | -8.1 | 0.554582 |
QRIHFWVYVVPTKX-PECIQRARNA-N
|
ClC=1C=CC(C2=NN(C(C2)C3=CC=C(OC)C=C3)C4=CC=C(S(=O)(=O)N)C=C4)=CC1
| -9.2 | -8.3 | -9.1 | -9.7 | -9 | -8.7 | -6 | -8.6 | -8.6 | -7 | -7.9 | -8.7 | -8.6 | -8.2 | -8.4 | -8.1 | -9.1 | -8.1 | -10.3 | -10.7 | -6.5 | -8.5 | -9.2 | -9.7 | -6.9 | -8.5 | -8.7 | -7.6 | -5.9 | -7.8 | -8.2 | -8.7 | -8.7 | -9.3 | -8 | -9.6 | -9.3 | -8.7 | -9.1 | -8.5 | -7.2 | -8.7 | -9.9 | -10.2 | -9.8 | -8.9 | -9.7 | -8.5 | -9.7 | -9.6 | -9.7 | -8.6 | -7.7 | -9.6 | -8.6 | -6.6 | -8.7 | -7.6 | 0.637321 |
PXQKAYIIJFWUCX-UHFFFAOYNA-N
|
ClC=1C=C(CNCCC2=CC=3OCOC3C=C2)C=CC1
| -8.5 | -9.3 | -8.4 | -8.6 | -9 | -7.3 | -9.4 | -5.5 | -8.4 | -7.1 | -7.6 | -8.8 | -6.1 | -8.8 | -8 | -6.8 | -8 | -8 | -8.1 | -8.8 | -7.9 | -7.4 | -6.5 | -7.5 | -7.1 | -7.5 | -8.1 | -8.1 | -7.3 | -7.7 | -7.7 | -6.4 | -8.2 | -8.7 | -9 | -7.7 | -7.7 | -7.4 | -8.2 | -9.5 | -6.5 | -6.9 | -7.4 | -8.6 | -8.4 | -7.7 | -8.7 | -8.3 | -8.6 | -7.8 | -8.1 | -8.4 | -7.8 | -8.3 | -7.1 | -9.5 | -7.3 | -8.6 | 0.855923 |
DMGAXKQKMVTKMJ-CSKMVECVNA-N
|
S(=O)(=O)(N(CC1=CC(OC)=C(OC)C=C1)CC=2C=CC(=CC2)C(OC)=O)C=3C=C(C=CC3F)C(=O)NC4=CC=C(OCC)C=C4
| -8.9 | -8.9 | -8.8 | -10 | -10.7 | -9.4 | 0.7 | -8 | -8.9 | -7.9 | -7.8 | -8.4 | -7.8 | -9.3 | -8.6 | -8.3 | -9.9 | -8.9 | -9.6 | -11.4 | -7 | -8.4 | -9 | -10.5 | -2.7 | -8 | -9.1 | -7.9 | -8.2 | -8.2 | -8.6 | -7.9 | -8.3 | -9.4 | -8.1 | -8 | -8.2 | -8.8 | -8.4 | -10.2 | -7.8 | -8.1 | -10.8 | -10.6 | -9.9 | -9.3 | -9.6 | -9.7 | -9.1 | -8.2 | -10 | -8.1 | -8 | -9.8 | -7.8 | -6.5 | -9.2 | -9.1 | 0.186508 |
KQMKSBOOCJPTDH-PKSOQXRJNA-N
|
ClC=1C(NC(=O)COC(=O)C2=CC=C(O)C=C2)=CC(S(=O)(=O)N3CCOCC3)=CC1
| -9.1 | -8.7 | -9.4 | -9.9 | -10.4 | -8.4 | -7.3 | -8.3 | -9.3 | -7.7 | -8.1 | -8 | -8.4 | -8.8 | -8.5 | -8.2 | -9.4 | -9.2 | -9.9 | -11 | -7.9 | -8.4 | -8.6 | -9 | -7.6 | -8.4 | -8.4 | -8.3 | -9.9 | -8.4 | -8.6 | -7.8 | -8.7 | -9.4 | -7.9 | -9.8 | -8.8 | -8.6 | -9.5 | -9.6 | -7.4 | -7.8 | -9.5 | -8.6 | -9.1 | -8.7 | -9.7 | -9.6 | -9.6 | -8.9 | -9.4 | -8.3 | -8 | -8.9 | -8.2 | -9.6 | -8.6 | -8.8 | 0.638503 |
