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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BBOIWRCLFPLFMR-PDJAEHLQNA-N
|
S1C=2N(N=C1NC=3C=CC=CC3)C(=O)C=4C(N2)=CC(=CC4)C(=O)NCC=5SC=CC5
| -9.6 | -11 | -10.3 | -10.3 | -9.8 | -10.2 | -5.3 | -8.3 | -8.7 | -7.6 | -8.9 | -9.4 | -8.2 | -9.6 | -9.9 | -9.3 | -10.2 | -9.6 | -10.1 | -9.9 | -7.5 | -7.7 | -9.2 | -9.6 | -6.8 | -9.3 | -9.8 | -7.8 | -10.4 | -9.2 | -9 | -9.9 | -9.5 | -10.5 | -8.5 | -10.2 | -8.9 | -9.7 | -9.9 | -9.9 | -7.5 | -8.7 | -10.1 | -10.4 | -8.9 | -9.8 | -10.3 | -10.2 | -10.2 | -8.9 | -9.7 | -9.8 | -8.4 | -10.3 | -9.4 | -10.4 | -8.9 | -9 | 0.43675 |
IXQPETVGZUKPSF-UHFFFAOYNA-N
|
O(CN(C=1C(CC)=CC=CC1C)C(=O)CN2C(=NC=3C2=CC=CC3)C(O)C)CC
| -7.6 | -7.5 | -6.2 | -7.2 | -7.4 | -6.9 | -5.4 | -7.1 | -8.9 | -6.1 | -6.9 | -7 | -6.7 | -7.3 | -6.1 | -6 | -8 | -7.1 | -8.2 | -8.2 | -7.6 | -5.5 | -7.3 | -8.3 | -5.7 | -5.7 | -6.9 | -6.6 | -7.9 | -6.8 | -6.6 | -7.1 | -6.6 | -7.2 | -6 | -6.9 | -7.2 | -8 | -8.1 | -8.4 | -6.3 | -6.6 | -8.2 | -8.5 | -7.9 | -7.3 | -7 | -7.1 | -7.4 | -6.7 | -8.3 | -6.4 | -6.7 | -7.8 | -7.7 | -6.7 | -7.8 | -5.8 | 0.58584 |
APIRBIWZURYTMG-YHMJCDSINA-N
|
S(=O)(=O)(NC(=O)C1(N(CC1)C(=O)CCC)C)C=2SC=CC2
| -7.1 | -7.4 | -7.5 | -7.5 | -7.4 | -6.7 | -6.1 | -6.2 | -7.5 | -7 | -7.9 | -6.6 | -6.6 | -6.8 | -6.2 | -7.3 | -7.2 | -6.6 | -7.6 | -7.9 | -7.3 | -5.4 | -6.7 | -7.1 | -7 | -7.3 | -6.5 | -7.5 | -7.4 | -6.5 | -6.9 | -7.2 | -6.5 | -6.6 | -6.9 | -7.1 | -6.1 | -6.3 | -7.4 | -8.2 | -5.7 | -6.1 | -7.3 | -7.8 | -7.6 | -7.5 | -6.8 | -7.1 | -6.9 | -6.7 | -7.4 | -7.2 | -6.8 | -7.4 | -7 | -7.7 | -7 | -6.5 | 0.882994 |
YKHVYZVSYQWPLJ-OKPOJWAQNA-N
|
O=C(NC1CCCCC1)C(N(C2=CC(=C(C=C2)C)C)C(=O)CN3N=C(N=N3)C=4C=CC=CC4)C5=NC=CC=C5
| -9.3 | -8.9 | -9.3 | -10.4 | -10.3 | -9.6 | -5.5 | -8.7 | -10.3 | -7.9 | -8.9 | -8.5 | -8.8 | -9.7 | -9.3 | -7.5 | -9.7 | -9.6 | -11.2 | -10.9 | -7.2 | -9 | -9.8 | -10.6 | -6.7 | -8.7 | -9.3 | -8.4 | -7.6 | -8.8 | -8.4 | -8.7 | -9.6 | -10.1 | -8.2 | -9.9 | -8.5 | -9.4 | -9.8 | -9.3 | -8.8 | -9.2 | -11.9 | -11.6 | -7 | -9.6 | -10 | -9.4 | -9.8 | -10.1 | -10.9 | -9.6 | -7.7 | -10.7 | -9.1 | -6.6 | -10.5 | -8.8 | 0.362552 |
WAKAFONDADPOIZ-UHFFFAOYNA-N
|
O=C1N(C2=C(N3C1CCC3)C=CC(=C2)C#N)CC4=CC=C(C=C4)C
| -8.1 | -7.9 | -8.2 | -8.6 | -9 | -7.6 | -5.7 | -7.1 | -9.8 | -8.7 | -7.5 | -7.1 | -7.5 | -9.5 | -6.9 | -8 | -8.5 | -7.2 | -9.3 | -10.1 | -7.6 | -8.1 | -8.3 | -8.9 | -8.9 | -8.8 | -8 | -8.7 | -8.4 | -8.2 | -8.9 | -7.8 | -8 | -9 | -8.3 | -7.5 | -7.9 | -7.6 | -9.5 | -9.8 | -7 | -7 | -9 | -9.4 | -8.7 | -7.9 | -9 | -8.2 | -8.9 | -7.8 | -9.7 | -8.5 | -7.7 | -9.2 | -8.1 | -7.4 | -8.2 | -7.1 | 0.852853 |
YBTSGLSNMHDOQU-YAQRNVERNA-N
|
OC=1N(C(O)=C2C3CC(C21)CC3)CCCC(=O)O
| -7.2 | -8 | -7.7 | -7 | -7.4 | -6.6 | -8 | -6.5 | -7.7 | -8.3 | -7 | -7.9 | -6.7 | -7 | -7.2 | -6.8 | -7.1 | -7.4 | -7 | -7.8 | -7.2 | -7.8 | -6.6 | -7.8 | -7.5 | -7.3 | -8.4 | -7.6 | -7.5 | -6.9 | -6.7 | -6.2 | -7.4 | -7.7 | -7.2 | -7.6 | -7 | -6.4 | -7.1 | -7.8 | -5.2 | -6.7 | -6.9 | -7.8 | -7.5 | -7.3 | -7.1 | -7.2 | -7.7 | -7.2 | -7.7 | -7.6 | -6.4 | -7.5 | -7 | -8.2 | -6.5 | -7.3 | 0.765136 |
OSDFDGCLGFLARV-UHFFFAOYNA-N
|
N=1SC(=NC1N2C=NC=C2)N(CCCNCC3=CC=C4C(=C3)OCCO4)C
| -8.4 | -9.4 | -8.3 | -9.6 | -9.8 | -8 | -7.3 | -7.3 | -8.5 | -7 | -8 | -8.3 | -7.5 | -8.8 | -8.3 | -7.6 | -8.5 | -8.8 | -9.4 | -9.4 | -6.7 | -8.3 | -8.2 | -9.5 | -8 | -8.1 | -7.7 | -7.6 | -7.7 | -7.5 | -7.8 | -7.1 | -8.9 | -9.4 | -8.5 | -8.9 | -8.3 | -8.1 | -7.8 | -9.6 | -6.6 | -7.5 | -8.8 | -8.4 | -8.8 | -7.8 | -9.4 | -8.8 | -8.5 | -7.8 | -9.1 | -7.9 | -7.5 | -8.7 | -7.4 | -9.4 | -7.7 | -8.7 | 0.594248 |
PXAZBIOPHFDNJJ-UHFFFAOYNA-N
|
BrC=1C=2C(=NC=CC2)C(N)=CC1OC
| -6.4 | -7 | -6.5 | -7.1 | -6.6 | -6.5 | -7.4 | -5.1 | -7.2 | -6.5 | -6.2 | -5.9 | -6.5 | -7 | -6.3 | -6 | -5.8 | -5.3 | -7.1 | -7.5 | -6.6 | -6.1 | -6.2 | -6.5 | -6.4 | -6.5 | -7.2 | -6.5 | -6.2 | -6.2 | -6.6 | -5.7 | -6.1 | -6.5 | -6.8 | -6.8 | -6.7 | -6.4 | -6.6 | -7.8 | -5.6 | -5.8 | -6.3 | -6.2 | -6.1 | -5.7 | -6.2 | -6.6 | -5.9 | -6 | -6.7 | -6.6 | -5.6 | -6.5 | -5.8 | -6.8 | -5.7 | -5.8 | 0.794365 |
QZJSTFQILYOCCT-UHFFFAOYNA-N
|
S1C(C=2C(C(C=3C1=CC=CC3)C)=CC=CC2)CCCN(C)C
| -7.9 | -7.4 | -7 | -7.9 | -8.9 | -7 | -7 | -6.9 | -9.6 | -8.4 | -6.6 | -6.9 | -7 | -8.1 | -6.4 | -7.5 | -8.3 | -6.4 | -8.2 | -8.9 | -8.3 | -5.9 | -8.2 | -7.1 | -7.6 | -7.6 | -7.9 | -8.3 | -7.8 | -7 | -7.6 | -7.4 | -7.2 | -7.1 | -7.7 | -8.6 | -6.8 | -7.2 | -8.1 | -9.1 | -6.2 | -6.1 | -8.8 | -8.7 | -8.3 | -7.9 | -7.3 | -7.4 | -7.7 | -7.6 | -8.1 | -8.3 | -7.1 | -7.8 | -7.9 | -7.3 | -7.4 | -6.2 | 0.750817 |
SLTCKAKYLMVBJE-PDJAEHLQNA-N
|
O=C(NC(=O)NC1=C(C=C(C=C1)C)C)CN2CCN(CC2)C=3C=CC(O)=CC3
| -9.7 | -9.4 | -9.5 | -10.5 | -10.4 | -8.7 | -6.9 | -8.2 | -10.4 | -7.5 | -8.7 | -8.6 | -8.7 | -9.3 | -8.5 | -8.4 | -9.3 | -10 | -10.4 | -10.2 | -6.6 | -8.4 | -9 | -10.3 | -6.7 | -9.2 | -8.9 | -8.6 | -10.2 | -8.5 | -8.8 | -8.3 | -10.7 | -10.1 | -8.8 | -9.2 | -8.7 | -9 | -9.1 | -10.3 | -8 | -8 | -10.2 | -10 | -9.9 | -9.3 | -10.9 | -10.3 | -8.9 | -9.8 | -10 | -9.2 | -7.8 | -9.2 | -9.3 | -10.8 | -9.1 | -9.8 | 0.756534 |
YSGGPAYPTAZJDM-XBXBPLPCNA-N
|
OC1=NC=2C(C=C1CCN=C(O)C3=CC(N(=O)=O)=CC=C3)=CC=C(C2C)C
| -10.6 | -10.2 | -9.8 | -10.6 | -10.8 | -9.5 | -10 | -8.2 | -10.3 | -7.7 | -9.3 | -9.9 | -8.2 | -10.4 | -9.2 | -8.5 | -9.3 | -9.6 | -10 | -10.9 | -8.9 | -8.7 | -8.9 | -9.7 | -8.5 | -8.8 | -9.3 | -8.8 | -10 | -9.8 | -9.5 | -9.3 | -9.6 | -10.6 | -9.8 | -9.9 | -9.3 | -8.6 | -9.7 | -10.9 | -7.9 | -8.2 | -10 | -10.4 | -10.2 | -9.4 | -10 | -10 | -10.1 | -9.1 | -9.9 | -9.6 | -8.5 | -9.9 | -9.5 | -10.5 | -9 | -10.4 | 0.307199 |
OUGAMBLBMVQVTO-UYBDAZJANA-N
|
S1C(C2(ON=C(C2)C3=CC(N(=O)=O)=CC=C3)C)=C(N=C1C(=O)NC4CC4)C
| -8.7 | -9.5 | -9.5 | -9.3 | -9.4 | -8.4 | -8 | -7.7 | -8.4 | -7.5 | -8.6 | -8.3 | -8.2 | -9.1 | -8.9 | -8.8 | -9 | -8.2 | -10.4 | -11.1 | -6.6 | -7.6 | -8.6 | -9 | -6.4 | -9 | -9.3 | -7.3 | -10.2 | -9.1 | -8.6 | -8.1 | -9.1 | -9.6 | -8.1 | -8.7 | -8.7 | -8.6 | -9 | -9 | -7.9 | -8.3 | -10.5 | -9.2 | -9.4 | -8.5 | -9.9 | -9.6 | -9.2 | -8.7 | -9.8 | -9 | -8.4 | -8.6 | -8.1 | -10.9 | -9.3 | -8.6 | 0.626698 |
IBLVINFENAFBPG-LELJVTLKNA-N
|
S(C=1OC(=NN1)C=2C=3C(N=C(C2)C=4N=CC=CC4)=CC=CC3)CC(=O)NC5=CC(OC)=CC=C5
