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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
IZDLWDMGIRBDIA-ONNFQVAWNA-N
|
OC1(CCN(CC1)C)C#C/C=C/OC
| -5.8 | -6.5 | -6.4 | -6.3 | -5.9 | -5.6 | -5.8 | -4.9 | -6.1 | -5.5 | -5.5 | -6.6 | -5.3 | -6 | -6.3 | -5.6 | -5.8 | -6.1 | -5.9 | -6 | -6.1 | -5.3 | -5.5 | -5.6 | -5.9 | -5.6 | -6.3 | -5.5 | -5.9 | -5.4 | -5.8 | -5.4 | -5.9 | -6.3 | -6.9 | -5.6 | -5.8 | -5.2 | -5.9 | -6.6 | -4.9 | -5.7 | -5.9 | -5.9 | -6.2 | -5.7 | -5.9 | -6 | -5.4 | -5.7 | -6.4 | -6 | -5.7 | -5.8 | -5.5 | -6.3 | -5.3 | -6.6 | 0.491237 |
FTTRARDKZPWKFX-PKSOQXRJNA-N
|
FC1=C(NC(=O)C2=NOC3=C2CC(C(C)(C)C)CC3)C=CC(F)=C1
| -9.2 | -10.2 | -9.1 | -10.4 | -10.1 | -8.2 | -9.1 | -7.8 | -10 | -8 | -8.6 | -8.4 | -8 | -9.8 | -8.3 | -8.7 | -9.4 | -9.4 | -9.4 | -10.1 | -9.3 | -8 | -8.7 | -9.3 | -7.4 | -9.3 | -9.3 | -7.8 | -9.7 | -8 | -9.1 | -9.2 | -9.9 | -9.3 | -10.1 | -8.7 | -8.5 | -8.7 | -10.2 | -10.2 | -7.9 | -8.6 | -9.8 | -9.2 | -9.8 | -8.6 | -9.5 | -9.4 | -9.5 | -8.7 | -9.8 | -8.7 | -8.6 | -10.5 | -9.3 | -9.4 | -9.2 | -9.9 | 0.887817 |
SFBODOKJTYAUCM-UHFFFAOYNA-N
|
C=1(C(C=2C=CC(=CC2OC1)OC(C)C)=O)C3=CC=CC=C3
| -9.2 | -10.3 | -8.7 | -10 | -9.3 | -8.5 | -9.5 | -6.8 | -7.8 | -7.3 | -8.1 | -10 | -7.6 | -9.8 | -9.2 | -7.6 | -8.1 | -8.6 | -8.7 | -9.5 | -8.9 | -7.4 | -7.7 | -7.7 | -8.2 | -8.3 | -9.1 | -7.1 | -9.2 | -8.3 | -8.7 | -8.2 | -9.1 | -9.7 | -8.7 | -8.6 | -8 | -7.6 | -8.8 | -7.9 | -6.9 | -7.4 | -8.8 | -8.4 | -9.1 | -8.8 | -9.8 | -8.4 | -9.1 | -7.6 | -8.5 | -8.2 | -8 | -9.2 | -8.2 | -10.5 | -8.2 | -8.4 | 0.719754 |
BPQXVNLXHZYSPG-GHXNOFRVNA-N
|
S1C=2C(N=C1/N=C\N(C)C)=CC=C(OC)C2
| -6.8 | -7.1 | -7 | -6.6 | -6.6 | -6 | -6.6 | -5.2 | -6.7 | -6.5 | -6.2 | -6.6 | -6.4 | -6.5 | -5.6 | -6.1 | -5.9 | -5.9 | -6.6 | -6.8 | -6.8 | -6.1 | -5.9 | -6.3 | -6.6 | -6.3 | -7.5 | -6.6 | -6.6 | -5.9 | -6.3 | -6.1 | -7 | -7.1 | -6.6 | -6.7 | -6.4 | -6 | -6.8 | -7.4 | -5.4 | -6.1 | -6.6 | -6.2 | -6.8 | -5.9 | -6.4 | -6.1 | -6.7 | -6.4 | -6.9 | -6.7 | -6.2 | -6.5 | -6.1 | -6.8 | -6.1 | -6.4 | 0.605762 |
OQZHWXPRMUYGEB-UHFFFAOYNA-N
|
S(=O)(=O)(NC1CCCCC1)C=2C=C3SC(SC)=NC3=CC2
| -7.6 | -8.6 | -7.4 | -8.5 | -8.2 | -7.8 | -8.2 | -6.3 | -7.9 | -7.3 | -6.7 | -7.6 | -6.7 | -8.4 | -7 | -7.3 | -8.2 | -8 | -7.6 | -8.8 | -7.4 | -6.3 | -7.6 | -8.1 | -6.3 | -7 | -7.7 | -6.9 | -8.2 | -7.1 | -7.4 | -7.1 | -7.9 | -8.7 | -8 | -8.4 | -7.6 | -7.1 | -7.9 | -8.8 | -6 | -7.2 | -8.2 | -8.1 | -8.3 | -7.3 | -8.2 | -7.6 | -7.8 | -7.3 | -8.2 | -7.6 | -6.9 | -7.7 | -7.2 | -9.5 | -7.6 | -8.1 | 0.862119 |
QYVHPITUKBNDGT-UHFFFAOYNA-N
|
BrC1=C(Cl)C=2C(OC1=O)=CC(N(CC)CC)=CC2
| -7.3 | -8.6 | -7.3 | -7.7 | -7.5 | -6.7 | -7.2 | -5.9 | -7 | -7 | -7 | -5.9 | -6.2 | -8 | -6.9 | -6.5 | -6.7 | -7.1 | -7.4 | -8.6 | -7.7 | -6.3 | -6.9 | -7.2 | -7.7 | -7.1 | -8.4 | -7.1 | -7.1 | -6.9 | -7.3 | -7.1 | -7 | -8 | -7.2 | -6.8 | -6.9 | -6.7 | -7.8 | -8.8 | -5.7 | -6.8 | -7.3 | -6.8 | -7.8 | -6.7 | -7.9 | -6.7 | -7.2 | -6.6 | -7.5 | -7.4 | -7.3 | -7.2 | -7 | -8.1 | -6.5 | -6.8 | 0.795948 |
BPECMASLXQFQDL-XQMQJMAZNA-N
|
FC1=CC(NC(=O)NC=2N=CC=C(C2)C)=CC=C1
| -8.7 | -9.5 | -9.1 | -8.7 | -8.7 | -8.1 | -8.9 | -6.8 | -7.4 | -7.8 | -7.3 | -8.9 | -7.8 | -8.1 | -8.4 | -7.5 | -8.8 | -8.5 | -8.2 | -9.3 | -9 | -7 | -7.4 | -7.8 | -8.1 | -8 | -8 | -7.3 | -8.3 | -7.7 | -8 | -8.1 | -8.6 | -9.6 | -8.7 | -8.1 | -7.6 | -7.2 | -8.1 | -9.7 | -7 | -7.6 | -8.3 | -8 | -8.5 | -8.3 | -9 | -8.7 | -8.8 | -8 | -8.9 | -7.9 | -8.1 | -8.8 | -8.5 | -9.2 | -7.9 | -9 | 0.85334 |
JVPKVEYRQGOPSJ-UHFFFAOYNA-N
|
S(=O)(=O)(NC1=C(N(N=C1C)C2=CC=C(F)C=C2)C)C=3C=C4C(=CC3)C=CC=C4
| -10.5 | -11.1 | -9.8 | -10.5 | -10.6 | -9.7 | -10.2 | -8.1 | -11.4 | -9 | -9.2 | -9.4 | -9.1 | -10.4 | -9.9 | -9.3 | -9.9 | -9.7 | -11.2 | -11.7 | -9.2 | -8.9 | -9.9 | -10.6 | -7.6 | -9.6 | -10 | -8.5 | -10.7 | -8.8 | -9.6 | -9.5 | -9.8 | -10 | -9.2 | -10 | -10.1 | -9.6 | -10.1 | -11.9 | -8.3 | -9.1 | -10.8 | -11.1 | -11.1 | -10.1 | -11.1 | -11.3 | -9.7 | -10.1 | -10.5 | -9.7 | -9.2 | -10.4 | -9.1 | -12.3 | -9.9 | -9.3 | 0.549993 |
GFXMHVLZPZZRJG-MPIMZMORNA-N
|
S(=O)(=O)(N(C1=CC=C(F)C=C1)CC(=O)NCC2OCCC2)C=3C=C(OC)C(OC)=CC3
| -9 | -7.5 | -8.4 | -8.3 | -8.4 | -7 | -5.4 | -7.3 | -9.1 | -6.6 | -7.7 | -7.1 | -7.4 | -7.4 | -6.4 | -8.1 | -8.2 | -8.2 | -9.2 | -9.5 | -7.3 | -6.5 | -8.1 | -8 | -5.4 | -8 | -7.4 | -8 | -8.7 | -8.1 | -7.6 | -7.2 | -7.4 | -8 | -9.1 | -8 | -7.2 | -6.9 | -8.5 | -10.1 | -7 | -7.1 | -8.6 | -8.6 | -9.2 | -8.4 | -7.7 | -7.9 | -7.7 | -8.1 | -8.9 | -7.2 | -7.7 | -7.6 | -7.5 | -8.6 | -8.1 | -6.9 | 0.627745 |
FTSUPYGMFAPCFZ-KVSREPDTNA-N
|
N1([C@H]2[C@H](CCC1)CC3=NNC=C3C2)CCC
| -6.8 | -7.5 | -7.5 | -7.6 | -7.5 | -7.1 | -7.5 | -6.1 | -7.8 | -7.3 | -6.9 | -6.1 | -6.1 | -7.1 | -7.1 | -6.8 | -6.3 | -6.5 | -7.4 | -8.2 | -7.2 | -6.4 | -7.3 | -6.9 | -7.4 | -7.3 | -7.4 | -7.6 | -6.6 | -6.5 | -7.1 | -6.5 | -7.1 | -6.6 | -7.5 | -7 | -6.8 | -6.4 | -7.6 | -8.5 | -5.5 | -6.3 | -7.1 | -7 | -7.5 | -6.4 | -7.6 | -6.9 | -7 | -5.9 | -7.2 | -7.3 | -6.1 | -7.3 | -6.6 | -7.5 | -6.3 | -6.6 | 0.824727 |
AGVVWRLITSDYFI-XBTAAFKLNA-N
|
S(C=1N(N=NN1)C2CCCCC2)CC(=O)NC=3C=C(NC(=O)C=4OC=CC4)C=CC3
| -9.7 | -9.7 | -10.1 | -10.4 | -10.1 | -9.1 | -8.1 | -8 | -10.4 | -8.2 | -8.5 | -9.4 | -8 | -10 | -9.2 | -9.2 | -10.4 | -9.5 | -9.6 | -10.5 | -6.8 | -9.3 | -9.6 | -9.1 | -8 | -8.8 | -9 | -8.8 | -10 | -8 | -8.5 | -7.9 | -9.4 | -10 | -9.1 | -9.8 | -9.3 | -8.8 | -10 | -10.3 | -7.7 | -8.5 | -10 | -10.1 | -9.6 | -9 | -9.2 | -9.9 | -9.7 | -9 | -9.1 | -9.3 | -8.6 | -9.9 | -8.1 | -10.4 | -8.9 | -10.4 | 0.552863 |
ZLUXQEMARSLVRO-UHFFFAOYNA-N
|
O1C(CN(C=2N=C(N=C3C2C=CC=C3)C4=CC=CC=C4)CC1C)C
| -8.8 | -8.8 | -8.1 | -10 | -9.6 | -8.4 | -5.6 | -7.9 | -11.2 | -6.9 | -9.5 | -8.2 | -8.5 | -9.5 | -8.6 | -8.3 | -9.5 | -8.5 | -9.7 | -10.9 | -6.5 | -7.7 | -9.6 | -10.1 | -6.3 | -9.6 | -8.7 | -8 | -6.5 | -8.4 | -10.4 | -9.2 | -7.8 | -8.9 | -11.9 | -8.6 | -8.1 | -8.2 | -9.8 | -11.6 | -7.4 | -7.7 | -9.2 | -10.9 | -9.4 | -9.5 | -9.5 | -8.7 | -10 | -8.9 | -9.9 | -9.5 | -8.1 | -10.3 | -9.3 | -6.8 | -8.6 | -7.2 | 0.717628 |
MIEVBZOYXJADIM-UHFFFAOYNA-N
|
S1C(C(N2CCC3(OCCO3)CC2)C4=CC(OC)=C(OC)C(OC)=C4)=C(O)N5N=C(N=C15)C