WKPLLVBUQQDINJ-CMLSCEPHNA-N
|
O=C(NC1=C(C(C)(C)C)C=CC=C1)C(CC(C)C(=O)O)C
| -8.2 | -9.2 | -7.8 | -8.3 | -8.8 | -7.2 | -7.9 | -6.6 | -8.7 | -7.5 | -7.9 | -7.1 | -7.2 | -8.2 | -6.5 | -7.1 | -7.4 | -7.9 | -7.3 | -8.5 | -7.8 | -5.6 | -7.3 | -7.6 | -7.9 | -7.8 | -7.5 | -8.3 | -7.6 | -7.6 | -7.4 | -7.7 | -7 | -7.9 | -8.3 | -8.1 | -7.5 | -7.3 | -8.5 | -8.9 | -6.3 | -7.1 | -8 | -7.7 | -8.3 | -8.2 | -7.8 | -8.1 | -8 | -7.3 | -8.4 | -7.7 | -7.3 | -7.9 | -7.3 | -8.6 | -7 | -7.2 | 0.869501 |
WBRFHUJIRMSAGT-DCYBUDGMNA-N
|
S(C=1N(CC=2OC=CC2)C(O)=NN1)CC(=O)NC=3C=CC(C(C)C)=CC3
| -8.8 | -8.8 | -8.4 | -9.4 | -9.2 | -7.7 | -8.4 | -6.7 | -8.4 | -7.5 | -7.8 | -8.3 | -7.2 | -9.3 | -7.9 | -7.3 | -8.5 | -8.8 | -8.9 | -10.4 | -8.3 | -7.7 | -8.6 | -8.7 | -6.3 | -8.1 | -8.5 | -7.7 | -9.1 | -7.5 | -8.2 | -7.7 | -9.5 | -9.5 | -8.1 | -9 | -7.3 | -7.7 | -8.8 | -9.5 | -7 | -7.7 | -9.2 | -8.8 | -8.6 | -8.3 | -8.9 | -8.9 | -8 | -9 | -8.2 | -8.3 | -7.7 | -8.3 | -7.2 | -9.8 | -8.1 | -9.2 | 0.616913 |
DXSHRTXEGIPDCW-UHFFFAOYNA-N
|
S(=O)(=O)(N(CC)CC)C1=CC=2N(CC(=O)N(CC3=CC=CC=C3)CC)C(=O)COC2C=C1
| -8.5 | -8 | -8.5 | -8.3 | -9.4 | -8 | -5.3 | -7.4 | -8.2 | -7.9 | -7.7 | -7.3 | -7.2 | -8 | -7.2 | -7.2 | -8.5 | -8.9 | -8.9 | -9.6 | -5.7 | -6.3 | -8.1 | -8.9 | -6.3 | -7.8 | -7.8 | -6.5 | -8.2 | -7.1 | -8.2 | -8.1 | -7.9 | -7.8 | -7.3 | -7.3 | -6.9 | -7.9 | -8.5 | -8.8 | -7.3 | -7.3 | -9.3 | -8.7 | -8.7 | -8.1 | -8.5 | -8.1 | -8.4 | -7.6 | -8.8 | -8.2 | -7.1 | -8.6 | -8 | -6.8 | -8.1 | -6.6 | 0.575048 |
STZICRGBLZXRCN-UHFFFAOYNA-N
|
ClC1=CC=C(C=2C3=C(OC4=C5N=C(C=CC5=CC=C4)C)N=CN=C3SC2)C=C1
| -8.2 | -8.6 | -8.4 | -10.8 | -9.5 | -8.4 | -6.4 | -7.2 | -10.3 | -6.5 | -8.9 | -7.9 | -7.8 | -9.7 | -7.1 | -8.3 | -9.2 | -7.8 | -9.9 | -10.5 | -7.9 | -8.1 | -9.3 | -9.4 | -6 | -9.3 | -9.4 | -7.5 | -9 | -8.8 | -9.3 | -9.2 | -8.5 | -8.6 | -7.4 | -9.5 | -8.6 | -10.3 | -10.3 | -10.9 | -7.4 | -7.4 | -8.9 | -10.8 | -7.7 | -9 | -10 | -8.2 | -8.7 | -8.2 | -9.4 | -10.3 | -7.6 | -10.6 | -10.1 | -6.5 | -8.5 | -6.7 | 0.337604 |