| -10.2 | -9.6 | -9.8 | -11 | -11.7 | -9.8 | -6.6 | -8.8 | -10.4 | -9.2 | -9.5 | -9.5 | -8.8 | -10.5 | -9.6 | -9.8 | -10.3 | -9.4 | -11 | -11.4 | -6.5 | -8.8 | -9.1 | -10 | -6.3 | -9.4 | -9.4 | -9.3 | -9.3 | -9.1 | -9.7 | -9.7 | -10.9 | -10.7 | -10.7 | -10.8 | -9.8 | -9.3 | -10.5 | -12.4 | -8.3 | -8.9 | -11.5 | -10.5 | -9.5 | -10.2 | -11.4 | -10.2 | -10.1 | -10.3 | -9.9 | -10.2 | -8.8 | -10 | -9.9 | -11 | -9.3 | -9.8 | 0.329029 |
MBOYDGUMMYEQMK-UHFFFAOYNA-N
|
S(C=1N(C(=NN1)C2=C(F)C=CC=C2)C3=CC=CC=C3)CC(=O)C4=CC=5C(C=C4)=CC=CC5
| -10.8 | -10.7 | -9.8 | -11.3 | -11.7 | -8.8 | -7.6 | -8.2 | -10.8 | -9.2 | -9.8 | -10.1 | -7.8 | -11.4 | -10.1 | -8.6 | -10.6 | -10 | -11.9 | -11.7 | -7.7 | -9.2 | -10.2 | -10.5 | -8.9 | -9.9 | -10.4 | -9.3 | -10 | -9.2 | -10.4 | -8.7 | -9.9 | -10.6 | -9.4 | -10.4 | -8.7 | -9.6 | -10.3 | -12.2 | -8.1 | -9.6 | -10.9 | -11 | -9.4 | -10.5 | -11.7 | -11 | -11.3 | -9.8 | -10.1 | -9.4 | -9.8 | -11.1 | -9.1 | -11 | -9.6 | -9.7 | 0.23339 |
MOGCSGUMZOTCPB-UHFFFAOYNA-N
|
O1C2=C(C=C(CN(C)C)C(O)=C2C)C3=C(C1=O)C=CC=C3
| -8.2 | -8.8 | -7.3 | -9.8 | -8.2 | -8 | -5.8 | -7.1 | -9.1 | -8.6 | -8.3 | -7 | -6.9 | -10.1 | -8.4 | -8.1 | -8.1 | -7.2 | -9.3 | -9.6 | -8.7 | -7.9 | -8.4 | -8 | -8.6 | -9.1 | -9.8 | -6.9 | -8.4 | -8.5 | -9.7 | -7.9 | -7.8 | -7.4 | -9.1 | -7.8 | -7.2 | -7.9 | -8.9 | -10.7 | -6.4 | -7.7 | -8.4 | -8.4 | -8.2 | -8 | -8.1 | -7.8 | -8.8 | -8.2 | -8.2 | -9.2 | -7.5 | -9.3 | -8 | -9.1 | -7.7 | -7.4 | 0.579977 |
CHGVWBRUCGRKCV-UHFFFAOYNA-N
|
S1C(N2C(=C(C(O)=C2O)C(=O)C=3OC=CC3)C=4OC(=CC4)C)=NC5=C1C=C(C=C5)C
| -9.1 | -8.5 | -8.6 | -9.4 | -8.7 | -8.4 | -4.8 | -8.3 | -9.2 | -6.5 | -7.9 | -7.9 | -7.9 | -8.2 | -7.3 | -8 | -9.3 | -8.5 | -9.9 | -11.9 | -6.7 | -7 | -9 | -9.5 | -5.9 | -9.3 | -9.5 | -7.5 | -7.7 | -9.9 | -9.5 | -8.6 | -6.9 | -8.5 | -8.3 | -7.2 | -8.2 | -8 | -8.2 | -8.9 | -7.6 | -8.3 | -10.4 | -10 | -7.2 | -9 | -9.2 | -8.5 | -9 | -8.1 | -9.2 | -8.9 | -7.6 | -9.1 | -8.7 | -7.8 | -8.2 | -7.2 | 0.387636 |
IJOSUIZYVPHGHW-HCKMINDGNA-N
|
ClC1=C(S(=O)(=O)N(CC)CC)C=C(C=C1)C(=O)NC2=NOC(=C2)C
| -7.7 | -9.4 | -7 | -8.3 | -9.6 | -7.5 | -7.5 | -7.5 | -8.9 | -7.9 | -7.5 | -7.1 | -7 | -7.8 | -7.3 | -8 | -8.4 | -7.7 | -8.9 | -9.2 | -7.7 | -6.5 | -7.1 | -8.6 | -5.4 | -7.7 | -8.1 | -7 | -8.7 | -8.2 | -8.4 | -7.6 | -7.8 | -8.2 | -7.9 | -8.2 | -7.2 | -7.4 | -8.8 | -8.1 | -6.3 | -7.3 | -8.4 | -8.3 | -8.3 | -7.9 | -7.9 | -8.3 | -8.2 | -7.6 | -8.6 | -7.7 | -7.4 | -9 | -7.5 | -8.8 | -7.9 | -9.3 | 0.842239 |
OFQLFSIQHRSORX-PKSOQXRJNA-N
|
ClC=1SC(S(=O)(=O)NC(=O)C2(N(CC2)C(=O)CC3=CC(=CC(=C3)C)C)C)=CC1
| -8.4 | -7.7 | -8.8 | -9.5 | -9.1 | -8.6 | -5.9 | -7.8 | -10 | -8.3 | -9.3 | -7.6 | -7.8 | -10.1 | -7.7 | -8.2 | -8.1 | -9.1 | -9.5 | -9.7 | -7.9 | -7.9 | -9 | -9.1 | -5.3 | -9.3 | -8.8 | -8.2 | -8.8 | -9.7 | -9.3 | -8.7 | -7.7 | -8.8 | -7.6 | -8.7 | -7.4 | -8.5 | -8.8 | -9.4 | -7.3 | -7.7 | -9.6 | -9.9 | -10 | -9.2 | -8.7 | -9.5 | -9 | -10.1 | -9.3 | -9.3 | -8.7 | -9.4 | -9 | -9.2 | -9.4 | -7.6 | 0.773974 |
XMEQLFBOYMUIIG-MPIMZMORNA-N
|
S(=O)(=O)(CC=1N=C(OC1C)C=2C=CC(=CC2)C)CC(=O)NC3=CC=C(OCC)C=C3
| -7.7 | -9.4 | -8.6 | -10.4 | -9.7 | -8.4 | -4.8 | -7.4 | -9.1 | -7.1 | -8 | -8.6 | -6.9 | -8.3 | -8.8 | -7.8 | -8.9 | -9.7 | -8.6 | -10.5 | -6.8 | -7.9 | -8.7 | -8.9 | -5.5 | -7.4 | -9.3 | -8 | -8.5 | -8.2 | -8.3 | -7.9 | -9.5 | -9.5 | -8.7 | -9.3 | -8.8 | -8.2 | -10.4 | -9.5 | -6.5 | -7.9 | -9.3 | -8.6 | -9.4 | -8.7 | -10.8 | -9.3 | -8.6 | -9.1 | -9.2 | -8.6 | -7.4 | -8.8 | -7.3 | -9.3 | -8.2 | -9.4 | 0.584047 |
QLEMXKCIAQLFMM-UHFFFAOYNA-N
|
O1CC2(COC1C3=C(O)C=CC=C3)COC(OC2)C4=C(O)C=CC=C4
| -8.2 | -8.8 | -10 | -9.5 | -9.8 | -8.6 | -7.6 | -7.9 | -9 | -8 | -8.5 | -7.9 | -7.6 | -8.4 | -7.4 | -8.1 | -8.8 | -8.5 | -9.4 | -10.6 | -7.5 | -6.8 | -9 | -9.2 | -6.9 | -8.9 | -9.3 | -8.2 | -9.3 | -8.2 | -8.2 | -8.2 | -9.1 | -10.2 | -8.5 | -7.6 | -8.6 | -7.8 | -8.8 | -8.7 | -7.7 | -8.5 | -9.2 | -9.5 | -9.6 | -9.5 | -10 | -9.7 | -9.4 | -8.7 | -9.5 | -7.5 | -8.3 | -8.6 | -7.9 | -11 | -8.6 | -9.5 | 0.87228 |
ZRERYQREQUVUCL-LNNLXFCONA-N
|
FC=1C=CC(NC(=O)CCC2=NC3=C(N(C2=O)C)N(N=C3C)C4=CC=C(C=C4)C)=CC1
| -9.7 | -9.4 | -9.8 | -10.5 | -11 | -9.1 | -8.4 | -8.3 | -10 | -7.8 | -8.9 | -9.3 | -8.2 | -10.7 | -9.1 | -10.3 | -9.8 | -9.7 | -10.2 | -11.3 | -7.5 | -8.2 | -9.6 | -10.2 | -8.9 | -9.2 | -9.6 | -9.5 | -9.2 | -8.5 | -9.2 | -9 | -10.5 | -10.5 | -8.5 | -8.8 | -9.4 | -8.7 | -9.7 | -11.2 | -8.2 | -8.4 | -10.8 | -10.9 | -9.5 | -9.6 | -11 | -10.2 | -10.3 | -10 | -10 | -9.5 | -8.8 | -9.8 | -10.2 | -11.3 | -9.7 | -9.8 | 0.537266 |
WHVGRGQRVIEYBF-GPQMBLKYNA-N
|
BrC=1OC(C(=O)NC2=C(C=C(N(CC)CC)C=C2)C)=CC1
| -8.6 | -8.7 | -7.6 | -8.2 | -8.4 | -7.1 | -8.4 | -6 | -6.9 | -6.6 | -7.3 | -8 | -6.1 | -8.4 | -7.4 | -7.2 | -7.5 | -7.7 | -7.8 | -8.9 | -7.2 | -6.9 | -7.2 | -7.4 | -6.3 | -7.3 | -7.8 | -6.7 | -7.8 | -7.4 | -7.7 | -7.4 | -8 | -8.1 | -7.6 | -7.5 | -7.4 | -7.3 | -7.8 | -7.5 | -6.4 | -6.9 | -7.8 | -7.4 | -8.1 | -7.5 | -8.4 | -7.7 | -8.4 | -7 | -7.6 | -7.5 | -7.2 | -7.6 | -7.3 | -8.9 | -7.3 | -7.8 | 0.865746 |
LWBCWJJNBXTGBA-UHFFFAOYNA-N
|
C=1(OC(CSCC=2OC(CN(C)C)=CC2)=CC1)CN(C)C
| -6.5 | -6.7 | -7.1 | -7.2 | -7.1 | -5.9 | -7.1 | -5.4 | -6.8 | -6.2 | -6.1 | -6.6 | -5.5 | -7.2 | -5.6 | -5.8 | -6.1 | -6.2 | -6.3 | -7.3 | -6.8 | -5 | -6.2 | -6.6 | -6.3 | -5.7 | -6.3 | -6 | -6.9 | -6.6 | -6.3 | -5.5 | -6.8 | -7.5 | -7 | -6.7 | -7.1 | -6.2 | -6.3 | -7.4 | -5.6 | -5.3 | -6.6 | -6.5 | -7 | -5.8 | -6.7 | -6.3 | -7 | -6.1 | -6.7 | -6.5 | -5.9 | -6.6 | -5.7 | -7.6 | -6.2 | -7.3 | 0.745894 |
SKPDUMIEGIXXAE-UHFFFAOYNA-N
|
C1C(C2=CC(=C(C=C2)C)C)=NN(C(C)=O)C1C3=CC=C(C=C3)Br
| -9.1 | -8.9 | -8.7 | -9.6 | -9.8 | -9.1 | -6.1 | -7.9 | -10.4 | -7.6 | -8 | -8.4 | -7.5 | -9.7 | -8.9 | -8.4 | -8.8 | -8.2 | -9.8 | -10.2 | -9.2 | -8.3 | -9.4 | -9.3 | -6.1 | -8.6 | -9.7 | -8.5 | -8.8 | -8.1 | -8.6 | -8.5 | -9 | -8.6 | -8.1 | -8.6 | -8.2 | -8.8 | -9.5 | -11.2 | -7.6 | -8.5 | -10 | -9.5 | -10.4 | -8.6 | -10.4 | -8.2 | -9.1 | -8.8 | -9.5 | -9.3 | -8.7 | -8.7 | -8 | -8.2 | -8.4 | -7.3 | 0.74902 |
AYGPZQNRASPMIC-UHFFFAOYNA-N
|
O=C1C=2C(C(C3=C1C=CC=C3)=CC=4C(OC)=CC(OC)=CC4)=CC=CC2
| -8.1 | -8.1 | -8.1 | -10.5 | -9.8 | -8.5 | -6.1 | -8.1 | -10 | -7.3 | -9.3 | -8.1 | -7.5 | -10.3 | -7.2 | -9.4 | -9.2 | -7.6 | -11.2 | -10.9 | -8.8 | -6.9 | -8.7 | -9.2 | -6.4 | -9.7 | -9.6 | -7.4 | -9.4 | -8.6 | -10.1 | -9.3 | -7 | -7.9 | -10 | -9 | -8.6 | -8.7 | -11.3 | -12.2 | -7.7 | -7.2 | -9.8 | -9.8 | -10.1 | -8.6 | -9.2 | -8.1 | -9.7 | -8.2 | -9.2 | -9.6 | -8.3 | -9.4 | -9.4 | -7.3 | -8.4 | -6.8 | 0.534472 |