| -7.6 | -7.7 | -7.8 | -8 | -8 | -7.6 | -5.3 | -7.3 | -8.5 | -5.6 | -7.1 | -7.2 | -7 | -8.1 | -6.8 | -7.6 | -8.9 | -7 | -9.6 | -9.4 | -5.7 | -6.6 | -8 | -8.5 | -6.2 | -7.8 | -7.1 | -7.7 | -5.6 | -6.9 | -8 | -8.1 | -6.6 | -8.1 | -7.1 | -6.3 | -8 | -7.6 | -8.1 | -7.4 | -7 | -7.5 | -7.3 | -9.1 | -6.6 | -8.1 | -8.5 | -7.7 | -8.5 | -8.9 | -7.7 | -9.1 | -7.2 | -8.1 | -7.8 | -5.2 | -8.9 | -6.4 | 0.575568 |
TWUJXLORHMDNAN-ARKZRILENA-N
|
C=1C=CC=C(N(S(=O)(=O)C2=CC=C3C=4C2=CC=CC4C(N3)=O)C)C1C(O)=O
| -9 | -9.7 | -7.2 | -9.9 | -9.5 | -9.1 | -8.4 | -7.7 | -10.6 | -7.2 | -8.8 | -8.6 | -8.3 | -10.6 | -8.3 | -9.2 | -8.7 | -7.6 | -10.6 | -11.6 | -9.4 | -7.3 | -8.6 | -9.4 | -8.9 | -9.3 | -9.3 | -9.4 | -10 | -9.1 | -10 | -8.8 | -7.8 | -7.7 | -9.1 | -7.1 | -7.9 | -8.8 | -9.9 | -11 | -7.4 | -7.4 | -10 | -9.6 | -9.6 | -9.6 | -9.6 | -8.9 | -8.7 | -8.2 | -9.3 | -8.9 | -8.6 | -9.5 | -8.7 | -10.4 | -8.2 | -8.1 | 0.72201 |
RULLULHXQRMGMI-UHFFFAOYNA-N
|
O(C(=O)C=1C=2C(N3C1CCC3)=CC=C(O)C2)CC
| -7.1 | -7.2 | -6.5 | -8.5 | -7.9 | -8 | -7.3 | -6.5 | -7.8 | -7.1 | -7.3 | -6.6 | -7 | -8.6 | -6.6 | -6.9 | -7 | -7.6 | -7.7 | -8 | -7.3 | -7.5 | -7.5 | -7.3 | -7 | -7.8 | -8.4 | -7.1 | -7.3 | -7.1 | -7.6 | -7.3 | -7 | -7 | -8.5 | -7.4 | -7 | -6.7 | -7.9 | -9.1 | -5.9 | -6.8 | -7.3 | -7.3 | -7.2 | -6.8 | -7.1 | -8 | -7.3 | -6.9 | -7 | -8.3 | -6.4 | -8 | -7.3 | -7.7 | -6.4 | -6 | 0.826797 |
PRSDSEXRDGXJPO-QWOVJGMINA-N
|
O(C(=O)C=1C(NC=2C=CC(N(C)C)=CC2)=NC(N3N=C(C=C3C)C)=NC1)CC
| -8.1 | -6.8 | -8 | -9.1 | -8.6 | -7.5 | -2.7 | -7 | -8.5 | -6.2 | -8.4 | -7.1 | -7.1 | -8.8 | -7.5 | -7.5 | -8.4 | -9 | -8.7 | -10 | -5.8 | -7 | -8.4 | -9.6 | -5.9 | -8 | -7.8 | -6.3 | -5.5 | -7.6 | -8.5 | -7.5 | -7.3 | -7.5 | -9.5 | -8 | -7.8 | -7.8 | -8 | -10.6 | -7 | -6.9 | -8.8 | -9.3 | -6.9 | -8.4 | -8.7 | -7.5 | -9 | -7.4 | -9.1 | -8.1 | -7.6 | -8.6 | -7.9 | -6 | -8.2 | -6.6 | 0.657007 |
IMRKMKYZFYGVNV-UHFFFAOYNA-N
|
S(C1=NN2C(=NN=C2C=C1)C3=CC(F)=CC=C3)CC=4OC(=CC4)C(OC)=O
| -9.5 | -9.9 | -9.1 | -10.2 | -10.2 | -9 | -8.7 | -8.2 | -9.8 | -8.5 | -8.8 | -8.4 | -8 | -9.6 | -9.5 | -8.4 | -9.4 | -8.6 | -9.5 | -10.5 | -8.9 | -7.6 | -8.8 | -9.2 | -7.1 | -8.9 | -9.4 | -7.7 | -9.7 | -9.8 | -9.9 | -8 | -9.5 | -9.2 | -9.4 | -9.2 | -8.7 | -9 | -9.7 | -10.8 | -7.7 | -8.1 | -9.7 | -9.7 | -9.4 | -9 | -10 | -9 | -9.8 | -9 | -9.8 | -9.2 | -8.6 | -9.9 | -8.3 | -10 | -9.4 | -9.3 | 0.38395 |
VAWUOZIMUBLOFU-LBOYIXSDNA-N
|
O1C(C2=NC=3C(N=C2C=4OC=CC4)=CC=C(C3)C(=O)NC5=CC=C(N6CCOCC6)C=C5)=CC=C1
| -8.2 | -10.9 | -9.4 | -10.4 | -11.2 | -9.9 | 0.4 | -9.2 | -8.7 | -7.7 | -8.7 | -9.3 | -8.2 | -8.6 | -9 | -9.2 | -8.5 | -10 | -9 | -9.8 | -7.2 | -8.2 | -9.5 | -9.7 | -6.7 | -9.3 | -9 | -9.1 | -6 | -8.2 | -9.1 | -9.3 | -10.1 | -11.5 | -9.4 | -9.3 | -9.4 | -9.2 | -10.5 | -9.9 | -7.6 | -9 | -10.6 | -9.7 | -10 | -9.8 | -10.9 | -10.9 | -9.8 | -7.5 | -10.3 | -9.6 | -8.6 | -9.7 | -8.9 | -7.5 | -9.3 | -9.3 | 0.378602 |
XBAIEEJJCJHBDL-HXTKINSTNA-N
|
FC1=CC=C(C=2N=C3OC=CN3C2C=4N=C(N=CC4)NC(C5=CC=CC=C5)C)C=C1
| -10.2 | -9.2 | -10.4 | -11.3 | -11.3 | -9.3 | -6.6 | -8.1 | -10.9 | -9.4 | -9.1 | -8.9 | -8.5 | -9.7 | -8.5 | -9.6 | -10.6 | -8.7 | -11 | -12.2 | -7.4 | -9 | -9 | -9.9 | -6.8 | -9.4 | -9.8 | -9.7 | -8 | -8.9 | -9.7 | -9 | -9.2 | -9.8 | -9.6 | -8.9 | -9.4 | -9.2 | -10.8 | -12.5 | -8 | -8 | -10.3 | -10.9 | -10 | -9.3 | -10.2 | -9.5 | -10.7 | -10.3 | -10.4 | -10.5 | -7.8 | -11 | -9 | -9.2 | -9.1 | -8.1 | 0.430661 |
AGWFGPCZMMBBOZ-XBTAAFKLNA-N
|
S1C(C(=O)NC=2C(OCC)=CC(NC(=O)C=3OC=CC3)=C(OCC)C2)=CC=C1
| -8 | -7.6 | -7.8 | -8.2 | -8.1 | -8 | -7 | -6.7 | -7.7 | -6.2 | -7.3 | -7.2 | -7.2 | -7.4 | -6.7 | -7.2 | -8.1 | -8.1 | -8 | -8.9 | -5.4 | -6 | -7.3 | -7.8 | -5.5 | -7.4 | -7.5 | -6.1 | -8.6 | -8.1 | -7.4 | -7.3 | -7 | -7.7 | -7 | -7.3 | -6.8 | -7.5 | -8.3 | -7.7 | -6.4 | -7 | -7.2 | -8 | -7.1 | -7.4 | -7.9 | -7.5 | -8.3 | -7.1 | -8 | -7.9 | -7 | -7.8 | -7 | -7.7 | -7.1 | -7.2 | 0.57474 |
NWVQGFFBLLOLET-HCKMINDGNA-N
|
S1C=2N(C(=O)C(C(=O)NC=3C=CC(=CC3)CC)=CN2)CC1
| -8 | -9.3 | -8.4 | -8.7 | -9 | -7.7 | -9.7 | -7.5 | -8.1 | -7.1 | -7.7 | -8.9 | -7.4 | -8.6 | -8.7 | -7.8 | -8.2 | -8.4 | -8.2 | -9.5 | -7.7 | -7.7 | -7.5 | -7.8 | -6.4 | -7.8 | -8.5 | -7.1 | -8.7 | -7.7 | -7.9 | -7.6 | -8.2 | -9 | -7.5 | -8.2 | -7.5 | -7.3 | -8.2 | -7.7 | -6.8 | -7.8 | -8.4 | -8.3 | -8.4 | -7.8 | -8.7 | -8.3 | -8.1 | -8.1 | -8.1 | -8 | -7.9 | -8.6 | -7.3 | -8.4 | -7.5 | -8.9 | 0.882484 |
VBLQQVZWDKIYLH-MJGQVGIZNA-N
|
OC1=NC=2C(C=C1CN(C(=O)NC3CCCCC3)CCCN(CC)CC)=CC=C(C2C)C
| -8.3 | -7.8 | -8 | -9.2 | -8.9 | -7.9 | -5.7 | -7 | -9.6 | -7.8 | -8 | -7.2 | -6.7 | -8.3 | -8.1 | -8.1 | -9 | -7.7 | -9.8 | -9.6 | -6 | -7.2 | -8.7 | -8.5 | -5.5 | -7.8 | -8.1 | -7.3 | -7.8 | -7.8 | -8 | -7.7 | -8.4 | -7.7 | -7.5 | -8.3 | -8 | -8.2 | -7.8 | -9.7 | -7 | -7.8 | -9.5 | -9.1 | -9.3 | -8.3 | -9 | -7.9 | -8.6 | -8.2 | -10.2 | -7.7 | -7.3 | -8.6 | -7.6 | -8 | -8 | -6.6 | 0.566892 |
FTLDJPRFCGDUFH-UHFFFAOYNA-N
|
C(N(C(CC1=CC=CC=C1)(C)C)C)(CN(CC(N(C(CC2=CC=CC=C2)(C)C)C)=O)CCO)=O
| -7.6 | -8 | -7.9 | -8.2 | -8.9 | -6.8 | -5.6 | -7.2 | -9 | -5.6 | -7.4 | -7.6 | -6.6 | -8.3 | -7.7 | -8.2 | -9.6 | -8.4 | -8.8 | -9.2 | -4.7 | -7.1 | -8.8 | -8.6 | -5.9 | -8.2 | -8.1 | -8.1 | -7.9 | -7.1 | -7.7 | -7.2 | -9.2 | -9.3 | -7.1 | -8 | -7.4 | -7.6 | -7.8 | -9.9 | -6.6 | -7.5 | -8.9 | -9.4 | -8.8 | -8.4 | -9 | -8.1 | -8.3 | -8.2 | -8.8 | -8.6 | -7.5 | -8.9 | -7.7 | -8 | -7.7 | -9.2 | 0.520578 |
GGIHBWIFOBNXSB-JBVIFLSCNA-N
|
S(CC(=O)C1=C(N(C(=C1)C)CCC2=CC=C(OC)C=C2)C)C3=NC(O)=CC(=N3)N
| -8.5 | -9.5 | -8.6 | -9.5 | -9.3 | -8.4 | -7.2 | -7.9 | -9.7 | -7.7 | -8.3 | -8.7 | -7.2 | -9.4 | -9 | -7.9 | -8.5 | -8.2 | -9.1 | -9.9 | -7.4 | -7.5 | -8.2 | -9.1 | -7.5 | -8.2 | -8.9 | -8 | -9.2 | -8.1 | -9 | -8.2 | -8.8 | -8.9 | -8 | -8.9 | -8.2 | -8.1 | -9 | -9.4 | -7.6 | -7.6 | -9.4 | -8.4 | -9.1 | -8.3 | -9.2 | -9.1 | -9.3 | -9 | -9.3 | -7.9 | -8.1 | -8.9 | -7.8 | -10.2 | -8.5 | -9.2 | 0.331896 |
AVTUBSGAHOSVNO-UYBDAZJANA-N
|
S(=O)(=O)(N1C=2C(CC1)=CC=CC2)C=3C=C(C(F)=CC3)C(=O)NCCC
| -9.3 | -10.6 | -9 | -9.8 | -9.5 | -8.2 | -9 | -7.4 | -9.5 | -7.7 | -8.5 | -7.7 | -7.5 | -9.9 | -7.8 | -8.2 | -8.9 | -7.9 | -9.2 | -10 | -8 | -7.4 | -8.3 | -8.9 | -8 | -8.3 | -8.4 | -8.1 | -9.6 | -9.2 | -7.9 | -8.7 | -8.9 | -8.9 | -8.4 | -8.9 | -8.8 | -8.3 | -9.1 | -10 | -7.1 | -7.8 | -9.2 | -9.3 | -9.9 | -8.6 | -8.5 | -8.7 | -9.3 | -8.5 | -9.4 | -9.7 | -8.3 | -9.1 | -8.7 | -10.3 | -7.8 | -9.3 | 0.88933 |
JTDITLZRBXKAEL-LELJVTLKNA-N
|