FYSBUDWLMOAEBD-LBOYIXSDNA-N
|
O=C(N(CC(=O)NC=1C=CC(OC)=CC1)C)C=2C(=NN(C2)C3=CC=CC=C3)C=4C=CC(OC)=CC4
| -9.1 | -8.2 | -8.5 | -9.7 | -10.3 | -7.8 | -5.7 | -8.1 | -9.4 | -7.5 | -8 | -8.3 | -8.5 | -9.8 | -8.6 | -8.2 | -9.9 | -8.5 | -10.8 | -11 | -6.1 | -8.4 | -9.6 | -10.1 | -6.2 | -9.1 | -9.3 | -8.2 | -9.2 | -8.2 | -8.6 | -8.7 | -8.6 | -9.3 | -7.4 | -9.4 | -9.4 | -8.8 | -9.9 | -10.4 | -7.6 | -8.2 | -10.4 | -10.6 | -10.1 | -9.9 | -9.1 | -8.2 | -9.9 | -9.7 | -10.4 | -9.1 | -8.7 | -9.9 | -8.5 | -6.5 | -8.8 | -8.2 | 0.415786 |
GORMLQIUBYYKQV-JLGFQASFNA-N
|
FC=1C=CC(C(=O)NNC(=O)CCC2CCCC2)=CC1
| -9.2 | -9.2 | -8.3 | -9 | -9.1 | -8.4 | -9.2 | -6.7 | -8.2 | -7.8 | -7.5 | -8.7 | -7.3 | -9.6 | -8 | -7.4 | -8.3 | -8.4 | -8.1 | -9.3 | -8.6 | -7 | -7.7 | -8 | -8.7 | -7.9 | -8 | -7.8 | -8.4 | -7.8 | -7.6 | -7.7 | -9 | -9.2 | -9 | -8.6 | -8.4 | -7.2 | -7.8 | -9 | -6.9 | -7.4 | -8.6 | -8.5 | -8.6 | -8.1 | -9.4 | -8.6 | -9.2 | -7.7 | -8.4 | -8.1 | -7.5 | -8.5 | -8 | -9.6 | -7.4 | -8.7 | 0.83156 |
BTGYIKWAZFTXBZ-LNNLXFCONA-N
|
S1C=2CC(CCC2C3=C1N=C(N=C3O)C4=CC5=C(OC4=O)C(OCC)=CC=C5)C
| -9.5 | -11.1 | -9.4 | -10.6 | -9.5 | -9.8 | -9.8 | -7.9 | -9.1 | -8 | -8.9 | -8.9 | -7.6 | -10.8 | -9.8 | -9.3 | -9.5 | -9.3 | -9.8 | -10.1 | -7.6 | -8.1 | -9.2 | -9.9 | -6.4 | -10.1 | -10.1 | -8.7 | -9.1 | -9.6 | -9.2 | -9.4 | -8.8 | -10.2 | -8.1 | -10.6 | -9.4 | -9.1 | -10.2 | -8.7 | -8 | -8.9 | -10.1 | -9.9 | -10.8 | -8.7 | -9.4 | -10.2 | -10.3 | -8.6 | -10.5 | -10 | -8.3 | -10.6 | -9.1 | -9.5 | -9 | -9.6 | 0.494957 |
KZAHSBDLOYZJSV-UHFFFAOYNA-N
|
O1C2CCC1C3=C2C=4N(C=CC4C(=C3)C5=CC=C(OC)N=C5)C