OCXDEIPEDPQYNP-MPIMZMORNA-N
|
O1C(CNC(=O)C2=C(N3N=C(C(=C3N=C2)C4=CC=CC=C4)C)C)=CC=C1C
| -10 | -11 | -9.1 | -10.6 | -9.6 | -10.4 | -9.1 | -8 | -9.6 | -7.5 | -8.7 | -9.1 | -7.6 | -9.3 | -9.1 | -9.1 | -9 | -8.7 | -9.4 | -10.5 | -7.5 | -7.8 | -9.4 | -9.8 | -6.7 | -9.3 | -10 | -7.7 | -11.3 | -8.7 | -9.6 | -8.9 | -10.5 | -9.5 | -9.4 | -9.9 | -9.3 | -9 | -10.1 | -10.6 | -8.1 | -7.9 | -10 | -9.7 | -9.6 | -9.1 | -10.9 | -9.3 | -9.7 | -9.4 | -9.4 | -9.6 | -8.4 | -9 | -8.2 | -9.3 | -8.3 | -7.7 | 0.600004 |
OFCINMMMXAVXGD-PKSOQXRJNA-N
|
ClC1=C(S(=O)(=O)N2CCCC2)C=C(C=C1)C(OCC(=O)NC3CCCCC3)=O
| -9.3 | -9.4 | -8.8 | -10.1 | -9.9 | -8.1 | -8.8 | -7.3 | -8.7 | -7.5 | -7.8 | -8.6 | -7.3 | -9.9 | -7.8 | -7.9 | -9.2 | -9.1 | -8.5 | -9.4 | -6.9 | -8.2 | -7.9 | -8.7 | -9.4 | -8 | -8.7 | -8.5 | -9.6 | -7.7 | -8.2 | -8.1 | -8.9 | -8.6 | -7.4 | -9.4 | -9.1 | -8.2 | -9 | -10.4 | -7.2 | -7.1 | -8.9 | -9.6 | -9.5 | -8.1 | -9.2 | -9.4 | -9.1 | -8.3 | -8.6 | -8.6 | -7.4 | -9.2 | -7.8 | -10.1 | -8 | -9.2 | 0.70299 |
QMYKSZMTKWYSSO-UHFFFAOYNA-N
|
O=C(N1CC(N(CC1)C=2C=C(C=CC2)C)C)C=3C=CN=CC3
| -8.3 | -8.7 | -8.4 | -8.4 | -8.7 | -9 | -6.6 | -7.2 | -8.5 | -7.9 | -7.4 | -7.3 | -6.5 | -9.1 | -7.5 | -8.3 | -8.3 | -8.1 | -9.2 | -10 | -6.4 | -7.7 | -8.9 | -8.8 | -6 | -7.9 | -9.2 | -6.9 | -9.3 | -8.4 | -8.4 | -8.2 | -7.5 | -8.7 | -8.7 | -7.6 | -8.2 | -7.5 | -8.7 | -8.5 | -7.2 | -7.3 | -8.9 | -9.1 | -8.6 | -8.4 | -9.3 | -8.5 | -8.9 | -8.6 | -8.9 | -7.8 | -7.9 | -8.2 | -8.4 | -9 | -8.5 | -7.6 | 0.854537 |
CAXMRHXEZIZOER-LMHDSRGONA-N
|
O(C(=O)N1[C@@H](CC=2C(C1)=CC=CC2)C(=O)N[C@H](C)C(=O)NCC=3OC=CC3)C(C)(C)C
| -8.8 | -8 | -9.2 | -9 | -9.8 | -8.6 | -5.9 | -8 | -8.4 | -8.7 | -8 | -7.9 | -7.6 | -8.4 | -7.5 | -8.1 | -9 | -8.3 | -9.7 | -10.3 | -7.8 | -6.5 | -8.5 | -9.3 | -6.3 | -8.7 | -7.4 | -8.5 | -8.1 | -7.8 | -7.8 | -7.6 | -7.8 | -9 | -7.2 | -8.7 | -7.8 | -8.1 | -8.3 | -8.8 | -7 | -7 | -9.4 | -10.4 | -9.7 | -8.8 | -10.5 | -8.4 | -8.7 | -8.6 | -9.3 | -8.9 | -8.2 | -8.6 | -7.7 | -9.3 | -8.7 | -7.6 | 0.764205 |
UORUKIQEHZBDLV-UHFFFAOYNA-N
|
ClC1=CC(C2=C3C(NC(=C2C(OC)=O)C)=C4C(=C3O)C=CC=C4)=CC(OCC)=C1O
| -7.7 | -8 | -7.1 | -7.9 | -8.9 | -7.6 | -5.3 | -7.2 | -9.1 | -6.3 | -7.5 | -7.2 | -7.7 | -9.2 | -7.4 | -8.1 | -8.4 | -7.8 | -10.1 | -10.7 | -6.1 | -7 | -8.4 | -9.1 | -5.9 | -8.5 | -8 | -6.6 | -6.5 | -7.4 | -9.2 | -7.7 | -7.3 | -7.6 | -8 | -6.2 | -7.1 | -7.9 | -9.3 | -12.4 | -7.1 | -6.9 | -8.3 | -9.6 | -7.3 | -7.6 | -8.9 | -8.2 | -7.5 | -8.3 | -8.9 | -7.2 | -7.3 | -8.5 | -8.1 | -6.9 | -8.9 | -6.9 | 0.375438 |
XVCZKXKMGWYRPP-UHFFFAOYNA-N
|
S(=O)(=O)(NC=1C=C2C=3N(CCC2)C(=O)CCC3C1)C4=CC=C(C=C4)C
| -10.1 | -10.3 | -9.7 | -10 | -10.4 | -9.5 | -8.7 | -8.4 | -10.3 | -8.2 | -9.6 | -9.3 | -8.1 | -10.7 | -9.2 | -9 | -9.1 | -7.9 | -10 | -11.1 | -9 | -9.2 | -9.2 | -9.6 | -7 | -9.9 | -9.3 | -8.8 | -10.4 | -9.3 | -10 | -8.6 | -9 | -9.7 | -8.1 | -9.3 | -9 | -9.5 | -9.9 | -10.9 | -7.5 | -9.7 | -9.8 | -9.9 | -10 | -9.3 | -10.2 | -10.8 | -10.1 | -8.4 | -9.4 | -9.4 | -8.8 | -9.7 | -9.4 | -11.9 | -8.6 | -9.8 | 0.919201 |
VTSLPZQQSODKMR-UHFFFAOYNA-N
|
FC=1C=CC(C=2N3C(=NC=4C3=CC=CC4)C5=C(N2)C=CC=C5)=CC1
| -9.7 | -8.5 | -8.8 | -10 | -10.6 | -8.6 | -6.1 | -7.9 | -10.4 | -10.5 | -10 | -7.7 | -8.4 | -10.3 | -7.6 | -8.1 | -9.5 | -8.2 | -10.1 | -11.6 | -7.9 | -7.8 | -9.1 | -9.2 | -6.5 | -9.6 | -10 | -9.7 | -9.1 | -8.8 | -10.3 | -9.8 | -9.4 | -9.7 | -12.1 | -9.3 | -8.4 | -8.9 | -11.5 | -12.9 | -7.4 | -7.8 | -10.9 | -10.7 | -9.8 | -9.8 | -9.2 | -8.6 | -10 | -8.7 | -9.8 | -10.3 | -8.2 | -10.5 | -9.1 | -8.9 | -8.9 | -7.2 | 0.443019 |
BYDLIZLAVZRDTG-LQFNOIFHNA-N
|
O=C(N1N=C(CC1C2=CC=CC=C2)C=3C=CC(OC)=CC3)CCC(=O)O
| -9.6 | -7.6 | -8.8 | -8.7 | -9.2 | -7.8 | -7.2 | -7.8 | -9.9 | -8.9 | -8.2 | -8.1 | -7.6 | -9 | -7.8 | -7.8 | -8.5 | -8.3 | -9.1 | -10.4 | -8.7 | -7.8 | -8.3 | -8.5 | -5.9 | -8.8 | -8.8 | -8.9 | -8.3 | -8.6 | -8.1 | -7.5 | -7.8 | -9 | -9.5 | -8.4 | -8.2 | -8 | -9 | -10.4 | -7.1 | -8.2 | -9.5 | -10.4 | -9.7 | -8.6 | -8.9 | -7.8 | -8.4 | -8.5 | -9.3 | -8.9 | -7.6 | -9.2 | -8.1 | -9 | -8.2 | -7 | 0.865493 |
XUPPKPTWQNOYFH-DZQCGVKKNA-N
|
ClC1=CC(CNC=2C=CC(S(=O)(=O)N)=CC2)=CC(OCC)=C1OC
| -7.8 | -8.4 | -8.3 | -8.8 | -8.8 | -8 | -9 | -7.5 | -8 | -6.7 | -7.8 | -8 | -7.1 | -8.3 | -7.3 | -7.2 | -7.5 | -7.4 | -8.4 | -8.6 | -7.4 | -7.3 | -7.6 | -7.9 | -6.9 | -7.5 | -7.6 | -7.1 | -8.2 | -7.5 | -7.5 | -7.4 | -7.8 | -8.9 | -9.2 | -7.9 | -7.5 | -7.6 | -7.8 | -8.7 | -6.6 | -7.2 | -8.3 | -7.6 | -7.6 | -7.7 | -8.3 | -7.9 | -8.2 | -7 | -8.3 | -8.3 | -7.1 | -8.3 | -7.3 | -8.7 | -6.8 | -8.8 | 0.781347 |
YMVHZSKEDGSNRM-UHFFFAOYNA-N
|
N1(C(C)C)C=2C(N=C1)=CC(NCC3=NC=CC=C3)=CC2
| -8.5 | -8.9 | -8.6 | -8.7 | -8.4 | -7.8 | -8.8 | -6.3 | -7.7 | -7.3 | -7.8 | -8.5 | -7.9 | -8.6 | -7.9 | -7.2 | -8.4 | -7.8 | -8 | -8.6 | -7.9 | -7.2 | -7.5 | -8.3 | -8.1 | -8.4 | -7.7 | -7.7 | -7.9 | -7.4 | -7.6 | -7.5 | -8.2 | -8.8 | -8.8 | -8 | -8 | -7 | -7.7 | -9.2 | -6.6 | -7.2 | -8 | -7.9 | -8.2 | -7.7 | -8.8 | -8.4 | -8.2 | -7.4 | -8 | -7.7 | -7.8 | -7.6 | -7.3 | -8.9 | -7.3 | -8.3 | 0.783875 |
SYKXUNIEZREANR-JKZKCNJSNA-N
|
O=C(NC=1C(N(=O)=O)=CC=CC1)CN2CCC(NC(=O)NC3=CC(OC)=CC=C3)CC2
| -9.3 | -8.2 | -8.8 | -10.4 | -10 | -9.6 | -7.1 | -8 | -9.8 | -7.3 | -8.6 | -8.1 | -8.5 | -9.1 | -8.1 | -8.1 | -9.3 | -9.3 | -9.6 | -10.3 | -7.2 | -9.3 | -8.6 | -9.9 | -8.2 | -8.8 | -8.6 | -8 | -9.8 | -7.8 | -8.2 | -8.5 | -9.5 | -9.8 | -10.1 | -9.7 | -9.5 | -8.4 | -9.3 | -10.6 | -7.2 | -7.8 | -10 | -9.6 | -9.9 | -9.6 | -10 | -9.9 | -8.7 | -9 | -10 | -8.8 | -7.9 | -9.5 | -9.2 | -10.3 | -8.8 | -9.7 | 0.460795 |
LTKYKJZUVWOMQH-MPIMZMORNA-N
|
O=C(N1CC(N2CCN(CC2)C3=CC=C(OC)C=C3)CCC1)NCCC(OCC)=O
| -8.6 | -7.7 | -8 | -8.5 | -8.7 | -7.9 | -6 | -7.3 | -8.4 | -7.9 | -7.9 | -7.5 | -6.8 | -7.9 | -7.9 | -7.1 | -8.8 | -7.9 | -8.5 | -8.8 | -5.9 | -7.1 | -8.3 | -8.7 | -5.7 | -8 | -7.8 | -7.5 | -8 | -8.1 | -8 | -7.7 | -7.8 | -8.7 | -7.4 | -7.9 | -7.6 | -7.6 | -7.8 | -8.1 | -6.7 | -7.8 | -9 | -8.5 | -9.1 | -8.1 | -8.4 | -7.9 | -8 | -8.5 | -8.6 | -8.1 | -7.6 | -8.4 | -7.6 | -5.7 | -7.8 | -8.2 | 0.682529 |
VIRPSYUDEWLJTO-VEWCPZSHNA-N
|