O(C=1C(OC)=CC=C(CC(=O)NC2=CC=3C(=NC(N4CCN(CC4)CC)=CC3C)C=C2)C1)C
| -9.3 | -10.2 | -9.3 | -10.3 | -9.8 | -9.2 | -3.1 | -8.1 | -9.5 | -7.8 | -8.6 | -8.9 | -8.6 | -8.9 | -8.5 | -8.5 | -9.6 | -9.2 | -9.2 | -10.2 | -7 | -7.7 | -8.1 | -9.4 | -7.2 | -8.5 | -9 | -8.9 | -10 | -9.1 | -9.1 | -9 | -8.9 | -9.9 | -8.3 | -9.8 | -8.8 | -9 | -9.6 | -11.9 | -8.4 | -8.9 | -9.5 | -9.6 | -9.7 | -9.3 | -10.5 | -9.8 | -9.7 | -8.7 | -9.2 | -8.9 | -8 | -9.9 | -8.7 | -7.9 | -8.3 | -9.6 | 0.591712 |
NZIOILLZHKFBJR-LILDFLRNNA-N
|
S1C2=C(C(=C1NC(=O)C=3SC=CC3)C(OCC)=O)CCN(C2)C(OCC)=O
| -7.4 | -6.9 | -7.4 | -8.5 | -7.6 | -7.6 | -5.3 | -6.7 | -7.7 | -5.8 | -7.3 | -6.6 | -6.3 | -7 | -7.2 | -7.3 | -7.8 | -7.8 | -7.7 | -9.1 | -5.1 | -6.1 | -7.2 | -8 | -5.6 | -7.5 | -7.5 | -5.9 | -8 | -7.6 | -7.5 | -7.2 | -7 | -7.6 | -6.7 | -7.4 | -7.4 | -6.9 | -8.1 | -7.6 | -6.5 | -6.9 | -7 | -7.9 | -8.2 | -7.6 | -7.8 | -7.7 | -7.7 | -6.9 | -8 | -7.7 | -6.7 | -7.8 | -7 | -8.1 | -7.3 | -6.1 | 0.761805 |
MDHNOHIFWMUJOU-PKSOQXRJNA-N
|
FC1=CC=C(CN=C(C2C(=O)N(CCCC)C(=O)NC2=O)CC)C=C1
| -7.5 | -7.9 | -7.8 | -8.3 | -8.7 | -8 | -7.4 | -6.8 | -8.6 | -7.7 | -7.6 | -8 | -6.6 | -8.3 | -7.1 | -7.3 | -7.9 | -7.2 | -9 | -9.2 | -8.2 | -6.4 | -7.5 | -8 | -7.7 | -7.7 | -8.7 | -7.9 | -8.5 | -8 | -7.8 | -7.3 | -7.3 | -8.1 | -9.1 | -7.5 | -7 | -7.4 | -8.2 | -10.1 | -6.3 | -7.9 | -8.3 | -9.3 | -8.5 | -8.3 | -8.6 | -7.7 | -8.3 | -7.5 | -8.3 | -8.6 | -7.9 | -8.3 | -7.4 | -8.5 | -8.1 | -7.3 | 0.608267 |
WXHIVVZZPCXDJQ-UHFFFAOYNA-N
|
ClC=1C(COC(CN2C3=C(N(C(=O)N(C3=O)C)C)N=C2)COCC=4C(Cl)=CC=CC4)=CC=CC1
| -9.4 | -7.9 | -8.6 | -9.3 | -9.1 | -7.2 | -6.2 | -8.2 | -9.9 | -6.7 | -8.7 | -7.7 | -7.9 | -9.6 | -8.6 | -7.8 | -9.3 | -9 | -10.3 | -10 | -6.5 | -7.8 | -8.9 | -9.7 | -5.7 | -9.4 | -9.1 | -8.3 | -8.6 | -8.2 | -9.2 | -8.1 | -8.9 | -8.4 | -9.2 | -9.2 | -9.3 | -8.6 | -9.2 | -11.6 | -7.7 | -8.2 | -10.1 | -10.1 | -9.9 | -9.3 | -9.5 | -7.9 | -9.8 | -9.2 | -9.4 | -9.1 | -8.2 | -9.1 | -8.1 | -7.3 | -8.5 | -7.5 | 0.34926 |
BUXLQAILQVRYRC-UYBDAZJANA-N
|
S(=O)(=O)(N1CCN(CC1)C(=O)C2=CC=CN=C2)C=3C=CC(NC(=O)C)=CC3
| -7.9 | -8.3 | -9.1 | -8.6 | -9.9 | -7.9 | -5.6 | -7.9 | -9.8 | -6.5 | -7.8 | -8.8 | -7.8 | -8.8 | -8.1 | -9.1 | -8.5 | -8.2 | -10.3 | -10 | -6.7 | -8.3 | -8.7 | -9 | -6.1 | -8.6 | -8.4 | -7.5 | -9.1 | -7.8 | -8.3 | -7.5 | -8.3 | -8.9 | -7.5 | -8.2 | -7.8 | -8.1 | -8.5 | -8.1 | -7.5 | -7.9 | -9.7 | -9.5 | -10.1 | -8.9 | -9.2 | -8.9 | -8.2 | -8.9 | -9 | -7.8 | -8.8 | -9.2 | -8.9 | -9.6 | -8.5 | -8.7 | 0.848027 |
TWNPPFNPUVSOFD-UHFFFAOYNA-N
|
S(C=1N(C(=NN1)C=2C=CC(=CC2)C)CC)CC=3C=C(C=CC3)C
| -9.4 | -9.6 | -8.4 | -9.1 | -9.1 | -8 | -8.8 | -6.9 | -9 | -7.9 | -7.9 | -8.7 | -7.2 | -8.8 | -7.8 | -7.8 | -9.4 | -8.2 | -9.1 | -9.8 | -8.7 | -7.2 | -8.4 | -8.2 | -7.8 | -8 | -8.6 | -7.7 | -8.9 | -8.1 | -8.1 | -8.1 | -9.4 | -8.7 | -8.8 | -8.6 | -7.7 | -7.7 | -8.8 | -8.9 | -6.9 | -7.5 | -9.2 | -9.7 | -9.2 | -8.2 | -9.4 | -9 | -9.2 | -8.5 | -8.4 | -8.2 | -8.6 | -8.2 | -8 | -10.1 | -8.2 | -8.8 | 0.627344 |
TWTRHBRADIAGHD-YHMJCDSINA-N
|
O1C(=C(C(=O)NC2CCCCCC2)C=C1)C
| -7 | -8.5 | -8.1 | -7.7 | -7.6 | -7.2 | -7.6 | -5.8 | -7.7 | -7.2 | -7.1 | -8.2 | -6.7 | -7.1 | -6.9 | -6.7 | -7.4 | -7.7 | -7.4 | -7.9 | -7.8 | -6.4 | -6.8 | -6.9 | -7.4 | -6.8 | -7.5 | -7.6 | -7.1 | -6.8 | -7 | -6.9 | -7.6 | -7 | -8.2 | -7 | -6.9 | -6.9 | -8.1 | -8.5 | -5.8 | -6.3 | -7.4 | -7.6 | -7.6 | -7 | -7 | -7.1 | -7.5 | -6.6 | -7.5 | -7.6 | -7 | -7.5 | -6.9 | -8 | -6.6 | -7.5 | 0.779825 |
XTYAYGWNMNCCLD-UHFFFAOYNA-N
|
S1C2=C(C(=C1N)C#N)CCN(C2)CC
| -5.7 | -6.8 | -6.3 | -6.9 | -6.6 | -5.8 | -6.3 | -5 | -6.4 | -6.3 | -5.9 | -6.2 | -6 | -5.9 | -6.4 | -5.7 | -5.6 | -5.5 | -6.3 | -6.4 | -5.8 | -5.6 | -5.7 | -6.1 | -6.1 | -6.4 | -6.7 | -6.3 | -5.7 | -5.7 | -6.2 | -5.4 | -5.8 | -6.4 | -7.1 | -5.9 | -6.2 | -5.4 | -6.2 | -7.5 | -4.9 | -6 | -6.1 | -6 | -6.1 | -5.3 | -6.2 | -6.2 | -5.8 | -6 | -6.2 | -6.3 | -5.2 | -6.5 | -5.5 | -6.1 | -5.5 | -5.7 | 0.760343 |
PVEUHCJSQSOFKM-LNNLXFCONA-N
|
OC=1N(C(O)=C2C1C3CC2C=C3)C=4C=C(C=CC4)C(=O)NC5=CC=C(N(C)C)C=C5
| -9.4 | -11.3 | -9.7 | -10.7 | -10.5 | -9.8 | -5.7 | -8.8 | -8.7 | -8.2 | -9.2 | -10 | -8.2 | -10.4 | -8.6 | -9.3 | -10 | -9.6 | -9.9 | -11.5 | -8 | -9.2 | -9.4 | -10.6 | -7 | -9.2 | -8.6 | -8.4 | -8.8 | -8 | -9.8 | -8.6 | -9.1 | -10.8 | -8.1 | -9.7 | -9.2 | -8.6 | -10 | -10.8 | -7.8 | -9.2 | -10.1 | -10.2 | -10 | -8.9 | -10 | -9.4 | -9.9 | -8 | -9.9 | -10.5 | -8.3 | -10 | -8.7 | -9.2 | -8.5 | -10 | 0.568289 |
TWOFHWRGBVXPPX-HCKMINDGNA-N
|
S1CCN=C1SCC(=O)NC2=C3C(=NC=C2)C=CC=C3
| -7.3 | -8.6 | -8.6 | -8.4 | -8.1 | -7.1 | -8.3 | -6.4 | -7.5 | -7.4 | -7.5 | -6.2 | -6.7 | -8.4 | -7.3 | -7 | -7.3 | -7.7 | -8.4 | -8.5 | -7.6 | -7 | -7.3 | -7.6 | -8.1 | -7.6 | -7.7 | -7.9 | -8.1 | -7.4 | -8 | -7.1 | -7.6 | -7.5 | -8.1 | -7.8 | -7.6 | -7.1 | -7.9 | -9.3 | -6.1 | -6.9 | -7.7 | -7.2 | -7.7 | -7.4 | -7.3 | -7.8 | -8.1 | -7.8 | -8.2 | -7.6 | -6.7 | -7.8 | -6.8 | -8.4 | -7.6 | -8.2 | 0.94677 |
YURVPEFFAHQBBZ-UHFFFAOYNA-N
|
ClC1=CC=C(N2C(=O)N=C(N3CCCC3)CC2=O)C=C1
| -7 | -9.6 | -7.8 | -8.1 | -8.7 | -8.3 | -8.3 | -7 | -8 | -7.2 | -7.6 | -9 | -7.1 | -7.7 | -9.1 | -8.3 | -7.8 | -7.6 | -8.1 | -8.9 | -8.5 | -6.6 | -8.1 | -7.9 | -7.4 | -7.8 | -8.3 | -7.5 | -8.7 | -7.5 | -7.9 | -7.4 | -8.2 | -9.4 | -7.6 | -8.8 | -6.9 | -7.2 | -8.4 | -7.6 | -6.4 | -7 | -8.4 | -7.9 | -8.3 | -8.1 | -8.9 | -8.3 | -8.5 | -6.9 | -8.8 | -7.7 | -7.8 | -9.2 | -7.7 | -9.3 | -7.2 | -7.7 | 0.799201 |
SHUIPVNQHAJMEJ-UHFFFAOYNA-N
|
S1C(CN2N=NN=C2C(N3CCN(C=4C(F)=CC=CC4)CC3)C=5C=C(OC)C(OC)=CC5)=CC=C1
| -9.5 | -8.1 | -9.2 | -8.9 | -9.2 | -8 | -5.6 | -7.6 | -9.6 | -6.6 | -7.7 | -7.7 | -8.5 | -8.7 | -7.9 | -8.1 | -8.9 | -8.6 | -10.1 | -9.9 | -6.5 | -8.4 | -8.9 | -9.6 | -6.4 | -9.3 | -7.8 | -7.1 | -8 | -7.9 | -8.6 | -8.4 | -7.5 | -8.5 | -7.8 | -7.9 | -7.9 | -8.9 | -8.1 | -7.9 | -7.2 | -7.3 | -9.6 | -9.4 | -7.7 | -8.6 | -8.2 | -8.6 | -9.8 | -8.5 | -9.7 | -9.4 | -8 | -9.3 | -8 | -5.5 | -9.1 | -6.7 | 0.36858 |
FQSLWNVMZUFCGI-GPQMBLKYNA-N
|
ClC=1C=C(C(OCC(=O)NCC2=CC=NC=C2)=CC1)C
| -8.2 | -8.6 | -8 | -8.4 | -8.2 | -7.4 | -9 | -6.3 | -7.6 | -7.2 | -7 | -8.3 | -6.8 | -8.4 | -7.6 | -7.6 | -7.8 | -7.7 | -8.2 | -8.6 | -8 | -6.9 | -7.4 | -7.5 | -7.4 | -7.8 | -7.8 | -7.5 | -7.9 | -7.6 | -7.6 | -7.2 | -8.5 | -8.3 | -8.3 | -7.8 | -7.1 | -6.9 | -7.6 | -9.2 | -6.4 | -7.1 | -7.8 | -7.7 | -8.1 | -7.6 | -8.5 | -7.9 | -8.2 | -7.6 | -8 | -7.8 | -6.9 | -7.6 | -7.8 | -8.9 | -7.2 | -8.3 | 0.921034 |