| -8.2 | -9.4 | -9.3 | -10.7 | -9.2 | -8 | -7.3 | -7.8 | -9.8 | -8.6 | -9.3 | -7.4 | -7.6 | -9.9 | -8.7 | -8.5 | -8.6 | -8.7 | -9.2 | -10.2 | -8.8 | -8.4 | -8.2 | -9.2 | -7 | -9.3 | -10.4 | -8.2 | -9.3 | -8.9 | -9.6 | -8.6 | -7.8 | -9 | -10.5 | -8.4 | -8.7 | -8.5 | -9.9 | -10.8 | -7.8 | -8.2 | -9 | -9.3 | -8.8 | -7.9 | -8.6 | -9.4 | -9.3 | -7.6 | -8.9 | -9.1 | -8.9 | -9.1 | -8.3 | -9.9 | -8 | -9.4 | 0.713191 |
GAZQZUYHHOAQMF-DVIAZDKANA-N
|
S1C(C(=O)NC=2C(OC)=CC(NC(=O)C3=CC(OC)=C(OC)C(OC)=C3)=CC2)=CC=C1
| -8.1 | -9.7 | -8.5 | -9 | -9.1 | -8 | -4.6 | -7.2 | -7.2 | -6.8 | -7.8 | -8.2 | -6.6 | -6.8 | -7.6 | -7.9 | -8 | -7.6 | -7.5 | -8.5 | -5.9 | -6.4 | -7.8 | -8.3 | -5.6 | -8 | -7.4 | -7.8 | -6.8 | -7.2 | -7.5 | -7.8 | -7.9 | -7.5 | -7.2 | -8 | -7.5 | -7.5 | -7.9 | -8.5 | -6.6 | -7.4 | -8.3 | -8.1 | -6.8 | -7.7 | -8.2 | -8.4 | -8.6 | -7 | -8.8 | -7.7 | -7.4 | -8.3 | -7.8 | -8.2 | -7.7 | -8.2 | 0.540528 |
LWESVAXZNLNFCM-HXTKINSTNA-N
|
S(=O)(=O)(NC=1C=C2C(OC(=C2C(OCCCC)=O)C)=CC1)C=3C=4C=5C(NC(=O)C5C=CC4)=CC3
| -10.2 | -9.9 | -9.9 | -10.3 | -11.8 | -10.2 | -9 | -7.5 | -10.2 | -8.8 | -9.1 | -8.1 | -8.6 | -11.1 | -9.7 | -9.8 | -9 | -9.7 | -10.3 | -11.3 | -7.4 | -8.4 | -9.5 | -10.6 | -6.7 | -9.5 | -9.4 | -9.4 | -9.8 | -9.3 | -9.9 | -9.5 | -9.4 | -10 | -8.8 | -9.8 | -9.9 | -9.2 | -10 | -11.3 | -7.5 | -8.1 | -10.1 | -9.4 | -9.5 | -9.8 | -10.5 | -10.4 | -9.7 | -8.6 | -9.1 | -10.5 | -7.9 | -10.7 | -9.5 | -9.2 | -8.1 | -9.6 | 0.27807 |
SQSNDWPPWFTMBS-UYBDAZJANA-N
|
O=C(NC1CCCCCC1)COC(=O)CC2=CC(OC)=C(OC)C=C2
| -7.3 | -8.5 | -8.5 | -8.7 | -8.9 | -7.5 | -8.4 | -6.8 | -8.8 | -7.2 | -7.2 | -8.2 | -6.9 | -8 | -7.3 | -7.3 | -8.2 | -8.7 | -8 | -8.7 | -8.7 | -6.7 | -7.2 | -8.1 | -7.4 | -7.5 | -8.4 | -7.7 | -7.8 | -7.2 | -7.5 | -6.9 | -8.3 | -8.5 | -8.1 | -8.1 | -7.5 | -7.8 | -7.8 | -9.2 | -6.5 | -6.5 | -8.5 | -7.7 | -8.7 | -7.5 | -8.2 | -8.8 | -8.5 | -7.6 | -7.9 | -8.7 | -7.6 | -8 | -7.3 | -8.8 | -7.4 | -8.3 | 0.604997 |
VTRLUKRITUOFKO-DVIAZDKANA-N
|
O=C(NCC1=CC=CC=C1)C2=CC(NC(=O)C=3C=CC(OC)=CC3)=CC=C2