O=C(NCCN1CCCCC1)NC2=CC=C(C=C2)C(OCC)=O
| -7.7 | -8.5 | -8 | -8.8 | -9 | -7.5 | -8.7 | -6.5 | -7.7 | -6.9 | -7.3 | -8.2 | -7 | -8.7 | -8.2 | -7.3 | -7.9 | -8 | -7.9 | -8.7 | -5.9 | -7.2 | -7.6 | -7.7 | -6.6 | -7.7 | -7.8 | -7.2 | -8.7 | -6.9 | -7.4 | -7.2 | -8.7 | -9 | -7.7 | -7.9 | -7.9 | -7 | -7.5 | -8.4 | -6.3 | -7.1 | -8.1 | -8.1 | -8 | -8.1 | -8.8 | -8.8 | -8.8 | -7.8 | -8 | -7.3 | -7.3 | -8 | -7.8 | -9.2 | -7.3 | -8.8 | 0.790331 |
QWDJZNALIWSCHY-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=C(C(=O)N3CC(CCC3)C(F)(F)F)C=CC2C
| -9.8 | -9.6 | -8.8 | -9.9 | -9.5 | -8.4 | -7.8 | -8.6 | -9.9 | -8.8 | -9.1 | -7.8 | -7.9 | -9.8 | -8.9 | -8.8 | -9.4 | -9.4 | -9.7 | -10.4 | -8.7 | -7.7 | -9.2 | -9.5 | -6.5 | -9.1 | -9.7 | -8.3 | -10 | -8.3 | -9.8 | -9.1 | -8.2 | -9.3 | -7.8 | -8.5 | -9.3 | -9 | -10.9 | -9.7 | -7.7 | -8.4 | -10 | -10.2 | -9.9 | -9.4 | -9.3 | -9.8 | -9.7 | -8.4 | -9.8 | -9 | -8.5 | -10.3 | -9.3 | -10.3 | -8.9 | -9.7 | 0.753977 |
ALJIEVIJBAJISI-FIKUUHDINA-N
|
O=C(N)/C(=N/NC1=CC=C(C=C1)C(=O)C)/C2=NC(CC=3C2=CC=CC3)(C)C
| -9.5 | -8.8 | -8.5 | -9.4 | -9.8 | -8.3 | -6.8 | -8.3 | -10.4 | -6.8 | -8.6 | -8.4 | -7.9 | -9.5 | -8.1 | -8 | -9.5 | -9.1 | -9.9 | -10 | -8.3 | -8.4 | -8.7 | -9.3 | -6.1 | -8.5 | -8.9 | -7.7 | -8.8 | -7.9 | -8.6 | -8.5 | -8.1 | -8.7 | -7.8 | -9.3 | -8.1 | -8.5 | -9.4 | -10.7 | -7 | -8.2 | -10.3 | -10 | -8.3 | -7.9 | -8.5 | -8.2 | -9 | -8.7 | -10.1 | -9.2 | -8.2 | -8.5 | -8 | -9.5 | -8.3 | -7.2 | 0.486012 |
VNATTZOVBANMGI-RMXXABMTNA-N
|
O1C=2C=C(C3=NN(C=C3/C=C/C(=O)NCCCN4CCOCC4)C5=CC=CC=C5)C=CC2OCC1
| -9.9 | -8.6 | -9.1 | -10.8 | -9.9 | -9.5 | -6.8 | -8.5 | -9.4 | -8.7 | -8.5 | -8.8 | -8.9 | -10.8 | -8.6 | -9.3 | -9.5 | -9.3 | -10.7 | -12.2 | -6.7 | -8.8 | -9.3 | -9.4 | -5.9 | -9.2 | -9.9 | -7.4 | -6.7 | -8.8 | -9.2 | -9.4 | -8.9 | -9.5 | -10.1 | -9.4 | -9.5 | -9.4 | -8.9 | -9.1 | -8.1 | -8.6 | -10.4 | -10.4 | -10.8 | -9.1 | -10.1 | -8.5 | -11 | -9.3 | -11 | -9 | -8.7 | -9.9 | -8.3 | -6.4 | -9.4 | -8.3 | 0.399274 |
UJTVZASACOEBIH-LILDFLRNNA-N
|
O=C(NC1CCCC1)C2=C(C3=CC=CC=C3)C=CC=C2
| -8.9 | -8.5 | -9.2 | -8.7 | -9 | -8.5 | -7.5 | -6.9 | -9 | -8.8 | -9 | -7.1 | -7 | -9.2 | -6.4 | -7.4 | -8 | -7.8 | -8.7 | -9.3 | -8.7 | -8.6 | -8.3 | -8.3 | -8.6 | -8.7 | -9.4 | -8.8 | -8.1 | -7.3 | -8.4 | -7.8 | -8.3 | -8 | -9.4 | -8.2 | -8 | -7.7 | -9.9 | -9.8 | -6.4 | -6.4 | -8.8 | -9.2 | -8.5 | -8.7 | -8.1 | -9.2 | -8.1 | -7.8 | -8.3 | -8.8 | -7.4 | -9.1 | -8.5 | -9.3 | -7.2 | -7.8 | 0.8917 |
BCZRVBPYQNVZPO-MJFISYMWNA-N
|
ClC=1C=C(CNC(=O)C2(OC=3N=CC=C(C3C2)C4=CC(=CC=C4)C(=O)N)C)C=CC1
| -9.5 | -9.7 | -10.4 | -11.2 | -11.1 | -9.6 | -6.7 | -8.7 | -11.5 | -10.1 | -10 | -9.8 | -9.2 | -11.5 | -8.5 | -9.6 | -9.9 | -9.8 | -11.5 | -12 | -8.2 | -8.8 | -10.1 | -10.5 | -7.5 | -10 | -9.8 | -10.1 | -10.8 | -10.3 | -10.7 | -9 | -9 | -11 | -9.5 | -9.7 | -10.1 | -9.9 | -10.6 | -12.3 | -8.6 | -8.3 | -10.9 | -11.2 | -10.6 | -9.8 | -9.9 | -10.5 | -11 | -9.8 | -10.9 | -10.3 | -9.4 | -10.7 | -9.4 | -9.6 | -10.2 | -10.7 | 0.658663 |
GZFBOMZAQBAFPC-UHFFFAOYNA-N
|
ClC=1C(OCC2=C(Cl)C=C(Cl)C=C2)=C(OC)C=C(CNCCO)C1
| -7.5 | -9 | -7.4 | -8.2 | -7.7 | -7.2 | -7.7 | -6.5 | -8 | -6.7 | -7.5 | -7.3 | -6.5 | -7.9 | -7.7 | -7.1 | -7.6 | -7.5 | -8.3 | -8.9 | -7.6 | -6.1 | -7 | -7.4 | -7.3 | -7.6 | -8.4 | -6.6 | -8 | -7.5 | -7.9 | -7.2 | -7.4 | -7.5 | -7 | -7.9 | -6.8 | -7.1 | -7.3 | -8.3 | -6.2 | -6.6 | -7.5 | -7.8 | -7.8 | -7.4 | -7.9 | -8 | -7.6 | -7.8 | -7.9 | -7.6 | -7.1 | -7.9 | -7.2 | -9.1 | -6.7 | -7 | 0.65928 |
AAKWMGDOOVHENN-UHFFFAOYNA-N
|
O(C1=CC=C(C2N(CCC3=C2NC=4C3=CC=CC4)CCCN5N=CC=C5)C=C1)CC
| -9.5 | -8.1 | -9.1 | -9.4 | -8.3 | -7.6 | -6.2 | -7.5 | -9 | -8.9 | -7.4 | -7.4 | -7.7 | -8.8 | -7.3 | -8 | -8.7 | -8.4 | -9.6 | -10.3 | -7.3 | -7.1 | -8.7 | -9.3 | -5.6 | -7.7 | -7.1 | -9.5 | -8.6 | -8.1 | -7.7 | -7.9 | -7.2 | -8.1 | -9.3 | -8.1 | -8.6 | -8 | -8.2 | -10.6 | -7.3 | -7.5 | -9.1 | -9.7 | -9.3 | -8.3 | -9.3 | -8 | -8 | -8 | -9.5 | -9.4 | -7.7 | -9.3 | -8.1 | -6.4 | -8.7 | -7.1 | 0.48463 |
HWTRBHLFGDIXMD-UHFFFAOYNA-N
|
O(CCNC1=CC(N2CCCCC2)=CC=C1N(=O)=O)C=3C(=CC=CC3)C
| -8.5 | -9.5 | -8.2 | -9.3 | -8.9 | -8.5 | -7.7 | -6.7 | -8.8 | -5.8 | -8 | -8.2 | -7.4 | -8.7 | -8 | -7.5 | -8.2 | -8.4 | -8.3 | -9.9 | -7.4 | -7.4 | -7.9 | -8.8 | -8.1 | -8.2 | -8 | -7.8 | -8.9 | -7.8 | -8.5 | -7.6 | -8.7 | -8.8 | -9.3 | -8.4 | -8.4 | -7.8 | -8.7 | -10.1 | -7.2 | -7.7 | -8.7 | -8.3 | -9.3 | -8.5 | -9.8 | -9.1 | -8.8 | -8.3 | -8.5 | -8.3 | -8.1 | -8.7 | -7.7 | -9 | -8 | -8.3 | 0.453294 |
DBOIRMRDVWDZMC-MPIMZMORNA-N
|
S(=O)(=O)(N1CCN(C(=O)CC1)CCOC(=O)NC=2C=CC(F)=CC2)C3=CC=C(C=C3)C
| -9.7 | -7.8 | -9.2 | -10.3 | -9.8 | -8.7 | -7.5 | -6.8 | -9.8 | -8.8 | -7.8 | -8.6 | -7.6 | -9.6 | -8.8 | -8.6 | -8.6 | -9.7 | -10.1 | -10.2 | -7.9 | -7.9 | -9.7 | -9.7 | -8.5 | -9 | -8.7 | -8.1 | -10.2 | -9.2 | -9.3 | -8.2 | -9.8 | -10 | -8.5 | -10 | -8.6 | -8.7 | -9.2 | -11.8 | -7 | -8.5 | -10.1 | -10.5 | -9.5 | -9.5 | -10.2 | -9.4 | -9.5 | -9.4 | -9.5 | -8.5 | -8.2 | -10 | -8.1 | -10.1 | -9.3 | -9.5 | 0.731461 |
JFVMANGBCPFWID-UHFFFAOYNA-N
|
O=C(N1CCCCC1)CN2N=C(C=CC2=O)C=3C=CC=CC3
| -8.3 | -10.1 | -8.7 | -9.3 | -9.4 | -8.6 | -8 | -7.1 | -9.6 | -8.5 | -8.6 | -9.1 | -7.6 | -9.3 | -8.7 | -8.5 | -8.7 | -8.7 | -8.9 | -10 | -8.7 | -7.4 | -8.5 | -8.7 | -7 | -8.4 | -9.2 | -8 | -9.3 | -8.4 | -8.5 | -8.3 | -8.8 | -9.6 | -9.8 | -9.3 | -8 | -8 | -9 | -10.7 | -7.7 | -8.1 | -9.6 | -9.5 | -9.8 | -8.4 | -10 | -9.1 | -9.8 | -8.6 | -9.2 | -8.7 | -8.4 | -9.5 | -8.4 | -9.5 | -8.6 | -8.9 | 0.869508 |
VDIKPYGAXSVWKU-MPIMZMORNA-N
|
S(CCC(=O)N(CC(=O)NC=1C(F)=CC=CC1F)CC)C2=CC=C(C=C2)C
| -8.5 | -9 | -8.4 | -9.1 | -9.6 | -8 | -8.4 | -7.3 | -9.3 | -8.3 | -7.5 | -8.1 | -6.9 | -8.4 | -7.6 | -7.7 | -8.4 | -8.4 | -8.3 | -9.1 | -7.8 | -7.1 | -7.9 | -8.3 | -6.7 | -8 | -7.6 | -8 | -8.4 | -6.8 | -8 | -7.2 | -8.5 | -8.6 | -8.2 | -9 | -9 | -7.7 | -8.5 | -9.6 | -6.6 | -7.9 | -9.2 | -9.3 | -9 | -8.3 | -9.2 | -8.7 | -8.4 | -8.9 | -8.5 | -8 | -7.8 | -8.3 | -8.3 | -9.8 | -8.1 | -9.1 | 0.683783 |
IIKSZRFVYVTNHL-KGCNKATMNA-N
|
ClC1=CC=C(C=2NN=C(NC(=O)C)C2)C=C1
| -7.4 | -8.8 | -7.9 | -8.4 | -8.3 | -7.4 | -7.9 | -6.8 | -7.6 | -7 | -7.3 | -8.5 | -6.9 | -8.9 | -8 | -7.4 | -7.3 | -7.5 | -7.8 | -9 | -8.1 | -6.7 | -7.3 | -7.6 | -7.3 | -7.7 | -7.9 | -6.9 | -7.5 | -6.8 | -7.9 | -7.2 | -8 | -9.6 | -8.9 | -7.5 | -7.4 | -6.8 | -7.7 | -8.7 | -6.3 | -7.2 | -7.8 | -7.2 | -8.4 | -7.6 | -8.7 | -7.6 | -8 | -7.2 | -7.8 | -7.5 | -7.1 | -8.2 | -7.1 | -8.2 | -6.7 | -7.7 | 0.840933 |