URPUVROJQAALHF-LNNLXFCONA-N
|
S(=O)(=O)(C1=CC=2CCN(C2C=C1)C(=O)C)CCC(=O)NC3=C(N(N(C3=O)C4=CC=CC=C4)C)C
| -10.3 | -10.9 | -9 | -10.5 | -11.1 | -10.4 | -6.7 | -8 | -10.4 | -8.4 | -9 | -9.9 | -8.9 | -10.1 | -9.6 | -9.3 | -10 | -9.6 | -11 | -10.6 | -7.8 | -8.8 | -10.1 | -10.6 | -7.3 | -9.6 | -9.8 | -8.4 | -9.3 | -9.2 | -9.8 | -8.7 | -10.1 | -11 | -9.7 | -9.9 | -8.9 | -9.7 | -10.1 | -11.2 | -7.8 | -8.9 | -11.3 | -10.5 | -10.3 | -9.7 | -10 | -11 | -9.4 | -10 | -11 | -9.6 | -8.4 | -9.9 | -9.3 | -9 | -8.6 | -9.8 | 0.57918 |
RCWWRDWTGPSOFE-PKSOQXRJNA-N
|
S1C2C(N=C(SCC(=O)NC=3SC=4C(N3)=CC=C(C4)C)N(C2=O)C)=CC1C
| -9.1 | -10.4 | -9 | -10.8 | -10.3 | -9.1 | -5.8 | -7.7 | -8.9 | -7.4 | -8.6 | -9.8 | -7.5 | -9.3 | -9.5 | -8.5 | -9.3 | -9.8 | -9.7 | -9.9 | -6.6 | -7.9 | -8.7 | -10.2 | -6.4 | -9.2 | -8.6 | -8.5 | -9.3 | -8 | -9 | -7.9 | -9.6 | -10.5 | -8.1 | -9 | -8 | -8.4 | -8.9 | -7.9 | -7.7 | -7.6 | -9.1 | -9.8 | -9.5 | -8.3 | -10.6 | -9.9 | -9.1 | -8.9 | -9.5 | -8.7 | -7.9 | -9.3 | -8.1 | -9.2 | -8.5 | -9.4 | 0.825852 |
DKQBMDQCVACEHC-UHFFFAOYNA-N
|
S(C=1C=C2OCCOC2=CC1)CC(=O)N(C3=CC=C(C=C3)C)CCC#N
| -8.4 | -9.1 | -8.8 | -8.5 | -8.7 | -8.5 | -8.1 | -6.9 | -9.3 | -7.1 | -7.8 | -8.1 | -7.1 | -8.5 | -7.7 | -7.7 | -8.5 | -7.6 | -8.8 | -9.4 | -6.6 | -7.2 | -8 | -8.2 | -5.4 | -7.7 | -8.2 | -7.6 | -8.4 | -7.1 | -7.7 | -7.2 | -8.3 | -8.9 | -8 | -7.6 | -8.1 | -7.6 | -7.7 | -8.7 | -6.6 | -7.5 | -8.7 | -8.2 | -9.5 | -7.5 | -8.8 | -8.5 | -8.2 | -8.1 | -8.7 | -7.7 | -7.5 | -8.9 | -7.2 | -8.9 | -7.4 | -9.2 | 0.72581 |
UTLBAAZFGNDVIP-MPIMZMORNA-N
|
S(C=1N(C2=C(N(C(=O)N(C2=O)C)C)N1)C(C)C)CC(=O)NC=3SC=4C(N3)=CC=C(OCC)C4
| -9.3 | -9.2 | -8.7 | -10.2 | -10.2 | -8.9 | -4.1 | -7.6 | -8.7 | -7.3 | -8.1 | -9.1 | -8.1 | -9.3 | -9.4 | -8.7 | -9.4 | -8.8 | -9.5 | -9.4 | -6.6 | -7.5 | -8.5 | -10.1 | -6.7 | -8.8 | -8.8 | -8.1 | -8.5 | -8.1 | -8.4 | -7.8 | -8.7 | -10.3 | -7.9 | -9 | -8.5 | -8.1 | -9.2 | -9.9 | -7.2 | -7.6 | -10.5 | -9.7 | -8.3 | -8.5 | -10 | -10.1 | -8.8 | -8.3 | -9.4 | -8.8 | -7.7 | -8.7 | -8 | -7.5 | -8.5 | -8 | 0.398065 |
VAZGMDOAMLPBOF-UHFFFAOYNA-N
|
O(C1=C(OC)C=C(C(=O)N2CCN(C3=CC=C(OC)C=C3)CC2)C=C1)CC4=C(ON=C4C)C
| -8.6 | -10.3 | -9 | -10.3 | -10.1 | -9.1 | -2.9 | -8 | -8.6 | -7.4 | -8.9 | -9.3 | -7.5 | -9.3 | -9.4 | -8.5 | -8.7 | -8.1 | -9.5 | -9.2 | -6.6 | -7.8 | -8.9 | -10.1 | -6 | -8.5 | -8.6 | -7.8 | -8.3 | -7.8 | -8.2 | -8.9 | -9.9 | -9.8 | -7.3 | -9.1 | -9.1 | -8.4 | -9.2 | -9.5 | -7.4 | -8.5 | -9.9 | -9.8 | -9.4 | -8.8 | -10.5 | -9.2 | -9 | -7.9 | -9.3 | -8.5 | -8 | -9.1 | -8.4 | -9.6 | -7.9 | -9.1 | 0.539967 |
QXKKPVVOOWBLND-YAQRNVERNA-N
|
BrC1=CC=2C(=NNC2C=C1)C3=CC=CC=C3
| -8 | -9.4 | -7.9 | -9.4 | -8.5 | -8 | -8.5 | -6.5 | -8.8 | -8 | -8.2 | -7.7 | -6.7 | -8.4 | -8.9 | -7.3 | -7.6 | -7.4 | -8.3 | -8.5 | -8.5 | -7.4 | -7.8 | -7.8 | -7.5 | -8 | -9.1 | -7.4 | -8.6 | -7.3 | -8.4 | -7.4 | -8.2 | -8.7 | -9.1 | -8.2 | -7.6 | -7.4 | -8.7 | -9.7 | -6.5 | -7.5 | -8.2 | -8.4 | -8.4 | -7.3 | -8.7 | -7.5 | -8.4 | -7.7 | -8 | -8.5 | -7.5 | -8.8 | -7.6 | -9.4 | -7.4 | -7.1 | 0.713045 |
RCSCXFDKMUFCCD-UHFFFAOYNA-N
|
S(=O)(=O)(N1C=2C(N(S(=O)(=O)C=3SC=CC3)C1=O)=CC=CC2)C=4SC=CC4
| -8.6 | -8.6 | -7.6 | -8.3 | -8.7 | -7.7 | -6.3 | -7.3 | -9.4 | -6.5 | -8.4 | -7.4 | -7.7 | -9.1 | -7.9 | -7.7 | -8.2 | -7.7 | -9.1 | -9.6 | -8.1 | -7.1 | -8.1 | -8.7 | -6.1 | -8.5 | -7.9 | -6.7 | -8.4 | -6.9 | -8.5 | -8.1 | -7.3 | -8.1 | -7.4 | -8.2 | -7.7 | -7.5 | -9.8 | -10.4 | -7.1 | -7.2 | -9.1 | -9.3 | -8.1 | -8.3 | -8.7 | -8.6 | -8.4 | -8.4 | -8.4 | -7.9 | -7.4 | -9.5 | -8.3 | -8.4 | -8.4 | -6.4 | 0.499346 |
APTRCSYUVHJRJR-GPQMBLKYNA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=O)CC=3SC=CC3)=CC2
| -8.6 | -8.6 | -9.1 | -8.9 | -9.3 | -7.8 | -8.9 | -6.9 | -8.3 | -8 | -7.6 | -8.2 | -7.3 | -7.5 | -7.7 | -7.3 | -8.3 | -8.2 | -8.6 | -9.6 | -6.2 | -6.8 | -8.1 | -8 | -6.8 | -8 | -7.5 | -8.4 | -8.5 | -6.8 | -7.4 | -7.4 | -8.2 | -9 | -6.9 | -8.3 | -7.5 | -7.1 | -8.6 | -9 | -7 | -7.1 | -8.5 | -8.3 | -8.9 | -8.8 | -9.3 | -8.4 | -9.2 | -8.6 | -8.2 | -7.6 | -7.7 | -7.5 | -8.2 | -9.7 | -8.2 | -9.1 | 0.886417 |
GGPILWYCLXYGIM-DJKKODMXNA-N
|
N1(C(=C(C=C1C)/C=N/N2C=NN=C2)C)C3=CC(=CC=C3)C
| -8.9 | -9 | -7.1 | -8.9 | -7.9 | -8.1 | -8.6 | -7.7 | -7.8 | -6.7 | -7.8 | -6.8 | -6.6 | -8.3 | -7.2 | -7.5 | -8.5 | -8.8 | -8.4 | -9.4 | -9.1 | -7.6 | -8 | -8 | -6.7 | -8.6 | -9.5 | -6.9 | -8.9 | -7.8 | -9.3 | -7.8 | -9.6 | -8.5 | -8.1 | -8.1 | -8.5 | -8 | -8.6 | -9.2 | -6.4 | -7.1 | -8.7 | -8.5 | -8.4 | -8.4 | -8.7 | -8 | -8.4 | -7 | -8.7 | -8.2 | -7.7 | -7.8 | -7.6 | -10 | -7.1 | -8 | 0.692093 |
ZLSZMYUZPQLFCY-YAQRNVERNA-N
|
SC=1N(C(=NN1)C=2C=CC=CC2)CC=C
| -6.4 | -7.7 | -6.3 | -7 | -6.9 | -6.6 | -6.9 | -5.3 | -7 | -6.4 | -6.6 | -6.3 | -5.7 | -7.2 | -7.1 | -6 | -6.7 | -6.7 | -6.8 | -7.2 | -6.4 | -5.3 | -6.3 | -6.7 | -6.5 | -6.4 | -7.7 | -6.7 | -7.1 | -6.2 | -6.5 | -6 | -6.6 | -6.7 | -7 | -6.7 | -6.2 | -6.3 | -6.7 | -7.8 | -5 | -6.8 | -6.6 | -6.9 | -6.9 | -6.8 | -6.6 | -6.6 | -6.3 | -6 | -6.7 | -7.2 | -6.3 | -6.7 | -6 | -7.1 | -5.7 | -6.3 | 0.631968 |
BTURSIPNYJLZKV-UHFFFAOYNA-N
|
S1C=2N=C(SCC(=O)C(C)(C)C)N(C(=O)C2C(=C1C)C)CC=3OC=CC3
| -7.9 | -7.3 | -7.2 | -8 | -7.9 | -6.8 | -5.3 | -6.8 | -8.7 | -7.5 | -6.3 | -6.7 | -6.9 | -8.3 | -6.2 | -6.9 | -8 | -7.8 | -8.9 | -9 | -4.9 | -6.6 | -7.6 | -7.7 | -5.9 | -7.6 | -6.8 | -6.7 | -7.3 | -7.5 | -7.8 | -7.9 | -7.3 | -7 | -8.5 | -6.9 | -7.6 | -7.2 | -8 | -8.6 | -6.6 | -7 | -7.5 | -8 | -8.3 | -7.7 | -7.9 | -7.4 | -7.6 | -7.3 | -8.7 | -7.5 | -6.5 | -7.8 | -7.7 | -6.9 | -7.1 | -6.1 | 0.476422 |
XUAJNGJYOWEEPA-UYBDAZJANA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(=O)CSC=3N=CC=CN3)=CC2
| -8.5 | -8.6 | -8.7 | -9.7 | -9.5 | -8 | -7.6 | -7.2 | -8.1 | -7.5 | -7.4 | -8.2 | -8 | -7 | -7.8 | -7.9 | -8.8 | -8.6 | -8.2 | -9.6 | -7.5 | -6.6 | -8 | -8.4 | -7.2 | -7.9 | -7.2 | -8.2 | -8.8 | -7.6 | -7.5 | -7.7 | -7.7 | -9.4 | -7.8 | -8.9 | -7.6 | -7.1 | -8.8 | -9.1 | -6.9 | -6.9 | -8.6 | -7.9 | -8.9 | -8.9 | -8.8 | -8.5 | -9 | -8.2 | -8.6 | -8 | -6.8 | -7.6 | -7.9 | -9.4 | -7.9 | -8.9 | 0.599364 |
GGOHJKTZZCRVMD-LUXCBXFANA-N
|
S(=O)(=O)(N(C(=O)NC(=O)NC1C2CC3CC1CC(C2)C3)C)C