| -9.7 | -10.5 | -9.2 | -10.3 | -10.4 | -9 | -6.6 | -7.8 | -9.6 | -8.5 | -9 | -9.5 | -7.8 | -10.2 | -9.5 | -8.5 | -9.8 | -9.2 | -9.6 | -10.7 | -7.4 | -8.3 | -8.5 | -9.5 | -6.8 | -9.1 | -9.3 | -8.4 | -9.4 | -8.5 | -9 | -8.5 | -9.6 | -10.1 | -8.7 | -9.9 | -9.8 | -8.8 | -9.8 | -11.2 | -8.1 | -8.5 | -10.3 | -10.1 | -9.9 | -9 | -10.5 | -10.4 | -10.2 | -9.2 | -9.6 | -9.6 | -8.5 | -10 | -8.6 | -10.8 | -8.7 | -10 | 0.701001 |
OUCDUCMLSFUMJU-UHFFFAOYNA-N
|
O1CCN(CCCNC=2N3C(=NC=4C3=CC=CC4)C(=C(C2CCC)C)C#N)CC1
| -8.3 | -7.9 | -7.2 | -8.7 | -8.3 | -7 | -5.5 | -7.5 | -9.2 | -7.5 | -7.5 | -7.2 | -7.4 | -8.6 | -7 | -7.9 | -8.4 | -8 | -8.5 | -9.8 | -7.2 | -6.9 | -8.9 | -8.8 | -5.7 | -8 | -7.5 | -7.4 | -7.5 | -8.4 | -8.4 | -7.3 | -7.7 | -7.6 | -7.2 | -8.2 | -7.8 | -8.1 | -8.9 | -9.5 | -6.8 | -6.9 | -8.5 | -9 | -7.8 | -7.7 | -8.7 | -7.7 | -8.8 | -7.4 | -8.4 | -8.9 | -6.8 | -8.8 | -8.3 | -6.7 | -7.5 | -6.3 | 0.621486 |
CDGUQXFCQLWQEC-RIODBKRWNA-N
|
OC1=NNC(=C1C)C(=O)N/N=C\C=2C=CC(OC)=CC2
| -6.9 | -8.7 | -8.2 | -8.9 | -8.3 | -7.3 | -7.2 | -7 | -8.7 | -7.4 | -7.6 | -7.8 | -7.2 | -8.3 | -8 | -7.7 | -7.9 | -8.2 | -8.2 | -9.4 | -7.6 | -6.8 | -7 | -7.9 | -7.3 | -7.3 | -8.5 | -7.4 | -7.8 | -7.3 | -7.7 | -6.5 | -7.4 | -7.8 | -8.6 | -7.9 | -7.3 | -6.8 | -8.1 | -9.7 | -6.3 | -7.3 | -7.2 | -8.2 | -8.1 | -8.1 | -7.4 | -7.6 | -8 | -7.5 | -8.1 | -8.4 | -7.1 | -8.8 | -7.2 | -8 | -7.3 | -6.8 | 0.575756 |
FSBTYWBFOYSCQM-WYUMXYHSNA-N
|
O=C(NC=1C=C(N)C=CC1)C=2C(=CC=CC2)C
| -8 | -9.4 | -8.3 | -8.1 | -8.7 | -7.6 | -8.5 | -6.1 | -9 | -8 | -8.2 | -8.6 | -6.6 | -9.2 | -7.8 | -7.1 | -7.6 | -8.3 | -7.6 | -9.1 | -8.2 | -7.5 | -7.5 | -7.5 | -8.2 | -7.7 | -8.4 | -8.5 | -7.8 | -7.2 | -7.9 | -7.3 | -8.3 | -8.7 | -9.3 | -8 | -7.8 | -7.3 | -8.9 | -10.1 | -6.3 | -6.7 | -8.1 | -8.2 | -8.3 | -8.2 | -8.9 | -7.8 | -8 | -7.6 | -8.3 | -8.6 | -7.6 | -8.2 | -7.8 | -8.6 | -7.3 | -8.1 | 0.773494 |
DQWDMCWMDQSIFY-IEJAXPBYNA-N
|
S1C(=C(C(C(=O)NNC(=S)NCC2OCCC2)=C1)C3=CC=CC=C3)C