NJTZMIHDOWMIPK-LILDFLRNNA-N
|
O=C(NC1=C(C=CC=C1)C)C(CC2=CC=CN=C2)C#N
| -8.7 | -9.1 | -8.1 | -8 | -8.4 | -8 | -8.4 | -6.4 | -8.5 | -7.9 | -7.8 | -8.2 | -6.6 | -8.6 | -7.7 | -7.5 | -7.8 | -8.2 | -8.2 | -8.7 | -8.2 | -7.2 | -7.2 | -7.8 | -7.5 | -7.5 | -8.6 | -7.9 | -8.1 | -7.8 | -7.6 | -7.7 | -8.5 | -8.4 | -9 | -7.9 | -7.6 | -7.1 | -8.4 | -9.5 | -6.5 | -7.2 | -8 | -8.3 | -8.3 | -8.2 | -8.3 | -7.9 | -8.4 | -7.3 | -8.1 | -8.5 | -7.5 | -8.4 | -7.6 | -8.8 | -7.2 | -8.2 | 0.923882 |
JJVCMIMXPMXTEE-MPIMZMORNA-N
|
S(=O)(=O)(N1CCOCC1)C=2C=C(C(=O)NC3CCCC=4C3=CC=CC4)C(F)=CC2
| -10.2 | -11 | -9.8 | -10.8 | -11.3 | -9.7 | -9.8 | -8.1 | -10.2 | -8.4 | -9.6 | -8.1 | -8.3 | -10.9 | -9.2 | -9.1 | -9.7 | -9.2 | -10.8 | -12.3 | -7.8 | -8.7 | -9.9 | -10.1 | -6.8 | -9.8 | -8.9 | -9 | -9.4 | -8.6 | -10.1 | -9.5 | -9.3 | -10.5 | -8.4 | -9.8 | -9.4 | -9.6 | -10.2 | -10.2 | -8.6 | -8 | -10.6 | -10.1 | -10.1 | -9.2 | -10.7 | -10.7 | -10.3 | -10.2 | -10.1 | -10 | -8.4 | -11.2 | -8.9 | -11.3 | -9.1 | -10.6 | 0.828409 |
LJHOZIJRQFNMBM-GOTSBHOMNA-N
|
O[C@H]([C@H](CCCC)C(=O)N(CC=C)C1=CC=CC=C1)C=2C=CC(=CC2)C(=O)C
| -8.2 | -7.6 | -7.8 | -8.4 | -8.5 | -6.8 | -6.4 | -6.8 | -8.8 | -8.1 | -7.4 | -6.9 | -6.4 | -8.4 | -7 | -7.7 | -7.8 | -7.3 | -8.8 | -9.4 | -7.6 | -7.4 | -7.5 | -7.2 | -6.8 | -7.4 | -8.2 | -8.4 | -8.6 | -7.5 | -7.5 | -6.8 | -7.5 | -8.4 | -8.7 | -7.8 | -8 | -7.3 | -8.9 | -10.2 | -6.5 | -7.1 | -9 | -8.7 | -9.4 | -7.4 | -8.2 | -8.4 | -7.7 | -7.3 | -8.7 | -8.6 | -6.9 | -7.5 | -7.1 | -9.4 | -7.3 | -6.5 | 0.46938 |
WSKXOBDZOLJWLI-AORREOQQNA-N
|
O(C1=CC(NC(=O)COC(=O)/C=C/C=2OC=CC2)=CC=C1)C
| -7.9 | -8.3 | -7.9 | -8.5 | -8.4 | -6.9 | -8.7 | -6.3 | -7.7 | -7.2 | -7.6 | -8.3 | -6.9 | -8.6 | -8.2 | -7 | -7.7 | -7.7 | -7.9 | -8.7 | -7.6 | -6.9 | -6.9 | -7.4 | -7 | -7.3 | -8.1 | -7.6 | -7.7 | -7.7 | -7.4 | -7.5 | -8.5 | -8.4 | -8.6 | -8 | -7.9 | -7 | -7.8 | -9 | -6.1 | -6.7 | -8 | -8.2 | -8.5 | -7.4 | -8.2 | -7.6 | -8.1 | -7.7 | -8.1 | -7.7 | -7.3 | -7.8 | -7.3 | -8.5 | -7.6 | -8.2 | 0.654865 |
CFWWWQFZLQDMPG-XBTAAFKLNA-N
|
S1(=O)(=O)N=C(NCCC(OC(C(=O)NCC2=CC=CC=C2)C)=O)C3=C1C=CC=C3
| -9.7 | -9.1 | -8.7 | -10.6 | -10.5 | -8.8 | -8.4 | -7.4 | -9.3 | -7.8 | -8.3 | -9 | -7.6 | -9.7 | -8.8 | -7.6 | -9.5 | -8.9 | -8.1 | -10.2 | -8.2 | -7.2 | -8.7 | -9.9 | -9.4 | -8.5 | -8.6 | -9.2 | -9.4 | -7.8 | -8.7 | -7.6 | -8.8 | -9.3 | -9.7 | -9.7 | -9 | -8.1 | -10 | -11.3 | -7.1 | -7.7 | -9.5 | -10.1 | -9.5 | -8.4 | -9.6 | -8.4 | -9.5 | -8.9 | -9.8 | -9.2 | -7.9 | -9.6 | -8.9 | -10.3 | -7.7 | -9.8 | 0.660365 |
MCPPQLBEXJTWJC-HCKMINDGNA-N
|
ClC1=CC=C(NC(=O)C2=C3N(N=C2)C=CC=N3)N=C1
| -7.6 | -9.3 | -8.3 | -8.3 | -8.1 | -7.4 | -8.5 | -6.9 | -8.1 | -7.8 | -7.2 | -8.7 | -7.3 | -9.2 | -8.1 | -7.2 | -7.6 | -7.9 | -8.3 | -8.9 | -8 | -6.9 | -7.4 | -7.1 | -8.1 | -7.3 | -7.8 | -7.6 | -7.9 | -7.1 | -7.5 | -7.7 | -7.5 | -9.4 | -8.2 | -7.7 | -8.1 | -7 | -7.9 | -8.7 | -6.4 | -7.1 | -7.9 | -7.7 | -7.9 | -7.9 | -8.7 | -8.2 | -8.5 | -7.7 | -8.7 | -8.4 | -7.7 | -7.7 | -7.1 | -8.2 | -7.4 | -8.4 | 0.77534 |
KAWYYXINCZJDIR-YAQRNVERNA-N
|
S1CCC(NC(=O)CCCC2=CC=CC=C2)C1=O
| -7.8 | -8.8 | -8.1 | -7.9 | -7.9 | -7.2 | -8.2 | -6.5 | -8 | -7.3 | -7.1 | -7.6 | -6.1 | -7.8 | -7.4 | -6.9 | -7.3 | -8.9 | -7.7 | -8.5 | -7.5 | -6.6 | -7.5 | -7.2 | -7.1 | -6.9 | -8 | -7.1 | -7.5 | -6.6 | -7.2 | -6.5 | -7.2 | -8.1 | -7.9 | -7.3 | -7.3 | -6.7 | -7.5 | -8.9 | -5.6 | -6.4 | -7.5 | -7.8 | -7.7 | -7.1 | -8.3 | -7.5 | -8 | -7.8 | -7.9 | -7.1 | -7.4 | -7.9 | -6.9 | -8.6 | -7 | -7.7 | 0.885184 |
RUAPLDLQHBIJCW-UHFFFAOYNA-N
|
ClCC1(N(S(=O)(=O)C2=CC=CC=C2)C1)C
| -6.6 | -7.6 | -7.1 | -6.8 | -6.8 | -6.6 | -7.3 | -5.5 | -6.9 | -7.2 | -6.1 | -6.5 | -5.6 | -7 | -6 | -6.2 | -6.4 | -5.7 | -6 | -6.7 | -6.6 | -5.5 | -6.1 | -6.4 | -6.6 | -6.2 | -7 | -6.9 | -6.5 | -5.8 | -6.4 | -6 | -6.4 | -6.9 | -7.5 | -6.5 | -6.2 | -5.5 | -6.5 | -7.5 | -5.2 | -6 | -6.8 | -7.3 | -6.8 | -6.5 | -6.2 | -6.2 | -6.7 | -6.5 | -6.4 | -6.7 | -6.3 | -6.6 | -6 | -7 | -6.2 | -6.2 | 0.600391 |
WNRQDTLKTIQXLR-WYUMXYHSNA-N
|
S=1(O)(O)=CC(NC(=O)CSC=2N(N=NN2)C3=C(C=C(C=C3)C)C)CC1
| -7.7 | -7.7 | -8.7 | -9.3 | -9 | -8.2 | -9.2 | -7.6 | -8.8 | -7.9 | -8.1 | -7.1 | -7 | -8.4 | -7.2 | -8.1 | -8.9 | -8.1 | -8.7 | -9.6 | -7.3 | -6.5 | -8.6 | -9.1 | -7.1 | -8.1 | -8.4 | -8.2 | -8.9 | -7.4 | -8 | -7.1 | -8.2 | -8.4 | -7.2 | -7.9 | -7.1 | -7 | -8.4 | -9.6 | -6.8 | -7.1 | -8.7 | -8.9 | -9.3 | -8.4 | -8 | -7.8 | -9 | -7.7 | -8.9 | -8 | -8.7 | -8.4 | -7.3 | -8.8 | -8.2 | -6.8 | 0.532579 |
JVLOVTMHRAALIR-SPEPDGBUNA-N
|
S1CCN(C=2C1=NC=CC2)C(=O)NC=3C=C(C=CC3)C(=O)NC4=CC(F)=C(C=C4)C
| -10.2 | -11.9 | -10.3 | -11.3 | -11.3 | -10.2 | -6.8 | -9 | -9.7 | -8.3 | -9.6 | -11.3 | -9 | -9.3 | -10.7 | -9.5 | -11.3 | -10 | -11.4 | -10.9 | -8.5 | -9 | -9.8 | -10.8 | -7.3 | -9.4 | -10 | -9.2 | -10.5 | -10.1 | -10 | -9.5 | -10.1 | -11.8 | -8.5 | -11 | -10.7 | -9.2 | -10.8 | -10.8 | -8.8 | -8.8 | -10.8 | -10.4 | -10.3 | -9.8 | -12.1 | -11.1 | -10.7 | -9.2 | -10.9 | -10.4 | -9.4 | -10.4 | -9.4 | -9.1 | -9.5 | -10.6 | 0.627963 |
MAEATYPMGGSSOL-UHFFFAOYNA-N
|
S1C(=C(C(=O)CCC(=O)N(CC2OC=3C(OC2)=CC=CC3)C)C=C1C)C
| -8.4 | -9.2 | -9.5 | -9.1 | -9.3 | -8 | -8.6 | -6.9 | -8.4 | -8.4 | -7.5 | -9.1 | -6.9 | -8.7 | -7.7 | -7.6 | -8.1 | -7.4 | -8.6 | -9.7 | -7.9 | -6.4 | -8.2 | -8.7 | -6.9 | -7.9 | -8.5 | -8.2 | -8.4 | -7.6 | -8.4 | -7.2 | -8.2 | -8.8 | -8 | -8.5 | -7.7 | -7.5 | -8.7 | -8.9 | -6.8 | -7.7 | -8.7 | -9.2 | -9.3 | -8 | -9.3 | -8.9 | -9.3 | -8.7 | -8.9 | -7.9 | -7.8 | -8.4 | -7.5 | -9.4 | -8.2 | -8.9 | 0.725844 |
CSOLVKDBCFUELX-HCKMINDGNA-N
|
OC=1N(C=C(C1)C(O)NC2=C(C=CC=C2)C(=O)NC)C(C)C
| -7.7 | -8 | -9.5 | -8.6 | -8.9 | -7.9 | -8.3 | -6.7 | -8.5 | -7.5 | -8.4 | -7.7 | -6.9 | -8.9 | -7.1 | -7.5 | -8 | -7.9 | -7.8 | -9.1 | -7.8 | -7.2 | -7.3 | -7.7 | -7.5 | -8.2 | -7.5 | -7.8 | -7.5 | -7.4 | -7.8 | -7 | -7.5 | -8 | -9.2 | -7.9 | -7.4 | -7.3 | -8.4 | -9.1 | -6.6 | -7.2 | -8.1 | -8.4 | -7.8 | -8.4 | -8.8 | -7.8 | -8.2 | -7.3 | -8.4 | -8.3 | -7.7 | -8.3 | -7.1 | -8.8 | -7.5 | -8 | 0.638068 |
ABZIABJDEAKCRJ-DZKAPGFWNA-N
|
S\1C=2N(C(C(=C(N2)C)C(OCC)=O)C3=CC=CC=C3)C(=O)/C1=C/C4=CC=C(OCC(=O)O)C=C4