| -8.1 | -8 | -8.4 | -7.4 | -9.2 | -7.6 | -7.1 | -6.9 | -9 | -6.1 | -6.9 | -7 | -7.4 | -7.4 | -6.2 | -7.4 | -7.9 | -7.9 | -8.4 | -9.6 | -8.3 | -6.3 | -7.7 | -8.1 | -7.8 | -7.8 | -7.6 | -6.7 | -7.7 | -6.4 | -6.9 | -8.2 | -7.5 | -7.4 | -7 | -7.4 | -6.6 | -7.2 | -8 | -8.1 | -6.7 | -7.1 | -8.4 | -8.6 | -9.4 | -7.8 | -7.4 | -8.3 | -8.1 | -7.9 | -9.6 | -7.2 | -7.7 | -7.5 | -7.9 | -8.3 | -7.8 | -7.5 | 0.793409 |
WXEMVCFQYCHUOI-UHFFFAOYNA-N
|
S1C(N(CC)C(=O)C)=NN=C1CSC=2SC=3C(N2)=CC=CC3
| -8 | -8.1 | -8 | -8.8 | -8.7 | -6.7 | -9.4 | -7.1 | -7.5 | -7.3 | -7 | -7.1 | -7.1 | -7.7 | -7.4 | -7 | -8.1 | -7.4 | -8.4 | -9.2 | -7.6 | -6.8 | -7.9 | -8.1 | -7.3 | -7.4 | -7.5 | -7 | -8.6 | -6.6 | -6.8 | -7.5 | -7.9 | -8.3 | -7.9 | -7.8 | -7.2 | -7 | -7.7 | -8.1 | -6.6 | -7.4 | -8.3 | -8.2 | -8.5 | -7.1 | -8.8 | -8.4 | -8.5 | -7.5 | -8.7 | -8 | -6.6 | -7.6 | -7.5 | -8.4 | -7.4 | -8.5 | 0.654902 |
JCBBOXRTFPEZBJ-NTEUORMPNA-N
|
ClC1=CC=C(/C=C\2/SC(=S)N(N3C(=CC=C3C)C)C2=O)C=C1
| -7 | -7.1 | -6.6 | -7.1 | -8.1 | -6.5 | -5.2 | -6.5 | -8.8 | -7.2 | -6.5 | -6.8 | -7 | -7.1 | -6.2 | -6.8 | -7.7 | -7.6 | -7.8 | -7.7 | -7.9 | -6.6 | -7.6 | -7.3 | -5.1 | -6.2 | -8 | -6.3 | -7.8 | -6.2 | -6.2 | -7.5 | -7 | -8.2 | -6.1 | -6.4 | -6.9 | -7.7 | -7.3 | -7 | -6 | -7.1 | -8.3 | -8.4 | -7.9 | -7 | -7.5 | -7.5 | -7.8 | -7.1 | -8.3 | -6 | -7.8 | -7.5 | -7.7 | -7 | -7.2 | -8.3 | 0.597447 |
NJAKAYNSGVTTFF-PGACXJNKNA-N
|
S1C(=O)/C(/N=C1SCCC)=C/C=C/C=2OC=CC2
| -6.6 | -7.2 | -6.9 | -7.1 | -7.3 | -6.8 | -7.4 | -5.6 | -7.3 | -6.8 | -7 | -7.2 | -6.4 | -7.2 | -6.4 | -6.4 | -7.5 | -7 | -7.1 | -7.5 | -6.9 | -5.8 | -6.5 | -7.1 | -6.4 | -6.7 | -7.3 | -6.4 | -6.9 | -6.8 | -6.7 | -6.1 | -6.8 | -7.3 | -7.8 | -6.9 | -6.8 | -6.2 | -7 | -8 | -5.4 | -6.3 | -7.1 | -7.4 | -7.1 | -6.8 | -7.5 | -6.8 | -7.2 | -6.9 | -7.6 | -7.1 | -6.2 | -7 | -6.4 | -7.9 | -6.4 | -7.8 | 0.782644 |
CCPIDMKPHUHFJQ-UHFFFAOYNA-N
|
S(=O)(=O)(NCCN(C)C)C1=C(SC(=C1)C)C
| -5.6 | -6.5 | -6.5 | -6.6 | -6.1 | -6 | -6.4 | -5.1 | -6 | -6.9 | -5.8 | -6 | -5.6 | -6.7 | -5.3 | -5.7 | -5.6 | -5.9 | -5.8 | -6.4 | -6 | -4.8 | -5.8 | -5.7 | -6.1 | -5.9 | -6.1 | -6.3 | -5.9 | -5.7 | -5.9 | -5.5 | -5.6 | -6.3 | -6.5 | -6.1 | -5.7 | -5.3 | -5.7 | -6.9 | -4.8 | -5.6 | -5.9 | -6 | -6 | -5.9 | -6.2 | -6 | -6.1 | -6 | -6.2 | -5.9 | -5 | -5.7 | -5.6 | -5.9 | -5.8 | -6.1 | 0.867382 |
KIQCZVXDRJVCBW-NPQUBYNZNA-N
|
S1C(=C(C(=C1NC(=O)CSC=2N=C(NN2)C=3C=CC=CC3)C#N)C)C(OCC)=O
| -8.3 | -8.4 | -8.3 | -9 | -9.5 | -7.9 | -6.1 | -7.4 | -8.4 | -7.1 | -8 | -8.5 | -6.7 | -9 | -7.8 | -8.1 | -8 | -8.3 | -8.9 | -9.3 | -6.4 | -7.8 | -8 | -8.8 | -6.1 | -8.4 | -7.5 | -7.6 | -8.2 | -7.8 | -8.3 | -6.9 | -8.6 | -8.9 | -8.1 | -8.7 | -8.1 | -7.9 | -8.2 | -9.7 | -6.9 | -7.8 | -8.5 | -9.3 | -8.3 | -8.1 | -8.7 | -8.8 | -9 | -8.1 | -8.5 | -8.7 | -7.4 | -8.7 | -7.3 | -8.7 | -8.3 | -8.5 | 0.436202 |
FNSMKAFZZJLDNY-MPIMZMORNA-N
|
S1C(N2CCC(CC2)C(=O)NCCC=3C=4C(NC3)=CC=CC4)=NN=C1N5CCCC5=O
| -9.7 | -10.8 | -11.1 | -10.6 | -10.6 | -9.3 | -5 | -8.5 | -10.8 | -8.7 | -9.5 | -9.7 | -8.6 | -10.5 | -10 | -9.4 | -10.5 | -10.4 | -10.5 | -11.5 | -7.6 | -9.7 | -9.5 | -10.2 | -9.7 | -10.1 | -10 | -9 | -10.2 | -8.7 | -9.4 | -9.5 | -10.5 | -11 | -8.6 | -10.3 | -10.2 | -9.1 | -10.9 | -11.1 | -7.7 | -9.2 | -10.5 | -10.6 | -11.4 | -10.3 | -11.8 | -10.8 | -10.9 | -8.9 | -10.5 | -9.7 | -10.1 | -9.8 | -9.5 | -9.8 | -9.1 | -10.8 | 0.617189 |
JFTKQSSKMYTHPB-KZFATGLANA-N
|
S(C1=NC(=NC(=C1)C)NC(=O)C)C
| -6.2 | -5.9 | -6.7 | -6.5 | -6 | -6.2 | -6.6 | -5.4 | -6.3 | -6.4 | -5.8 | -5.2 | -5.8 | -7.2 | -5.5 | -5.4 | -5.8 | -6.8 | -5.9 | -6.4 | -5.8 | -5 | -5.8 | -6.3 | -5.9 | -5.7 | -6.3 | -5.5 | -6.1 | -5.6 | -5.9 | -5.1 | -6 | -6.1 | -6.4 | -6 | -5.8 | -5.4 | -5.8 | -7.3 | -4.8 | -5.8 | -6 | -6.1 | -6.1 | -6 | -5.6 | -6.1 | -5.8 | -5.9 | -6.2 | -6.3 | -5 | -6 | -5.4 | -6.4 | -5.5 | -6.2 | 0.575843 |
ODKPRIUYEYROGE-UHFFFAOYNA-N
|
ClC1=CC=C(CN2N=CC=3C(N4CCN(CC4)C=5C(=CC=CC5)C)=NC=NC23)C=C1
| -9.4 | -9.6 | -9.8 | -10.8 | -10 | -8.5 | -5.4 | -7.9 | -9.5 | -8.6 | -9.1 | -9.4 | -8.4 | -9.2 | -9 | -8.9 | -10.5 | -9.4 | -10.6 | -10.3 | -6.6 | -7.5 | -10.3 | -9.9 | -6.8 | -10.4 | -8.7 | -9 | -9.6 | -8.3 | -8.6 | -8.6 | -9.5 | -10.7 | -7.9 | -8.4 | -9.1 | -8.9 | -9 | -9.2 | -7.2 | -7.9 | -9 | -10.3 | -10.2 | -9.4 | -10.3 | -9.8 | -9.2 | -9.6 | -10.3 | -8.8 | -8.9 | -8.8 | -8.7 | -11.6 | -8.8 | -10.4 | 0.497668 |
WNPGOIQBTDWGPU-GPQMBLKYNA-N
|
S(C(C(=O)NCC1=CC=CN=C1)C)C2=CC=C(C=C2)C
| -8.4 | -8.7 | -8.2 | -8.2 | -8.4 | -8 | -8.6 | -7 | -8 | -7.5 | -7.1 | -7.9 | -6.7 | -7.9 | -7.2 | -6.9 | -7.8 | -7.2 | -8 | -8.9 | -7.5 | -7.4 | -7.7 | -7.5 | -6.8 | -7.1 | -7.8 | -7.8 | -8.1 | -7.4 | -7.5 | -7.1 | -8.6 | -8.1 | -8.4 | -7.8 | -7.4 | -6.9 | -7.9 | -8.9 | -6.2 | -7.2 | -7.2 | -8.5 | -8.2 | -7.6 | -8.5 | -8 | -8.5 | -7.6 | -8.1 | -8.1 | -7.1 | -7.7 | -6.8 | -8.7 | -7.2 | -8.3 | 0.85835 |
RUOZRQKYBRMRLN-UHFFFAOYNA-N
|
S1C(=NC(C2=C(N=C(SCCC)C(=C2)C#N)C)=C1)C(C=3CCCC3)C#N
| -8.9 | -8.5 | -7.6 | -8 | -8 | -7.3 | -6.9 | -6.7 | -8.1 | -6.7 | -7.1 | -6.4 | -6.5 | -8.2 | -7 | -7.3 | -8.5 | -7.1 | -8.4 | -8.6 | -5.7 | -6.4 | -7.5 | -8 | -5.1 | -7.3 | -7.4 | -7.2 | -8.5 | -6.5 | -7.4 | -7.2 | -7.6 | -7.2 | -7.1 | -7.9 | -7.3 | -7.5 | -8.1 | -8.4 | -6.2 | -6.8 | -8.4 | -8.1 | -7.5 | -7.5 | -8.2 | -8.4 | -7.8 | -7.3 | -8 | -7.4 | -6.8 | -7.6 | -7.6 | -9.2 | -7.2 | -7.3 | 0.48121 |
XTKDAFGWCDAMPY-UHFFFAOYNA-N
|
FC=1C=CC(C(=O)CCCN2CCN(CC2)C3=NC=CC=C3)=CC1
| -9.4 | -9.3 | -8.8 | -9.1 | -9.2 | -7.7 | -9.1 | -7.5 | -8.8 | -8.1 | -7.7 | -8.7 | -7.1 | -8.6 | -8.3 | -7.9 | -8.4 | -8.2 | -8.8 | -9.5 | -8.1 | -7.6 | -8.1 | -8.4 | -7.9 | -7.9 | -8.5 | -8 | -8.9 | -7.4 | -8.2 | -7.5 | -8.6 | -9.5 | -8.6 | -8.7 | -8.6 | -7.5 | -8.6 | -9.5 | -7.6 | -7.5 | -9.1 | -9.2 | -9.3 | -8.5 | -9.8 | -8.5 | -8.8 | -8.4 | -8.9 | -8 | -8.1 | -8.5 | -7.8 | -10.3 | -8.1 | -9.1 | 0.764394 |
JXUCHAKTXGLSLB-QWOVJGMINA-N
|
S1C=2N(C(=C1C(=O)NC3=CC=4OCCOC4C=C3)C)C=C(N2)C5=CC=CC=C5
| -8.9 | -11.8 | -9.2 | -10.7 | -10.6 | -9.7 | -8.6 | -8.3 | -8.5 | -6.9 | -9.4 | -9.9 | -8.1 | -10.6 | -9.4 | -9.1 | -9.7 | -9.6 | -10.3 | -10.4 | -7 | -8.7 | -8.5 | -9.7 | -6.9 | -9.1 | -9.4 | -8.5 | -10.4 | -8.7 | -9.1 | -9.3 | -9.9 | -10.4 | -8.5 | -9.6 | -9 | -8.9 | -9.5 | -8.7 | -7.8 | -8.2 | -10.3 | -10 | -9.3 | -9.6 | -10.5 | -10.4 | -9.7 | -8.9 | -10 | -9.2 | -8.9 | -9.7 | -8.9 | -11.5 | -9.1 | -9.8 | 0.562372 |