| -8.2 | -6.9 | -8.4 | -8.8 | -8.9 | -8 | -8.4 | -7.4 | -8.2 | -7.7 | -7.8 | -6.8 | -6.8 | -8.1 | -7.2 | -7.5 | -7.6 | -8 | -8.8 | -8.8 | -7.3 | -6.8 | -7.3 | -7.5 | -7.2 | -8.2 | -7.4 | -8 | -7.7 | -7.3 | -8.1 | -7 | -7.8 | -8.6 | -8.5 | -8.7 | -7.3 | -7.4 | -8.4 | -10.4 | -5.9 | -7.3 | -8 | -8.1 | -8 | -7.9 | -8 | -6.9 | -8.7 | -7.9 | -8.8 | -8.3 | -6.6 | -8.1 | -6.9 | -8.6 | -7.9 | -8.8 | 0.566408 |
LOVLULPFVJNBSO-UHFFFAOYNA-N
|
FC1=C(C=2OC(N3CC(CC(C3)C)C)=C(N2)C#N)C=CC=C1
| -8.3 | -8.1 | -8.1 | -8.9 | -9 | -8.2 | -8.6 | -6.9 | -9.3 | -7.8 | -8.3 | -7.4 | -7.1 | -9.4 | -8.2 | -8.2 | -8.2 | -8.4 | -8.7 | -9.7 | -8.3 | -7.2 | -8.3 | -8.4 | -8.2 | -8.1 | -9 | -7.2 | -8.9 | -9.2 | -8.4 | -8.5 | -8.6 | -8.6 | -9.1 | -8.7 | -7.5 | -7.8 | -8.5 | -10 | -7 | -7.8 | -9.1 | -9.1 | -8.8 | -7.7 | -8.8 | -8.3 | -8.8 | -8 | -9.1 | -8.2 | -8.1 | -8.9 | -8.5 | -8.5 | -8.4 | -7.4 | 0.845249 |
WTJWQQBNJLJQTP-DVIAZDKANA-N
|
BrC=1C(NC(=O)CN2C(=O)C(NC2=O)CC=3C=4C(NC3)=CC=CC4)=CC=CC1
| -9.5 | -10.2 | -10 | -10.4 | -10.3 | -9.1 | -8.8 | -7.9 | -10.2 | -8.3 | -9.1 | -9.9 | -8 | -9.9 | -9.6 | -9.2 | -9.2 | -9.7 | -10.5 | -10.8 | -8.5 | -8.2 | -9.4 | -10 | -7.2 | -9.1 | -9.6 | -8.7 | -10.2 | -8.6 | -9.2 | -8.7 | -9.9 | -10.4 | -9.4 | -9.7 | -10 | -8.4 | -9.3 | -11 | -7.5 | -8.5 | -9.9 | -10.6 | -10.4 | -9.1 | -10.2 | -9.9 | -9.8 | -9.8 | -10.6 | -9.1 | -9.9 | -9.6 | -8.3 | -10.5 | -8.6 | -9.4 | 0.531695 |
XATUYNYKDFYZMG-UHFFFAOYNA-N
|
O1C2=NN(C(=O)C2=CC3=C1C(OC)=CC=C3)C4=CC=CC=C4
| -8.3 | -11.2 | -9 | -9.7 | -9.4 | -8.8 | -9.7 | -7.5 | -8.6 | -8.5 | -7.8 | -9.1 | -7.4 | -9.9 | -9.7 | -8.7 | -8.6 | -9.1 | -8.9 | -9.7 | -8.5 | -7.5 | -8.1 | -8.7 | -8.9 | -8.6 | -9.6 | -7.9 | -9.4 | -8.1 | -9.1 | -8.7 | -9.3 | -10.8 | -9.6 | -8.9 | -7.9 | -8.1 | -9.7 | -8.6 | -7 | -8 | -9.6 | -9 | -8.8 | -9.4 | -9.6 | -8.9 | -9 | -7.9 | -9.4 | -8.7 | -8.3 | -9.4 | -8.8 | -9.5 | -8.4 | -8.2 | 0.569431 |
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