| -7.9 | -9.1 | -8 | -8.6 | -9.8 | -7.9 | -0.7 | -7.7 | -8.4 | -8 | -7.8 | -7.3 | -7.6 | -7.2 | -8.7 | -7.1 | -9 | -8.7 | -8.5 | -9.9 | -6.3 | -7.9 | -8.4 | -9 | -4.7 | -8 | -7.7 | -7.5 | -9.2 | -7.1 | -7.7 | -7.6 | -7.1 | -8.2 | -7.5 | -7.4 | -8.5 | -8 | -7.4 | -8.6 | -8.2 | -7.4 | -8.8 | -10.5 | -10.1 | -9 | -8.8 | -9.3 | -8.2 | -7.5 | -9.5 | -8.5 | -7.3 | -8.8 | -7.9 | -8.5 | -8.2 | -7.2 | 0.522302 |
JOMNNJPPADTBDU-LILDFLRNNA-N
|
BrC=1C=C2C(=C(NC2=CC1)C(=O)NN)C3=CC=CC=C3
| -8.2 | -7.8 | -8 | -8.8 | -8.9 | -8.1 | -6 | -6.7 | -9.7 | -8.6 | -9 | -7 | -7 | -9.1 | -8.6 | -7.8 | -7.8 | -7.6 | -9.2 | -10.1 | -8.9 | -7.5 | -8.1 | -8.4 | -7.2 | -8.2 | -9.3 | -8.5 | -8.1 | -8.1 | -8.9 | -7.5 | -8.7 | -8.5 | -9.5 | -8.2 | -9.1 | -7.9 | -9.5 | -10.8 | -7 | -8.1 | -8.4 | -8.5 | -8.8 | -8.8 | -8.2 | -7.9 | -8.7 | -7.3 | -8.7 | -9.8 | -7.3 | -9.7 | -8.5 | -8.4 | -7.3 | -7 | 0.383569 |
DTMCOYOYXVFCKJ-UHFFFAOYNA-N
|
N1C(C=C(C2=C1C=CC(=C2)C)C)(C)C
| -7.1 | -8.2 | -7.9 | -7.8 | -8.1 | -7.5 | -7.5 | -6.1 | -7.9 | -7.2 | -7.2 | -7.5 | -6.3 | -8.6 | -7.8 | -6.8 | -6.5 | -6.7 | -8.1 | -8.1 | -7.5 | -7.8 | -7.5 | -7.4 | -7.6 | -7.8 | -8.3 | -7.6 | -8.2 | -6.7 | -7.6 | -7.1 | -7.3 | -7.7 | -7.9 | -7.8 | -7.6 | -6.7 | -8 | -9.1 | -5.7 | -6.8 | -7.5 | -7.3 | -7.7 | -6.6 | -8 | -7.9 | -7.2 | -7.1 | -7.8 | -8 | -7 | -7.9 | -7.2 | -8.3 | -6.1 | -7 | 0.654 |
KRBQNASIQIUOPN-UHFFFAOYNA-N
|
FC(F)(F)C1=CC(N2CCN(C3CCCN(C3)C(=O)C4=NOC(C5CC5)=C4)CC2)=CC=C1
| -8.7 | -9.2 | -9.9 | -10.3 | -10.5 | -8.8 | -5.9 | -8.3 | -9.7 | -7.7 | -9.6 | -8.6 | -8.1 | -9 | -8.7 | -8.4 | -9.5 | -9.3 | -10.7 | -10 | -7.2 | -8.9 | -9.7 | -9.6 | -6.7 | -9.5 | -10.2 | -8.5 | -8.9 | -9.1 | -9 | -8.4 | -10.3 | -10.1 | -8.8 | -8 | -8.4 | -9.4 | -9 | -8.8 | -7.8 | -9.1 | -11 | -10.5 | -10.3 | -9.4 | -9.3 | -9.8 | -10 | -9.2 | -10.4 | -8.8 | -9.1 | -8.9 | -8.6 | -10.9 | -8.9 | -10.2 | 0.707959 |
WMQWPCRPWZVUGS-UHFFFAOYNA-N
|
O=C1N(N=C(N2C1=CC3=C2C=CC(=C3)C)C)CC=4C=C(C=CC4)C
| -11.2 | -11.6 | -8.8 | -10 | -10 | -9.4 | -8.7 | -7.6 | -10.1 | -7.7 | -9.1 | -9.9 | -8.2 | -10.1 | -9.1 | -8.3 | -9.2 | -8.9 | -10 | -10.6 | -8.5 | -8 | -10 | -10 | -7 | -9.6 | -10.5 | -7.7 | -10.2 | -9.5 | -9.2 | -9.4 | -9.6 | -9.3 | -8.1 | -9.5 | -8.9 | -9.1 | -10.1 | -10 | -8.3 | -7.7 | -10.4 | -9.7 | -10.4 | -9 | -10.6 | -10 | -10 | -8.6 | -9.8 | -9.5 | -8.6 | -10.2 | -9.4 | -10.9 | -9.1 | -8.1 | 0.566255 |
UBWMEQXZVOVNNY-BDGWVKIONA-N
|
O(C1=CC(C(=O)NCCCNC(=O)C2=CC=CN=C2)=CC(OC)=C1)C
| -8.2 | -8.5 | -8.4 | -9.1 | -9 | -7.7 | -8.7 | -6.7 | -8.4 | -6.9 | -7.4 | -7.1 | -7.2 | -9.1 | -7.4 | -7 | -7.8 | -7.8 | -8 | -9.1 | -7.7 | -7.8 | -7.2 | -8.2 | -8 | -7.4 | -8 | -7.5 | -7.9 | -8 | -7.3 | -7 | -8.5 | -8.9 | -7.7 | -8.2 | -8.6 | -7.2 | -8.5 | -9.2 | -6 | -7 | -8.2 | -8.4 | -8.4 | -7.4 | -8.6 | -8.6 | -8.2 | -8.1 | -8.2 | -8 | -7.3 | -8.2 | -7.8 | -9 | -7.8 | -8.2 | 0.711526 |
OTUDGCYFDJDUEY-UHFFFAOYNA-N
|
S1C(C=2N(C(O)=C(O)C2C(=O)C=3OC=4C(C3)=CC=CC4)C=5SC6=C(N5)C=CC(=C6)C)=CC=C1
| -8.7 | -9 | -8.6 | -8.6 | -8.2 | -8.8 | -7.4 | -8.2 | -9.6 | -7.3 | -8.8 | -8.2 | -8.6 | -9.9 | -8.2 | -9.1 | -9.6 | -8.5 | -10.8 | -10.4 | -6 | -7.3 | -9.9 | -10.5 | -6.5 | -8.8 | -10.3 | -8 | -6.4 | -8.8 | -9.5 | -9.3 | -8.4 | -9.7 | -8.1 | -7.5 | -9.1 | -9.3 | -10.4 | -8.9 | -8.1 | -9.1 | -8.5 | -10.8 | -7.3 | -11.1 | -9.2 | -9.6 | -10.8 | -9.1 | -10.9 | -9.3 | -8.8 | -10.1 | -9.4 | -8.7 | -8.5 | -8 | 0.285506 |
DJRQKFAWYAJZSS-BDCRCPFKNA-N
|
S1C=2CC(CCC2C(=C1NC(OC)=O)C(=O)N)C
| -7.1 | -8 | -6.5 | -8.1 | -7.4 | -7.4 | -7 | -6.2 | -7.9 | -7.2 | -6.9 | -7.2 | -7.2 | -8 | -7.1 | -7.1 | -6.9 | -6.9 | -7.2 | -9.3 | -7.6 | -7.2 | -7.2 | -7.1 | -7.2 | -7.1 | -7.9 | -7.1 | -7.6 | -6.9 | -7.3 | -6.8 | -7.5 | -7.7 | -8.2 | -7.4 | -6.2 | -6.4 | -8 | -9.5 | -6.5 | -7.1 | -7.4 | -7.2 | -7.4 | -7.2 | -7.4 | -7.2 | -7.4 | -7 | -7.5 | -7.6 | -7 | -7.6 | -6.7 | -7.4 | -6.4 | -6.5 | 0.861885 |
PTEXZUYGJWEJEB-ORKIEBPJNA-N
|
ClC1=C(NC(=O)CC2N(CCNC2=O)C(=O)NC3=CC=C(F)C=C3)C=C(Cl)C=C1
| -8.9 | -8.2 | -8.9 | -9.4 | -10.3 | -9.6 | -6.8 | -8 | -10.3 | -6.7 | -8.6 | -8.1 | -8.6 | -8.7 | -8.7 | -9.2 | -9.7 | -8.5 | -10 | -11 | -7.6 | -7.6 | -8.9 | -10.4 | -7 | -9.3 | -9 | -7.5 | -8.3 | -8.5 | -9.4 | -8.7 | -8.3 | -9.5 | -9.7 | -9.1 | -9.2 | -8.9 | -9.1 | -10.5 | -7.8 | -8.5 | -10.2 | -10.7 | -10.2 | -9 | -9.5 | -8.6 | -9.9 | -9 | -9.6 | -9.6 | -8.6 | -10.1 | -8.7 | -9.4 | -9.5 | -7.9 | 0.681509 |
SQOWCARFNJILJL-UHFFFAOYNA-N
|
S(CC1=CC(=CC=C1)C(F)(F)F)C=2N(C(=NN2)C=3OC=CC3)C
| -8.9 | -9.6 | -9 | -9.7 | -9 | -7.4 | -10 | -7.6 | -9 | -8.5 | -8.3 | -8.7 | -8.2 | -9.3 | -8.2 | -8 | -8.5 | -8.1 | -9.8 | -10.3 | -8.2 | -7.6 | -8.5 | -8.6 | -7.3 | -8.1 | -9 | -8.3 | -8.8 | -8.5 | -8.7 | -7.8 | -8.9 | -9.2 | -9.5 | -9.2 | -8.1 | -7.9 | -9.1 | -9.7 | -7.3 | -8 | -8.8 | -9.4 | -8.8 | -9.1 | -9.5 | -8.9 | -9 | -8.8 | -8.8 | -8.3 | -8.6 | -8.5 | -7.7 | -10.1 | -8.5 | -9.3 | 0.661539 |
OGJOZPSURDGIJG-SDRQFZCRNA-N
|
N1=C2C(CCCC3=C2C=CC=C3)=C(N)C=4C1=CC=CC4
| -9.6 | -9.4 | -7.7 | -9.5 | -9.8 | -9.6 | -7.6 | -7.5 | -10.3 | -8 | -9.7 | -7.5 | -8.3 | -9.7 | -8.7 | -8.6 | -8.6 | -7.3 | -9.6 | -10.7 | -9.4 | -7.1 | -8.6 | -9.1 | -8.7 | -9.3 | -10.2 | -8.9 | -8.9 | -8.5 | -9.3 | -8.6 | -8.6 | -9.1 | -10.9 | -8.4 | -8.5 | -8.7 | -10.3 | -11.5 | -7.2 | -8 | -9.6 | -9.7 | -9.7 | -9.4 | -9.3 | -9.3 | -9 | -8 | -8.9 | -10 | -8.3 | -10.3 | -8.7 | -8.5 | -8.1 | -8.1 | 0.663861 |
RANVUHGLWHKOKD-GPQMBLKYNA-N
|
O=C(NC1CCCCC1)C2=CC=3C(C=C2)=CC=CC3
| -9.2 | -10.9 | -8.7 | -9.9 | -9.9 | -8.7 | -10.2 | -7.2 | -9 | -8.1 | -8.1 | -9.9 | -6.9 | -11 | -9.4 | -7.9 | -8.9 | -8.3 | -9.4 | -9.9 | -9.2 | -8.8 | -8.4 | -8.3 | -8.9 | -8.4 | -9.1 | -7.9 | -9.1 | -8.2 | -9 | -8.8 | -9.1 | -10.2 | -9.8 | -8.6 | -8.8 | -8.1 | -9.2 | -9.3 | -7.2 | -7.9 | -9.1 | -8.8 | -8.9 | -9.3 | -9.4 | -9.1 | -9.2 | -8.7 | -8.9 | -8.8 | -8.3 | -9.5 | -8.7 | -10.4 | -7.8 | -9.6 | 0.863641 |
FGVWQPVNYBYARX-QSZNKJEVNA-N
|
BrC=1C=C(SC1Br)/C=N/NC(=O)C=2C=CN=CC2
| -6.6 | -7.8 | -7.6 | -7.7 | -7.5 | -7.2 | -7.7 | -5.9 | -6.6 | -6.8 | -6.7 | -7.7 | -6.3 | -7.4 | -7.1 | -6.5 | -7 | -7.3 | -7.6 | -7.9 | -5.8 | -6.4 | -6.9 | -7.1 | -5.6 | -6.9 | -7.1 | -5.9 | -7.7 | -7.2 | -6.9 | -7.1 | -6.8 | -8.4 | -6.1 | -6.8 | -7 | -6.2 | -6.9 | -7.1 | -6 | -6.3 | -7 | -6.9 | -6.8 | -7.5 | -7.1 | -7.2 | -7.3 | -6.9 | -7.6 | -7.1 | -6.7 | -7.4 | -7.1 | -7.9 | -6.8 | -8 | 0.646352 |