ODRHJNDZCJCJTE-UHFFFAOYNA-N
|
BrC1=CC=C(C(C=2SC(N3CCCC3)=NC2O)=C)C=C1
| -8.1 | -9.1 | -8 | -8.7 | -8.9 | -7.6 | -8.6 | -6.6 | -8.7 | -7.2 | -7.5 | -8.4 | -6.5 | -8.3 | -8.5 | -7.6 | -8.4 | -7.5 | -8.9 | -8.7 | -7.8 | -6.7 | -7.6 | -7.8 | -7.1 | -7.8 | -8.1 | -6.4 | -8.4 | -7.3 | -8.1 | -7.1 | -7.8 | -8.8 | -8.9 | -8 | -7.9 | -6.9 | -8.2 | -8.7 | -6.4 | -7.6 | -8.4 | -8.5 | -8.7 | -7.5 | -8.3 | -8 | -7.9 | -7.6 | -8.3 | -8.2 | -7.3 | -8.4 | -7.4 | -8.7 | -7.6 | -7.7 | 0.897091 |
YZALTYFOCATYBV-ZRDIBKRKNA-N
|
ClC\1=NSS/C1=N/C2=CC(OC)=CC(OC)=C2
| -6.5 | -6.3 | -6.6 | -6.2 | -6.3 | -6.3 | -4.5 | -5.3 | -6.7 | -5.9 | -6.4 | -5.6 | -5.7 | -6.2 | -4.9 | -5.8 | -6.5 | -6.4 | -6.8 | -6.9 | -6 | -6.1 | -5.9 | -6.4 | -6.7 | -6.5 | -7.1 | -6.3 | -6.6 | -6.1 | -6.3 | -5.9 | -6.2 | -6.6 | -6.6 | -6.5 | -5.5 | -5.2 | -6.9 | -7.2 | -5.1 | -5.7 | -6.4 | -6.4 | -7.1 | -6.1 | -6 | -5.9 | -6.7 | -6.2 | -6.7 | -6.5 | -5.6 | -6.5 | -5.9 | -6.9 | -6 | -5.8 | 0.815263 |
IZEKSTWQWPVKEQ-HVXXBKQBNA-N
|
S1C(N2CCN(CC2)CC(=O)N)=NC(=C1)C3=CC=C(F)C=C3
| -7.9 | -9 | -8 | -8.5 | -8.5 | -8.1 | -5.8 | -7.7 | -7.7 | -6.9 | -7.6 | -7.3 | -6.6 | -8.1 | -8 | -7.8 | -8 | -7.9 | -8.9 | -9.4 | -7.7 | -7.2 | -8.3 | -8.2 | -5.8 | -8.2 | -8.4 | -6.9 | -9 | -7.5 | -9.1 | -7.5 | -7.6 | -8.9 | -7.2 | -8 | -7.2 | -7.3 | -8.6 | -8.1 | -6.8 | -7.4 | -8.4 | -8.5 | -8.7 | -8 | -8.4 | -8.1 | -8.3 | -8.1 | -8.3 | -7.6 | -7.8 | -7.7 | -7.4 | -8.5 | -7.7 | -7.9 | 0.928457 |
GFQAJAJPYCKMRE-LKHHGCNMNA-N
|
FC(F)(F)C=1C=C(NC2=NC=CC=C2C(OCC(=O)NCC=3C=C4OCOC4=CC3)=O)C=CC1
| -11.3 | -10.3 | -10.4 | -11.3 | -10.9 | -8.6 | -7.5 | -7.8 | -10 | -9.1 | -9.3 | -10.4 | -8.3 | -10.1 | -9.7 | -9.8 | -9.6 | -9.3 | -10.8 | -11.9 | -8.3 | -9.1 | -10 | -10.8 | -8.7 | -9.7 | -10.1 | -10.5 | -9.8 | -9.7 | -9.9 | -9 | -10.5 | -10.5 | -9.7 | -10.9 | -8.1 | -9.4 | -10.2 | -12 | -8.2 | -8.8 | -10.3 | -11 | -10.6 | -9.6 | -11.2 | -10.6 | -10 | -10.6 | -10.7 | -10.4 | -9 | -10.1 | -9.2 | -11 | -8.5 | -10.1 | 0.499878 |
XNMNTOFNEHOCDS-MPIMZMORNA-N
|
N(C1=CC=CC=C1)(C2=CC=CC=C2)C=3N=C(N4C=CN=C4)N=C(N3)NCC=C
| -9.1 | -8 | -8 | -9.3 | -9.3 | -7.5 | -5.4 | -8 | -10.8 | -6.4 | -6.6 | -7.9 | -6.9 | -9.8 | -6.8 | -8.4 | -9 | -7.8 | -8.5 | -10 | -5.3 | -6.6 | -8.8 | -9.3 | -5.6 | -8.2 | -7.3 | -7.2 | -5.9 | -9.2 | -8.2 | -7.8 | -7.2 | -7.8 | -6.6 | -6.6 | -8 | -8.4 | -10 | -7.8 | -7.3 | -6.7 | -7.6 | -10.1 | -6.3 | -8.4 | -8.5 | -7.8 | -8.7 | -7.7 | -8.5 | -9.4 | -6.5 | -8.6 | -7.6 | -6.8 | -7.4 | -6.8 | 0.494086 |
XNRQLGGVMAZGPM-LNNLXFCONA-N
|
FC(F)(F)C=1C=C(NC2=C(C=CC=C2)C(OCC(=O)NCC=3OC=CC3)=O)C=CC1
| -10 | -9.6 | -8.6 | -10.4 | -9.7 | -8.6 | -8.7 | -7.9 | -9.1 | -6.2 | -9 | -9.4 | -7.9 | -10.3 | -9.1 | -8.9 | -8.2 | -9.1 | -9.9 | -10.8 | -9.2 | -8.1 | -8.8 | -9.3 | -8.4 | -9 | -9.3 | -9.5 | -9.8 | -9.4 | -8.9 | -7.9 | -9.1 | -9.1 | -9.6 | -9.3 | -9.1 | -8.5 | -9.7 | -11.8 | -7.2 | -7.9 | -10.2 | -9.2 | -9.5 | -9 | -9.6 | -9.3 | -9.3 | -9.6 | -8.7 | -9.8 | -8.6 | -9.4 | -8.9 | -10.6 | -9.3 | -10.5 | 0.551932 |
QPDOIAKABYIGBE-UHFFFAOYNA-N
|
S(=O)(=O)(C=1N(C=2C(N1)=CC=CC2)CC(=O)N3CCCCC3)CC
| -8.1 | -8.1 | -7.7 | -8.2 | -8.3 | -8.7 | -5.3 | -7.3 | -8.4 | -8 | -7.7 | -6.9 | -7.4 | -8.9 | -6.8 | -7.5 | -7.9 | -8.2 | -8.4 | -9.3 | -8.3 | -6 | -7.9 | -8.1 | -6.7 | -8 | -8 | -8 | -8.1 | -7.5 | -7.8 | -7.8 | -7.3 | -7.7 | -9.1 | -7.2 | -6.8 | -7.1 | -8.5 | -9.4 | -6.6 | -7.4 | -8.4 | -8.2 | -8.1 | -8.1 | -7.6 | -7.5 | -7.7 | -7.1 | -8.8 | -7.9 | -7 | -8.4 | -7.6 | -7.5 | -7.9 | -6.4 | 0.854563 |
JSUGBGWTSFJOGI-PWIKPTQSNA-N
|
O=C1NC(=O)N(C=2N=C(N(C21)CC(O)COC=3C(=CC=CC3)C)NCC4=CC=CC=C4)C
| -9.7 | -8.6 | -9.2 | -10 | -10 | -9 | -4.7 | -8.6 | -9.8 | -8.7 | -9.5 | -7.1 | -7.4 | -9.9 | -9 | -8 | -9.1 | -9.2 | -9.3 | -11.3 | -8.5 | -8 | -9.7 | -10 | -5.9 | -9.4 | -8.6 | -7.9 | -9.1 | -9.7 | -9.8 | -7.8 | -8.7 | -9.3 | -9.1 | -9.6 | -7.7 | -8.6 | -10.1 | -10.2 | -7.7 | -8.6 | -10 | -10 | -9.6 | -9 | -9.3 | -9.2 | -9.7 | -10 | -9.4 | -9.3 | -8.9 | -9.8 | -7.8 | -6.5 | -9.5 | -8.7 | 0.388804 |
JXLZUCSPUHUVGY-UHFFFAOYNA-N
|
O(CCN1CCN(CC1)C(=O)C=2OC=CC2)C3=C(OC)C=CC=C3OC
| -7.6 | -7.3 | -8 | -8.2 | -7.9 | -6.8 | -7.2 | -7.3 | -7.7 | -6.6 | -7.3 | -7 | -6.4 | -7.1 | -6.2 | -6.9 | -8.1 | -6.5 | -7.9 | -8.7 | -7 | -6.2 | -7.3 | -7.8 | -6.2 | -7.3 | -8 | -7.2 | -7.9 | -7.3 | -7.7 | -6.9 | -7.6 | -7.1 | -8.1 | -7.2 | -7.6 | -6.6 | -7.1 | -8.7 | -6.5 | -6.7 | -8 | -7.7 | -7.4 | -8.2 | -8.1 | -7.7 | -8 | -7.9 | -7.1 | -7.3 | -7.1 | -7.9 | -6.8 | -8.2 | -7.8 | -7.6 | 0.753755 |
YYVIDXPFZVAJPS-LNNLXFCONA-N
|
S1C=C(C=C1O)C(O)N(C(C(=O)NC(C)(C)C)C2=NC=CC=C2)C3=CC=C(F)C=C3
| -7.2 | -7.3 | -7.3 | -8.1 | -8.1 | -7 | -4.8 | -7.1 | -8 | -8.4 | -6.9 | -6.8 | -7 | -7.2 | -5.9 | -6.9 | -8.3 | -6.7 | -8.4 | -8 | -6.8 | -6.3 | -7 | -9.2 | -6 | -7.7 | -7.5 | -6.6 | -7.1 | -7.1 | -7.8 | -7.8 | -6.9 | -7.4 | -6.2 | -7.2 | -6.7 | -7.3 | -9.1 | -8.4 | -6.5 | -6.6 | -9 | -9.1 | -8.8 | -7.8 | -7.2 | -7.5 | -8.1 | -7.3 | -8.7 | -6.4 | -7.4 | -8.1 | -7.6 | -6.7 | -7.6 | -7.1 | 0.512951 |
ZLVLCDILEFVYCR-MPIMZMORNA-N
|
O1C2(N(C(=O)C(C(C2)C=3C1=CC=CC3)C(=O)NC=4C=CC(=CC4)C)CCO)C
| -10.6 | -9.1 | -8.6 | -10.1 | -9.6 | -8.1 | -4.8 | -7.7 | -9.3 | -8.6 | -8 | -8.5 | -7.5 | -8.2 | -7.7 | -8.1 | -9.1 | -8.2 | -10.3 | -9.5 | -8.8 | -7.3 | -8.5 | -9.3 | -6.1 | -8.5 | -9.5 | -9.5 | -8.3 | -8 | -8.7 | -8.3 | -9.2 | -9.3 | -7.6 | -7.8 | -7.6 | -8.8 | -8.8 | -8.4 | -7.8 | -7.9 | -10 | -10 | -9.7 | -8.8 | -8.6 | -8 | -8.2 | -8.6 | -9.7 | -8 | -9.2 | -9.9 | -8.7 | -9.2 | -8.3 | -7.2 | 0.799637 |
NZNDHONHDGUXHY-HXTKINSTNA-N
|
O1C(=NN=C1C=2C=C(C=CC2)C)C3=CC(NC(=O)CC=4C=C(OC)C(OC)=CC4)=CC=C3
| -10.8 | -10.7 | -10.3 | -11.4 | -11.4 | -9.7 | -6.2 | -8.6 | -9.9 | -8.8 | -9.1 | -10.7 | -9.1 | -10.1 | -11 | -9.5 | -10 | -9.8 | -10.5 | -11.2 | -7.5 | -9.5 | -9.9 | -10.7 | -7.5 | -9.8 | -9.9 | -9.3 | -9.6 | -9.5 | -9.6 | -9.4 | -10.5 | -10.8 | -9.7 | -11 | -10.3 | -9.6 | -10.6 | -11.3 | -8.7 | -8.7 | -10.9 | -10.6 | -10.5 | -9.9 | -11.3 | -10.8 | -10.2 | -9.8 | -10.4 | -9.9 | -8.9 | -10.1 | -9.4 | -11 | -9.5 | -11.7 | 0.449187 |
IMHJFWWOJZLEOY-GPQMBLKYNA-N
|
S(=O)(=O)(C=1C=C2N=C(OC2=CC1)NC3=CC(=CC(=C3)C)C)CC
| -8.7 | -9.3 | -9.5 | -9.8 | -9.4 | -8 | -10.4 | -7.8 | -8.2 | -7.8 | -8.5 | -9.3 | -7 | -9.3 | -9 | -8.3 | -8.5 | -8 | -9.2 | -10.6 | -8.8 | -7.8 | -8.2 | -8.7 | -6.8 | -9.2 | -9.9 | -8.3 | -9 | -8.4 | -8.3 | -8.3 | -9.1 | -10.4 | -7.6 | -9.4 | -8.1 | -8.2 | -8.7 | -9.3 | -7.3 | -8.8 | -9.2 | -8.6 | -8.9 | -8.8 | -10.1 | -9.2 | -8.6 | -8.2 | -8.6 | -8.9 | -8.3 | -9 | -8.3 | -9.3 | -8.6 | -9.8 | 0.783079 |
NQKWSEYPMQDGSE-UHFFFAOYNA-N
|
S(CC=1N=C2N(C1)C=CC(=C2)C)C3=C(N)C=CC=C3
| -8.6 | -8.7 | -8.3 | -8.3 | -8.1 | -7.5 | -8.9 | -6.3 | -7.9 | -7.4 | -7 | -8.5 | -6.1 | -8.6 | -7.8 | -7.1 | -7.3 | -7.7 | -7.8 | -9 | -8.3 | -7 | -7.1 | -7.4 | -7.9 | -7.7 | -8.1 | -7.7 | -8.1 | -7.4 | -7.7 | -7.2 | -7.8 | -9.1 | -8.9 | -7.8 | -7.5 | -7.2 | -7.5 | -9.1 | -6.3 | -7.1 | -8 | -8.4 | -7.7 | -7.9 | -8.9 | -8.1 | -8.3 | -7.7 | -7.7 | -7.9 | -7.8 | -7.9 | -7 | -8.9 | -7.6 | -8.4 | 0.584178 |
AKHQSQBHCZIWSU-UHFFFAOYNA-N
|
O=C1N(C(CC)C)C=NC=2N(C3=NC=4C(N=C3C21)=CC=CC4)CC=5C(OC)=CC=CC5
| -9.5 | -8.9 | -8.3 | -9.8 | -8.9 | -8.1 | -5.8 | -8 | -10 | -7.3 | -8.9 | -7.6 | -8 | -9.9 | -7.1 | -8 | -10 | -8.3 | -9.9 | -10.4 | -6.4 | -7.1 | -9.6 | -9.2 | -6 | -9.3 | -8.3 | -7.8 | -6.1 | -9 | -9.2 | -9.2 | -7.3 | -8.3 | -10.2 | -7.8 | -8.6 | -8.5 | -9.9 | -10.5 | -7.7 | -8.6 | -9.6 | -10.1 | -7.9 | -9.2 | -9.1 | -8.7 | -10.1 | -8.8 | -10.2 | -9.3 | -8.4 | -9.7 | -8.9 | -6.6 | -8.9 | -7.3 | 0.428891 |
QCBBPIOWTIGNPS-UYBDAZJANA-N
|
O1N=C(N=C1CCCC(=O)NCC2=CC=CN=C2)C=3C=CC=CC3
| -9 | -9.3 | -8.8 | -10.1 | -9.5 | -7 | -8.7 | -7.2 | -8.9 | -8.5 | -8.1 | -8.5 | -7.7 | -10.1 | -8.7 | -7.6 | -8.6 | -8.6 | -8.4 | -8.9 | -7.6 | -7.5 | -7.3 | -8.1 | -7.4 | -7.7 | -8.8 | -8.2 | -8.9 | -8.5 | -7.6 | -7.2 | -9.4 | -9.3 | -10 | -9 | -9.2 | -8.3 | -9.2 | -10.1 | -6.2 | -7.6 | -8.1 | -9.9 | -9 | -7.8 | -9.1 | -8.7 | -8.7 | -9.1 | -8.8 | -8.3 | -6.9 | -9 | -7.5 | -10.3 | -8.4 | -9.4 | 0.723174 |
TWVUZMQFOHDXGV-UHFFFAOYNA-N
|
O1CCN(C(C2=C(O)C3=NC=CC=C3C=C2)C4=NC=CC=C4)CC1
| -9.4 | -8.2 | -7.6 | -8.4 | -9.2 | -7 | -5.5 | -7.2 | -8.6 | -8.8 | -7.8 | -7.5 | -7.5 | -9 | -7.5 | -7.6 | -8.1 | -8.3 | -9.3 | -8.9 | -8.9 | -7.4 | -8 | -8.3 | -5.7 | -7.9 | -7.6 | -8.9 | -8.5 | -8.2 | -8.6 | -7.8 | -7.7 | -8.9 | -9.4 | -7.2 | -7.6 | -7.2 | -9.4 | -10.4 | -7.1 | -7.7 | -8.6 | -8.7 | -9 | -8.8 | -8.4 | -7.7 | -8.4 | -7.9 | -8 | -8.6 | -7 | -8.9 | -8.3 | -9.4 | -8.2 | -6.7 | 0.803672 |
JXLYSJRDGCGARV-CFWMRBGONA-N
|
[C@@]1(C2=C(C3=CC=CC=C3N2)CCN4C[C@H](C1)C[C@@](C4)(O)CC)(C=5C=C6[C@@]78[C@H]([C@](C(=O)OC)(O)[C@@H]([C@]9([C@@H]7N(CC=C9)CC8)CC)OC(=O)C)N(C6=CC5OC)C)C(=O)OC
| -7.5 | -7.1 | -7.1 | -6.5 | -3.8 | -8.8 | 28.6 | -7.6 | -7.7 | -6.4 | -6.7 | -8.6 | -7.6 | -7.1 | -7.3 | -6.8 | -8.4 | -9.6 | -9.9 | -5.8 | -6 | -6.8 | -7.9 | -4.4 | -5.7 | -6.8 | -7.2 | -7.4 | -2.8 | -6.8 | -6.1 | -8.3 | -6.3 | -7.4 | -7.6 | -5.6 | -7.3 | -8.7 | -6.9 | -7.7 | -7.5 | -6.6 | -7.3 | -6.7 | -5.4 | -9.6 | -8.1 | -5.9 | -6.9 | -7.2 | -5.1 | -6.6 | -7.2 | -6.3 | -7.5 | -5.6 | -8.2 | -6.7 | 0.179801 |
PLISQVZGUCUXSY-UHFFFAOYNA-N
|
O1C(C2=NC=3C(N=C2C=4OC=CC4)=CC=C(C3)C(=O)N5CCN(C=6C(OC)=CC=CC6)CC5)=CC=C1
| -8.5 | -12 | -9.7 | -11 | -11.1 | -9.8 | -0.5 | -8.8 | -9.3 | -8.2 | -8.7 | -8.8 | -8.7 | -9.8 | -8.2 | -9.1 | -9.5 | -9.1 | -9.6 | -11.5 | -6.9 | -8.4 | -9.4 | -11.2 | -6.2 | -9.2 | -9.3 | -9.7 | -6.8 | -8.5 | -10.3 | -9.5 | -8.8 | -9.9 | -9.5 | -9.8 | -9.4 | -9 | -10.5 | -11.3 | -8.2 | -8.3 | -10.7 | -11.4 | -8.5 | -10.3 | -10.7 | -10.4 | -10.3 | -8.2 | -11 | -10.1 | -8.1 | -9 | -8.7 | -9 | -9.5 | -8 | 0.34512 |
OQXYESWOUBIQCA-UHFFFAOYNA-N
|
S(C=1N(CC2=CC=CC=C2)C(=NN1)C=3OC=CC3)CC(=O)C=4C=CC(=CC4)C
| -9.6 | -8.9 | -9 | -9.7 | -9.7 | -6.8 | -7.5 | -6.5 | -9.9 | -8.6 | -8.9 | -8.6 | -7.3 | -9 | -8.5 | -8.2 | -8.8 | -8.1 | -9 | -10.1 | -9.1 | -6.6 | -7.4 | -8.3 | -6.1 | -8.7 | -9.2 | -8.5 | -9.6 | -8.6 | -8.2 | -9.1 | -9.7 | -9.2 | -9.1 | -9.1 | -9.1 | -7.8 | -9.5 | -9.8 | -6.6 | -7.3 | -9.7 | -10.2 | -9.6 | -9.6 | -9.7 | -9.3 | -9 | -9.5 | -8.5 | -8.7 | -7.1 | -9.3 | -7.9 | -9.6 | -8.7 | -7.9 | 0.333301 |
IMLRVTIILNQZON-UHFFFAOYNA-N
|
O=C(N1CCN(CC1)C(=O)C=2OC=CC2)C=3C(=C(NC3C)C(OCC)=O)C
| -8.5 | -7.5 | -7.8 | -7.8 | -8.5 | -7.7 | -6 | -7.1 | -8 | -6.3 | -7.7 | -7.8 | -6.5 | -9 | -6.5 | -7.3 | -8.7 | -7.5 | -8.7 | -9 | -6.3 | -6.6 | -7.9 | -8.1 | -5.4 | -7.7 | -7.7 | -6.1 | -9.4 | -7 | -8.2 | -7.1 | -7.4 | -8.2 | -6.6 | -7.3 | -7.9 | -7.1 | -8.3 | -7.7 | -6.4 | -7.6 | -8.8 | -8.9 | -8.9 | -7.6 | -8.7 | -7.9 | -8.3 | -7.8 | -8.2 | -6.9 | -7.9 | -8.1 | -7.2 | -8.7 | -8.2 | -6.2 | 0.827213 |
OVDRODOYHTZPRU-WJDWOHSUNA-N
|
S\1C=2N(N=C(N2)C=3OC=CC3)C(=O)/C1=C/C=4C=C(OCC)C(OCC)=CC4
| -8.6 | -9.6 | -9 | -8.6 | -8.8 | -8.3 | -8.4 | -7.2 | -7.9 | -6.7 | -8.1 | -8.7 | -7.1 | -9.2 | -7.4 | -7.8 | -7.8 | -7.9 | -8.8 | -10.2 | -6.4 | -7 | -7.9 | -8.2 | -6.5 | -8.6 | -9.1 | -7 | -8.9 | -7.8 | -8.2 | -8.4 | -8.4 | -9 | -7.6 | -8.9 | -8.2 | -7.6 | -8.7 | -8.4 | -6.8 | -7.1 | -9.3 | -8.7 | -8.4 | -8.4 | -9.6 | -9.1 | -8.9 | -7.7 | -8.7 | -7.9 | -7.9 | -9.2 | -8 | -10 | -7.3 | -8.2 | 0.509422 |
UDFDIIVNIYWXDM-LVDDXYSHNA-N
|
O=C(NC=1NN=C2C1C=C(C=3N=NN(C3)CC4=CC=CC=C4)C=C2)C5=CC=CC=C5
| -11.5 | -10.3 | -10.4 | -11.1 | -11.6 | -10.1 | -6.8 | -8.6 | -10 | -9 | -9.4 | -10.2 | -8.8 | -10.8 | -10 | -9.9 | -10.1 | -10.1 | -10.5 | -11.9 | -7.5 | -8.7 | -10.2 | -10.6 | -7.3 | -10 | -9.6 | -9.4 | -9.2 | -10.1 | -9.9 | -9.4 | -10.6 | -10.7 | -9.3 | -10.8 | -10.4 | -9.3 | -10.6 | -12 | -8.2 | -9.3 | -11.6 | -11.3 | -10.5 | -10.1 | -11.2 | -10.1 | -10.9 | -11.3 | -10.8 | -10.7 | -9.4 | -11 | -9.6 | -9.1 | -10.2 | -10.9 | 0.469257 |
NIJGMEXJBBRTIX-PKSOQXRJNA-N
|
FC(F)C=1N2N=CC(=C2N=C(C1)C)C(=O)NCC=3C=C(OC)C(OC)=CC3
| -8.3 | -8.9 | -9 | -9.3 | -9 | -8.2 | -8.5 | -7.7 | -8.9 | -7.5 | -8.4 | -8.1 | -7.6 | -9 | -7.4 | -7.9 | -8.3 | -7.9 | -9 | -9.2 | -8.2 | -7 | -8.1 | -8.5 | -6.9 | -8.5 | -9.4 | -8.5 | -9.1 | -7.7 | -8.5 | -8.2 | -8.3 | -8 | -7.8 | -9.5 | -8.2 | -8.7 | -8.6 | -10.2 | -7.2 | -7.4 | -9.2 | -8.7 | -8.2 | -8 | -8.5 | -8.6 | -8.8 | -8 | -9 | -8.7 | -7.1 | -9 | -8.1 | -9.7 | -7.8 | -8.8 | 0.715776 |
FTHNEZSSEZLPJG-WYUMXYHSNA-N
|
S1C(NC(=O)C=2OC=CC2)=NN=C1SCC3=CC(=CC=C3)C
| -8.8 | -9.7 | -8.9 | -9.2 | -8.9 | -8.2 | -9.1 | -7.7 | -8.9 | -8.1 | -8.3 | -8.7 | -7.5 | -8.9 | -7.9 | -7.8 | -8.7 | -8.8 | -9.2 | -10.6 | -8.3 | -7.9 | -8.1 | -8.5 | -6.4 | -8.5 | -8.7 | -7.8 | -8.9 | -8.4 | -8.2 | -8.1 | -8.5 | -9.2 | -8 | -8.9 | -8.5 | -7.7 | -8.4 | -9.6 | -7.2 | -8 | -8.9 | -9.4 | -8.6 | -8.6 | -9.7 | -8.7 | -8.8 | -8.6 | -8.5 | -8.1 | -8.1 | -8.6 | -7.9 | -10.2 | -8.2 | -8.7 | 0.565497 |