VTQCUDKZSNSMTR-UHFFFAOYNA-N
|
S(C1=NC(=C(C=C1C#N)C(OCC)=O)C2=CC=CC=C2)C
| -6.3 | -7.2 | -6.6 | -7.8 | -6.8 | -7 | -4.6 | -6.1 | -7.7 | -7.3 | -6.8 | -6 | -6 | -7.8 | -6.1 | -6.4 | -6.7 | -6.5 | -7 | -8.2 | -7.1 | -5.9 | -6.9 | -7.2 | -5.3 | -7.3 | -6.7 | -7.4 | -6.6 | -7 | -7 | -6.3 | -5.8 | -7.6 | -7.7 | -6.9 | -6.5 | -6.5 | -8.2 | -9.3 | -5.3 | -5.7 | -7.3 | -7.6 | -7.5 | -6.8 | -6.7 | -6.7 | -7.1 | -6 | -7.6 | -7.4 | -6.2 | -6.7 | -7 | -7.6 | -6.1 | -5.4 | 0.638092 |
GGPNMPNHCRJGNH-PKSOQXRJNA-N
|
S1C=2N(C(=CC2C=C1)C(=O)NCCC3=CC(OCC)=C(OCC)C=C3)C
| -8.3 | -9.2 | -8.2 | -8.7 | -9 | -8 | -8.8 | -6.7 | -8.1 | -6.8 | -7.8 | -8.4 | -6.4 | -8.5 | -7.3 | -7.3 | -7.7 | -7.5 | -8.3 | -9.3 | -7.3 | -7.1 | -7.4 | -8 | -5.4 | -7.7 | -8.1 | -7.4 | -7.9 | -6.8 | -7.2 | -7.8 | -7.9 | -8.6 | -7.4 | -8.2 | -7.9 | -7.4 | -8 | -9.2 | -6.5 | -7 | -8.3 | -8.1 | -7.9 | -7.2 | -8.6 | -8.7 | -7.6 | -7.5 | -8.3 | -8 | -6.9 | -8.3 | -7.2 | -9.2 | -7.7 | -8.3 | 0.649955 |
XBWKLDFTZQXMDM-UHFFFAOYNA-N
|
S(=O)(=O)(N1CCCCC1)C=2C=CC(NC(O)C3=CN(C(O)=C3)C=4C(=CC=CC4)C)=CC2
| -9.5 | -10.6 | -10 | -10.4 | -10.9 | -9.6 | -7.3 | -7.9 | -9.5 | -8.9 | -8.8 | -9.3 | -8.3 | -8.7 | -9.2 | -8.8 | -9.2 | -9.4 | -9.1 | -10.8 | -8 | -7.8 | -9.1 | -9.5 | -6.9 | -9.3 | -9.6 | -9.2 | -9 | -8.2 | -9.1 | -9 | -9.7 | -10.7 | -8.5 | -9.3 | -8.8 | -9.1 | -9.7 | -10.3 | -7.7 | -8.4 | -10.3 | -9.7 | -10.1 | -9.9 | -10.1 | -9.3 | -9.6 | -8.2 | -9.3 | -8.9 | -8.7 | -10.1 | -8.8 | -10.4 | -8.4 | -10.5 | 0.506399 |
QNQMTNBUOYZBJY-UHFFFAOYNA-N
|
N12C(C=3NC=4C(C3CC1)=CC=CC4)C=5C(CCC2)=CC=CC5
| -8.7 | -8 | -8.9 | -8.8 | -9.9 | -8.5 | -6.5 | -7.5 | -10.7 | -8.9 | -8.7 | -8.2 | -8.6 | -11.4 | -7.7 | -9.5 | -8.6 | -8.5 | -10.1 | -10.8 | -9.7 | -8.6 | -9.7 | -9.1 | -9.1 | -8.7 | -8.6 | -8.5 | -9.3 | -8.6 | -9.6 | -9.7 | -8.9 | -9.3 | -7.7 | -7.6 | -8.1 | -8.9 | -9.9 | -9.2 | -7.8 | -8.1 | -10.4 | -10.8 | -9.8 | -8.1 | -9.4 | -8.8 | -9.3 | -8.7 | -10.6 | -9.9 | -8.4 | -9.6 | -9.3 | -8.7 | -8.8 | -6.8 | 0.660668 |
DCAJFBYZIBNPAT-RDGYRPJKNA-N
|
O(C(=O)[C@]12[C@@H](C(=O)N(C1=CCCCC2)CC=C)CC(=O)NCCCN3CCCC3=O)C
| -8.2 | -7.5 | -7.1 | -8.6 | -8.8 | -8.5 | -5.5 | -7 | -8.1 | -8 | -7.1 | -6.9 | -6.8 | -7.6 | -7 | -6.7 | -8 | -7.7 | -8.9 | -8.5 | -7.1 | -6 | -7.4 | -8.4 | -6 | -7.8 | -7.6 | -8.4 | -8.3 | -6.6 | -7.1 | -7.8 | -7.4 | -7.7 | -6.1 | -7.9 | -7.4 | -7.5 | -8.6 | -9.5 | -6.5 | -6.9 | -9 | -8.4 | -8 | -7.5 | -7.7 | -7.4 | -8.1 | -8.5 | -8.5 | -7.3 | -7.6 | -7.6 | -8.6 | -9.1 | -7.3 | -6.9 | 0.340992 |
XSCTWVVSNFVSDS-UHFFFAOYNA-N
|
OC=1N(C=C(C1)C(O)NC2=C(C=C(C=C2)C)C)CCC3=CC=CC=C3
| -9.7 | -10.2 | -9.2 | -9.7 | -9.9 | -8.7 | -9.3 | -7.5 | -9.7 | -8 | -8.8 | -8.9 | -7.4 | -9.1 | -8.9 | -7.9 | -9.3 | -9.3 | -9.5 | -10.1 | -8.8 | -7.5 | -8.1 | -9.1 | -7 | -8.6 | -9.2 | -8.8 | -9.1 | -8.4 | -8.7 | -8.3 | -9.3 | -9.8 | -9 | -8.6 | -8.7 | -8.8 | -9.2 | -10.6 | -7.6 | -7.9 | -8.9 | -9.6 | -9 | -8.9 | -10.2 | -9.4 | -10 | -9.5 | -8.7 | -8.9 | -8.6 | -9.2 | -8.4 | -10.5 | -8.2 | -9.7 | 0.592597 |
LYDQZIXGFBEQKT-YHMJCDSINA-N
|
ClC1=C(C=2OC(=CC2)C(=O)O)C=CC(Cl)=C1
| -7.4 | -8.5 | -7.2 | -7.9 | -8.2 | -7.3 | -8 | -6.5 | -8.2 | -7.5 | -7.1 | -8.1 | -6.7 | -7.9 | -7.6 | -7 | -7.2 | -7.6 | -7.3 | -8.3 | -7.4 | -7.1 | -6.7 | -7.3 | -7.7 | -6.9 | -7.6 | -7.6 | -7.5 | -7.3 | -7.5 | -6.9 | -7.6 | -7.8 | -8.5 | -7.1 | -6.9 | -7 | -7.9 | -9.6 | -6.2 | -6.9 | -7.5 | -7.7 | -7.7 | -6.9 | -8.2 | -7.5 | -8 | -7.1 | -7.6 | -7.8 | -6.9 | -7.7 | -7 | -8.7 | -6.7 | -7.7 | 0.88545 |
XDKSKEGSTNYXCA-VNHAUOCNNA-N
|
S(=O)(=O)(N1CCN(CC1)C)C=2C=C(C=CC2)C(=O)NC=3SC=CC3C(=O)N
| -8.2 | -9.5 | -9.4 | -9.3 | -9.4 | -7.9 | -7.2 | -7.4 | -8.8 | -6.8 | -8.3 | -7.9 | -7 | -8.9 | -7.6 | -7.8 | -8.7 | -8.3 | -9.3 | -10.6 | -7.4 | -7.2 | -7.9 | -9 | -6.4 | -8.1 | -7.8 | -6.9 | -8.4 | -7.6 | -8.7 | -8.9 | -8.7 | -8 | -7.3 | -8.6 | -7.5 | -7.8 | -9.6 | -9.5 | -7.8 | -7.3 | -8.7 | -8.9 | -9.5 | -8.3 | -9.1 | -8.8 | -9.1 | -7.9 | -9 | -8.1 | -8.1 | -9.4 | -9.4 | -9 | -8.4 | -7.4 | 0.767414 |
PHWXDLHSDPHKNL-PWIKPTQSNA-N
|
S1C2=C(N=C1C3=CC=C(NC(=O)CSC=4N(N)C(=NN4)C5=NNC(=C5)C)C=C3)C=CC(=C2)C
| -9.1 | -10.4 | -9.6 | -11.3 | -11 | -10.1 | -6.6 | -8 | -9.3 | -9 | -9.5 | -10.4 | -8.4 | -9 | -9.9 | -9.3 | -10 | -9.6 | -8.9 | -10.4 | -7.9 | -8 | -9.1 | -10.4 | -6.8 | -9.5 | -9.6 | -8.6 | -9.8 | -8.1 | -9 | -10.1 | -11.5 | -11.5 | -9.3 | -10.6 | -9.1 | -8.9 | -9.7 | -10.2 | -8 | -9.4 | -11.1 | -10.5 | -10.8 | -9.8 | -10.3 | -9.8 | -9.8 | -9.4 | -9.3 | -9.9 | -8 | -9.7 | -9.6 | -9.2 | -9.3 | -10.2 | 0.249538 |
NTQBCZPFTAELGC-UHFFFAOYNA-N
|
O=N(=O)CC(C=1C=2C(NC1)=CC=CC2)C3=CC=CC=C3
| -8.8 | -8.3 | -8.3 | -8.8 | -8.6 | -8.1 | -7.5 | -6.5 | -9.3 | -8.9 | -8.4 | -7.2 | -7.4 | -8.6 | -7.4 | -7.3 | -7.8 | -7.8 | -8.4 | -9.2 | -8.5 | -7.7 | -8 | -8.5 | -7.3 | -8 | -9.4 | -8.5 | -8.6 | -7.7 | -7.7 | -7.3 | -7.2 | -8 | -9.2 | -8.2 | -7.1 | -7.6 | -9.2 | -10 | -6.7 | -7.6 | -8.1 | -8.4 | -8.8 | -8 | -8.1 | -8.1 | -8.4 | -7.3 | -8.2 | -8.6 | -8.4 | -9.1 | -7.6 | -9.2 | -7 | -6.8 | 0.579303 |
NETGXSFDRKUIML-UHFFFAOYNA-N
|
O(C=1C2(N(=O)=O)CC(N(=O)=O)(CN(C2)C)CC1)CCO
| -7 | -6.6 | -6 | -6.7 | -6.5 | -6.1 | -4.5 | -5.8 | -6.9 | -6 | -5.8 | -5.8 | -6.3 | -5.9 | -5.3 | -6 | -6.8 | -5.9 | -7.2 | -7.2 | -6.5 | -5.2 | -5.8 | -6.8 | -6.5 | -6 | -6.4 | -6.5 | -6.7 | -6.3 | -6.5 | -5.6 | -6 | -6.4 | -7.1 | -6.4 | -5.3 | -5.5 | -6.4 | -7.6 | -5 | -6.2 | -6.8 | -6.4 | -6.9 | -6.2 | -5.6 | -5.9 | -6.2 | -5.8 | -6.6 | -6.1 | -6.1 | -6.1 | -6.3 | -6.1 | -6 | -6.1 | 0.541755 |
WQUJZFWIXKOYLF-LILDFLRNNA-N
|
S(=O)(=O)(N1CCC(CC1)C(=O)NN2CCCCC2)C3=CC=C(C=C3)C
| -8.8 | -8.8 | -9.6 | -9.1 | -10 | -9.1 | -7.9 | -7.3 | -9.2 | -8.2 | -8.1 | -8.2 | -7.2 | -8.3 | -8.1 | -8.1 | -8.9 | -8.4 | -9 | -10 | -7.4 | -7.1 | -8.2 | -8.6 | -5.9 | -8.2 | -7.9 | -8.7 | -8.7 | -8.2 | -7.4 | -8 | -9 | -9.8 | -7.1 | -9.1 | -7.8 | -8 | -9.4 | -10 | -7 | -7.8 | -9.2 | -9.1 | -9.1 | -8.8 | -8.7 | -8.9 | -9.3 | -9 | -8.7 | -8.7 | -8.7 | -8.7 | -8.8 | -9.5 | -8.6 | -9.4 | 0.884915 |
XMNOUTMOFJFFBB-BAHWYUQWNA-O
|
C(C1=CC=C(C=C1)S(NCC(=O)NC=2C=CC(=CC2)C(=O)OC(C)(C)C)(=O)=O)(=[NH2+])N