WOTLXQZLXOXMFD-MPIMZMORNA-N
|
O(C1=CC=2C=3NN=C(C3CC2C=C1C#C)C4=CN=C(C=C4)C#N)C
| -8.1 | -10.4 | -8.2 | -9.1 | -9.1 | -8.4 | -8 | -7.6 | -8.6 | -7.4 | -8.1 | -8.4 | -6.9 | -8.5 | -9 | -8.3 | -8 | -7.7 | -8.6 | -9.7 | -6.3 | -7.4 | -7.5 | -8.9 | -6.1 | -8.5 | -10.1 | -7.9 | -8.8 | -7.8 | -8.8 | -8.4 | -8 | -9.3 | -6.8 | -8.1 | -8 | -8.1 | -9.3 | -7.9 | -6.8 | -8.1 | -8.8 | -8.4 | -9 | -8.8 | -9.4 | -8.6 | -8.6 | -7.6 | -8.8 | -9 | -7.7 | -9.3 | -8.3 | -9.1 | -7.7 | -9 | 0.577516 |
QPGZFTYZRQKKPE-HCKMINDGNA-N
|
S1C=2NC(=S)N(C(=O)C2C(C=3SC=CC3)=C1)C4=CC=CC=C4
| -7 | -6.9 | -7.8 | -7.8 | -8.2 | -7.3 | -5.7 | -6.5 | -8.8 | -7.5 | -7.4 | -7.1 | -6.5 | -8.7 | -7 | -7.5 | -7.4 | -6.4 | -8 | -8.7 | -7.7 | -6.6 | -7.6 | -7.7 | -5.7 | -7.8 | -7.2 | -6.3 | -8.4 | -6.9 | -8.7 | -7.5 | -6.7 | -8 | -8.9 | -7.9 | -7.1 | -7.7 | -9.1 | -8.4 | -6.7 | -6.7 | -8 | -8.5 | -7.7 | -7.5 | -8.3 | -7.4 | -7.4 | -7.4 | -8.4 | -7.3 | -6.8 | -8.1 | -7.1 | -8.2 | -6.9 | -6.2 | 0.529442 |
RUFMRLGHUNZSRC-UHFFFAOYNA-N
|
ClC1=C(C=C(N2C(O)=C(N3CCC(CC3)C=4OC=5C(N4)=CC=CC5)C=C2O)C=C1)C(F)(F)F
| -10.1 | -10.7 | -10.2 | -11.4 | -11.5 | -9.4 | -6.7 | -8.7 | -9.9 | -8.1 | -9.3 | -9.6 | -8.8 | -9.8 | -9.8 | -8.8 | -11.1 | -9.4 | -10.7 | -10.9 | -8.3 | -8.2 | -10.1 | -10.5 | -6.9 | -9.7 | -10.1 | -9.4 | -9.5 | -8.7 | -9.4 | -9.4 | -10.9 | -10.9 | -8.8 | -11.2 | -10.9 | -9.5 | -10 | -10.8 | -8.5 | -8.9 | -11.2 | -11.6 | -9.5 | -9.9 | -11.1 | -11.3 | -11.1 | -10.6 | -10.7 | -10 | -9.3 | -9.2 | -8.8 | -12.2 | -9.2 | -9.8 | 0.373503 |
MIQFBVNMSNEFFS-VAWYXSNFNA-N
|
C=1C=CC(/C=C/S(OC2=CC=CC=C2)(=O)=O)=CC1
| -8.5 | -8.9 | -8.2 | -7.9 | -8.1 | -8 | -8.3 | -6.1 | -8.4 | -7.9 | -7.2 | -8.1 | -6.8 | -8.8 | -8.1 | -7.1 | -7.7 | -7.9 | -7.9 | -8.5 | -8 | -6.3 | -7.3 | -7.7 | -7.9 | -7.4 | -8.6 | -7.8 | -8 | -7.7 | -7.3 | -7.4 | -8.2 | -8.1 | -8.7 | -8.1 | -8.2 | -7.2 | -8.7 | -9.6 | -6.7 | -7.2 | -8 | -8.3 | -8.7 | -8 | -8.5 | -8 | -8.2 | -7.1 | -7.7 | -8.1 | -7.3 | -8.2 | -7.1 | -9.3 | -7.2 | -8.4 | 0.793414 |
FTEXUKBBTMVUEE-MPIMZMORNA-N
|
ClC1=CC=C(S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)C4(NC3=O)CCCCCC4)C=C1
| -8.9 | -9.5 | -10.9 | -10 | -10.6 | -10.3 | -6.6 | -8 | -10.5 | -8.6 | -8.6 | -9.7 | -8.6 | -8.6 | -8.8 | -9.2 | -10.1 | -9.6 | -10.1 | -10.3 | -7.1 | -8.6 | -9.8 | -10.3 | -7.3 | -10.1 | -9.7 | -8.6 | -8.8 | -8.1 | -8.2 | -8.4 | -8.8 | -9.9 | -9 | -9.9 | -8.4 | -9.1 | -9.8 | -9.2 | -7.9 | -8.9 | -10.9 | -10.7 | -9.9 | -9.3 | -9.9 | -9.6 | -10.8 | -8.9 | -9.8 | -9.5 | -8.6 | -10.5 | -8.4 | -8.7 | -8.6 | -9.2 | 0.658526 |
BTWJITAQMDZBHX-WYUMXYHSNA-N
|
S1C(NC(=O)C23OCC4(C2(CCC4C3)C)C)=NC=C1
| -7.5 | -9.2 | -7.5 | -7.3 | -8 | -7.7 | -6.8 | -7.1 | -8.5 | -7.7 | -6.9 | -6.5 | -6.5 | -6.1 | -6 | -7.2 | -7.7 | -6.6 | -7.7 | -8.7 | -8.5 | -6.2 | -7 | -8 | -8.1 | -7.6 | -7.7 | -7.7 | -7.7 | -6.7 | -7.5 | -7.8 | -7.5 | -7.2 | -7.6 | -7 | -6.1 | -6.5 | -7.4 | -7.4 | -5.9 | -6.7 | -8 | -8.1 | -8.4 | -7.5 | -6.6 | -8 | -6.7 | -7.7 | -8.4 | -6.6 | -7.4 | -7.2 | -7.8 | -8 | -7.1 | -7.5 | 0.904575 |
CCPMHMQIGLZQJR-MPIMZMORNA-N
|
O1C(C2=NN(C(=C2)C(=O)NCC3=CC=CN=C3)C4=CC=C(C=C4)C)=CC=C1
| -9.4 | -7.7 | -8.6 | -8.6 | -9 | -8.7 | -6.4 | -8.1 | -9.4 | -8.5 | -8.9 | -7.4 | -7.1 | -9.2 | -8.1 | -8.5 | -8.6 | -8.5 | -9.4 | -9.7 | -9 | -8.1 | -8.5 | -9.2 | -6.1 | -8.4 | -9 | -8.1 | -9.6 | -9.1 | -8.5 | -7.8 | -9.2 | -9.3 | -9.5 | -9.5 | -8.8 | -8.5 | -9.8 | -9.4 | -7.7 | -8.5 | -9.1 | -9.9 | -8.9 | -9.4 | -8.6 | -7.9 | -9.7 | -9 | -9.2 | -9.2 | -8.5 | -9.4 | -7.9 | -9.4 | -8.8 | -7.6 | 0.589394 |
IMPNGYFQBHHRML-UHFFFAOYNA-N
|
FC(F)(F)C1N2N=C(C(=O)N3C(C4=C(CC3)C=C(OC)C(OC)=C4)C)C=C2NC(C1)C=5OC=CC5
| -8.7 | -9.8 | -9.1 | -11.2 | -10.6 | -9.5 | -4.7 | -9.2 | -9.8 | -8.1 | -9 | -8.1 | -7.8 | -8.4 | -7.9 | -10.5 | -9.2 | -8.9 | -9.2 | -10.5 | -6.6 | -8.2 | -9.1 | -9.8 | -6.3 | -9.1 | -9.7 | -7.7 | -6.1 | -8.9 | -9.1 | -8.8 | -8.3 | -9.1 | -8.7 | -7.8 | -8 | -9.5 | -9.9 | -9.1 | -8.1 | -8.3 | -8.8 | -10.9 | -9.3 | -9.7 | -11.2 | -9.9 | -9.8 | -8.6 | -10.6 | -9.6 | -8 | -9.2 | -9.3 | -10.5 | -9.2 | -7.7 | 0.559677 |
LUQLVOHIPJSILH-UHFFFAOYNA-N
|
S(CC=1N=C(OC1C)C=2C=CC(OCC)=CC2)CC(=O)N3CCC(CC3)C(OCC)=O
| -8.2 | -8.3 | -7.6 | -8.8 | -9 | -7.9 | -5.1 | -6.9 | -8.5 | -7.3 | -7.5 | -8 | -6.9 | -8.6 | -8.4 | -7.3 | -8.6 | -7.9 | -8.5 | -9.3 | -6.6 | -8.2 | -7.3 | -9.2 | -6.2 | -7.6 | -8.5 | -7.7 | -9.1 | -7.6 | -7.7 | -7.1 | -8.9 | -9 | -7.7 | -8.8 | -8.2 | -7.5 | -8.1 | -9.5 | -6.7 | -7.7 | -9.5 | -8.7 | -8.9 | -8 | -9.3 | -9.1 | -8.1 | -8 | -8.1 | -7.5 | -7 | -8.4 | -7.3 | -8.4 | -7.6 | -9.6 | 0.536815 |
JXTBIXJKHMVXHE-VTORVXMGNA-N
|
S(C=1N=C2C(C=CC=C2)=C(O)N1)CCC(=O)O
| -7.1 | -8.2 | -7.3 | -7.6 | -7.4 | -7.1 | -7.5 | -6.2 | -7.5 | -7.2 | -6.8 | -7.4 | -7 | -8.4 | -7.5 | -6.8 | -6.9 | -7 | -7.8 | -8.1 | -7.4 | -7.3 | -6.8 | -7.2 | -7.5 | -6.6 | -7.7 | -7.3 | -7.1 | -7.1 | -7.3 | -6.8 | -7.2 | -8 | -8 | -7.2 | -7.2 | -6.3 | -7.2 | -8.7 | -5.9 | -6.8 | -7.2 | -7.3 | -7.3 | -7.1 | -7.7 | -7 | -7.9 | -7.2 | -7.7 | -7.4 | -7 | -7.7 | -6.7 | -8.2 | -6.6 | -7.3 | 0.636643 |
ZVKQQLQTBIEXSC-MPIMZMORNA-N
|
S1C=2N=C3N(NC(=NCC=4OC=CC4)C=5C3=CC=CC5)C(=O)C2C(=C1C)C
| -9.3 | -9.6 | -9.1 | -10.8 | -9.5 | -9.7 | -6.3 | -8.6 | -9.3 | -7.4 | -9.1 | -7.8 | -8.2 | -10.3 | -8.1 | -8.9 | -9.2 | -9.4 | -10.1 | -11.5 | -6.5 | -8 | -8.9 | -10.1 | -6.6 | -9.8 | -8.8 | -7.8 | -6.6 | -10.4 | -10.1 | -9.3 | -8.4 | -9.7 | -8.3 | -9.3 | -9 | -9.4 | -11.2 | -10.2 | -7.7 | -7.7 | -10.3 | -10.1 | -10.9 | -9.7 | -9.9 | -8.6 | -10.9 | -8.7 | -10.2 | -9.8 | -8.7 | -9.9 | -9.1 | -6.6 | -9.5 | -7.8 | 0.4774 |
RUOWEGKVOOGIHR-LNNLXFCONA-N
|
S(C=1N(C(=NN1)CC=2N(C=CC2)C)C3=CC=C(OC)C=C3)CC(=O)NC4=C(OC)C=CC=C4
| -8.8 | -8.1 | -8.6 | -9.9 | -9 | -8.4 | -5.6 | -7.6 | -9 | -7.8 | -7.5 | -7.6 | -7.4 | -8.9 | -7.4 | -7.7 | -8.8 | -7.6 | -9.2 | -10.4 | -5.9 | -7.9 | -8.2 | -9.2 | -5.9 | -8.6 | -8.6 | -7.9 | -9 | -7.3 | -8.8 | -8.2 | -8.1 | -8.6 | -9.4 | -7.8 | -9 | -8.5 | -8.3 | -10.9 | -7.6 | -7.7 | -9.2 | -10 | -9.3 | -8.7 | -8.1 | -8.3 | -9.2 | -8.8 | -9.1 | -8.2 | -8 | -8.4 | -8 | -7.7 | -8.4 | -7.9 | 0.378683 |
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