| -8.7 | -9.2 | -9.1 | -9.8 | -10 | -8.7 | -7.5 | -6.9 | -9.7 | -8.3 | -8.1 | -8.9 | -7.7 | -8.4 | -8 | -8.6 | -9.5 | -9.3 | -9 | -10.4 | -6.9 | -7.8 | -8.6 | -8.4 | -7.6 | -8.5 | -8.3 | -8.4 | -8.8 | -7.7 | -8.3 | -7.6 | -9.3 | -10.1 | -8.5 | -9.5 | -8.2 | -8.1 | -8.9 | -10.4 | -7.1 | -8.3 | -9.6 | -9.4 | -9 | -8.8 | -9.8 | -9.9 | -8.8 | -8.6 | -9.5 | -8.7 | -7.8 | -8.5 | -7.7 | -9.4 | -8.5 | -9.9 | 0.274332 |
KHGNZYUZJJSMQJ-PKSOQXRJNA-N
|
O(C=1C(NC2=NC3=C(N4C2=NN=C4)C=C(C=C3)C)=CC(OC)=CC1)C
| -9.3 | -8 | -8 | -9.5 | -9.7 | -8.9 | -7.7 | -7.7 | -9.5 | -6.5 | -8.7 | -7.5 | -8.1 | -9.7 | -7.9 | -7.9 | -8.9 | -8.2 | -9.1 | -9.9 | -7.2 | -7.3 | -8.6 | -9.5 | -6.5 | -8.3 | -9.2 | -7.2 | -8.8 | -8.1 | -9.1 | -8.8 | -8.2 | -9 | -8.6 | -9.2 | -8.5 | -8.4 | -9.2 | -11 | -7.4 | -7.6 | -9.4 | -9.1 | -8.4 | -8.5 | -8.9 | -8.4 | -9.6 | -8.6 | -10.2 | -9.4 | -7.9 | -9.1 | -9.2 | -8 | -8.1 | -7 | 0.616432 |
NPXHXMOCXQWUJM-LQFNOIFHNA-N
|
C=1(C=CC(=CC1)C=2C=CC=3C(=C(C=CN3)NC=4C=CC(=CC4)O)C2)C
| -9.5 | -8.7 | -9.5 | -11 | -10.2 | -9.9 | -7.4 | -8.3 | -11.2 | -9.7 | -9.9 | -8.3 | -8.3 | -10.8 | -9.4 | -9.4 | -9.8 | -8.8 | -10.2 | -11.1 | -8.5 | -8.8 | -9.4 | -9.9 | -6.9 | -9.4 | -10.3 | -8.3 | -9.2 | -9.3 | -10.4 | -9.2 | -10.1 | -10.6 | -11.4 | -9.6 | -9.4 | -9.6 | -11.1 | -12.1 | -8.3 | -9 | -10.6 | -10.4 | -9.8 | -9 | -9.8 | -8.8 | -9.7 | -9.6 | -9.7 | -9.7 | -8.9 | -10.6 | -9.1 | -8.1 | -9 | -8.8 | 0.477496 |
FVDMVUKTKDYNSY-UHFFFAOYNA-N
|
S(C(C=1ON=C(N1)C2=CC=CN=C2)C)C3=CC=C(C=C3)C
| -8.9 | -9.3 | -8.5 | -8.8 | -9.2 | -8.1 | -9.3 | -7.4 | -8.8 | -8.2 | -7.3 | -8.8 | -6.8 | -8.8 | -7.8 | -7.9 | -8.2 | -7.7 | -8.8 | -9.6 | -8.2 | -7.9 | -8 | -8.3 | -6.6 | -7.7 | -8.5 | -8 | -8.6 | -7.8 | -7.9 | -7.6 | -8.4 | -8.8 | -8.7 | -8.7 | -8.9 | -7.5 | -8.5 | -9.8 | -7.2 | -8.1 | -8.8 | -9.3 | -8.7 | -8.6 | -9 | -8.6 | -9.1 | -8.7 | -8.5 | -7.7 | -8.3 | -8.4 | -7.8 | -9.5 | -8.8 | -8.9 | 0.672196 |
UHLRZTZHQRWHPG-HCKMINDGNA-N
|
S=C1N(CCC2=CC(=C(OC(C)C)C=C2)C)CCC(=O)N1
| -8.4 | -9.4 | -8.6 | -8.6 | -8.4 | -7.4 | -8.9 | -6.5 | -8.5 | -7.1 | -7.8 | -8.4 | -7 | -8.7 | -7.8 | -7 | -7.6 | -7.8 | -8.2 | -8.9 | -7.8 | -7.5 | -7.5 | -7.6 | -7.8 | -8.2 | -8.3 | -6.9 | -8.3 | -6.9 | -8.2 | -7.5 | -8.3 | -8.6 | -7.9 | -7.4 | -7.7 | -8 | -8.1 | -9.5 | -6.4 | -6.8 | -8.3 | -7.9 | -8.2 | -7.5 | -8.1 | -8.2 | -8.2 | -7.1 | -8.2 | -7.7 | -7.5 | -7.9 | -7.3 | -9.1 | -6.9 | -8.6 | 0.848484 |
YQABEGBPWPZFIA-AOGFUVMINA-N
|
O1[C@@H]([C@@H](O)[C@@H](O)[C@@H]1N2C(=O)NC(=O)C=C2)CCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(CC=4OC=CC4)C
| -10.5 | -8.9 | -10.1 | -10.1 | -9.6 | -8.7 | -6 | -8.5 | -9.2 | -8.6 | -9 | -9.1 | -8.5 | -8.8 | -8 | -8.3 | -9.9 | -9.2 | -10.5 | -10.4 | -6.1 | -7.5 | -9.3 | -10 | -6.3 | -9.1 | -9.3 | -9.1 | -8.4 | -9.1 | -9.2 | -8.6 | -8.4 | -9.4 | -7.4 | -9.5 | -8.8 | -8.8 | -9.7 | -10.8 | -7.7 | -7.8 | -10.3 | -10.3 | -10.3 | -9.4 | -9.6 | -8.9 | -9.8 | -9.5 | -10.5 | -8.7 | -8 | -9.2 | -8.3 | -9.8 | -9.4 | -8 | 0.28447 |
NIMOJQVBEITANP-XBTAAFKLNA-N
|
O1C2=C(NC(=O)C1)C=C(C=C2)C(=O)COC(=O)CNC(=O)C3=CC=C(OC)C=C3
| -7.8 | -9.5 | -9.4 | -10.2 | -10 | -8.7 | -8.1 | -8 | -9.5 | -7.5 | -8.5 | -9.2 | -7.6 | -9.8 | -8.7 | -8 | -8.3 | -8.5 | -9.6 | -9.2 | -7.6 | -8 | -8.6 | -9.5 | -7.6 | -7.5 | -9.2 | -8.2 | -9.2 | -8.1 | -8.6 | -7.5 | -9.5 | -9.9 | -9.6 | -8.9 | -8.7 | -8.5 | -9.3 | -10.5 | -7 | -7.9 | -9.7 | -8.8 | -9.5 | -8.8 | -10 | -9.7 | -8.7 | -9 | -8.8 | -8.9 | -7 | -9.5 | -7.8 | -9.8 | -8.5 | -9.7 | 0.530778 |
QSOSSPMYMQHVQZ-UYBDAZJANA-N
|
ClC1(Cl)C(C1)(C)C(=O)NC(=S)N(CC2=CC=CN=C2)CCC#N
| -6.8 | -8 | -6.9 | -7.5 | -7.6 | -6.4 | -5.5 | -6.2 | -7.6 | -7.7 | -6.7 | -5.8 | -6.4 | -7.1 | -5.9 | -6.4 | -7.5 | -6.5 | -7.4 | -8 | -7.1 | -5.4 | -6.8 | -6.8 | -6.7 | -6.8 | -7.5 | -7.4 | -7.2 | -7 | -6.7 | -6.6 | -7.1 | -6.6 | -8.1 | -7.5 | -6.5 | -6 | -7.5 | -8.1 | -5.9 | -6.9 | -7.4 | -7.8 | -7.4 | -7.2 | -6.5 | -7.5 | -7.3 | -6.6 | -7.4 | -7.1 | -6.6 | -7.6 | -7 | -4.9 | -6.5 | -5.8 | 0.636831 |
PHPSVEROZCRUGL-FKYCNSDENA-N
|
FC1=CC=C(CNC(=O)C[C@@H]2O[C@H]3[C@@H](N(C(=O)C=4C(OC3)=CC=C(NC(=O)C)C4)C)CC2)C=C1
| -10.3 | -9.9 | -8.6 | -10.7 | -10.3 | -9.2 | -6.6 | -8.2 | -10.6 | -7.9 | -9.2 | -9.6 | -8.5 | -11.4 | -9.7 | -8.4 | -11.3 | -9.9 | -11.4 | -9.9 | -7.8 | -9 | -10.2 | -11.1 | -7.3 | -9.4 | -10.4 | -9 | -7.7 | -10.6 | -8.2 | -9.3 | -9.6 | -10.5 | -8.6 | -9.4 | -9.6 | -9.9 | -9.4 | -10.4 | -8.3 | -9 | -11.5 | -10.3 | -10 | -10 | -10.2 | -10.5 | -9.3 | -10.7 | -10.3 | -9.8 | -9.2 | -10 | -10.2 | -7 | -10.7 | -9.6 | 0.702092 |
GYXVRBGYGCHMPL-WYUMXYHSNA-N
|
O(C1=C(SCCCCCC(O)=O)C=CC=C1)C(=O)C
| -6.8 | -7.2 | -7.1 | -6.9 | -7.2 | -6.5 | -7.6 | -5.4 | -7.4 | -6.3 | -6.8 | -6.8 | -5.6 | -7.2 | -6.6 | -6.1 | -6.1 | -6.3 | -6.6 | -7.5 | -6.9 | -6.3 | -6.4 | -6.6 | -6.7 | -6.2 | -7 | -7 | -6.9 | -6.4 | -6.3 | -5.9 | -6.1 | -6.5 | -7.6 | -6.8 | -7.4 | -6.1 | -7 | -8.1 | -5.3 | -5.8 | -6.8 | -6.8 | -7 | -6.7 | -6.5 | -6.9 | -6.8 | -6.1 | -6.7 | -6.7 | -5.8 | -6.8 | -5.7 | -7.7 | -6.4 | -7 | 0.3427 |
HXLYPVMHUONASP-NPVYFSBINA-N
|
S1C(CNC(=O)C=2N=NN(CC(=O)NC=3C=CC(OC)=CC3)C2N)=CC=C1
| -8.2 | -8.6 | -8.4 | -9.3 | -8.8 | -8.4 | -6.6 | -7 | -8.5 | -6.7 | -7.2 | -8.1 | -7.5 | -8.4 | -8.5 | -8.4 | -8.7 | -8.1 | -9.4 | -8.9 | -6.8 | -7.6 | -7.8 | -8.6 | -6.1 | -7.6 | -7.9 | -7.2 | -8.4 | -7.5 | -7.9 | -7.4 | -8.5 | -8.8 | -8.3 | -8.6 | -8 | -7.3 | -8.3 | -9.7 | -6.6 | -7.8 | -8.6 | -8.5 | -8.5 | -7.8 | -8.9 | -8.8 | -8.1 | -8.8 | -8.4 | -8 | -7.4 | -8.4 | -7.7 | -9.3 | -8 | -8.6 | 0.565194 |
GABQXALWFOLQEO-UHFFFAOYNA-N
|
OC=1N(C(O)=C2C1CC=CC2)CN(C3=CC=C(OC)C=C3)C(=O)C=4OC=CC4
| -9.4 | -8.5 | -8.1 | -8.9 | -8.7 | -7.6 | -4.9 | -6.9 | -8.6 | -8.3 | -7.8 | -7.1 | -7.3 | -8.8 | -7.6 | -8 | -8.8 | -7 | -8.7 | -9.1 | -8.2 | -7.1 | -8.4 | -8.5 | -5.8 | -8.1 | -8.1 | -7.5 | -8.7 | -7.8 | -9 | -7.9 | -7.1 | -8.3 | -8.3 | -7.5 | -7.3 | -7.7 | -9.2 | -10.4 | -6.4 | -7.8 | -9 | -9.4 | -8.9 | -8.2 | -8.9 | -7.8 | -8.5 | -8.5 | -9.3 | -7.9 | -7.4 | -8.6 | -7.4 | -6.4 | -8.3 | -7.2 | 0.662048 |
OEQSFQSPWNBKPL-UHFFFAOYNA-N
|
S(=O)(=O)(NC=1C=CC(=CC1)C)C=2C=CC(C(=O)N3CCCN(CC3)C)=CC2
| -9.5 | -8.9 | -10.2 | -10.1 | -9.9 | -9.3 | -7.1 | -7.2 | -9.6 | -7.3 | -8.3 | -9.3 | -7.7 | -9.3 | -9.4 | -8 | -9.7 | -8.8 | -9.1 | -9.8 | -7.6 | -7.9 | -8.7 | -9.3 | -6.5 | -8.8 | -9.2 | -8.4 | -9.3 | -8.2 | -8.9 | -7.5 | -8.7 | -10 | -7.4 | -9.4 | -8.6 | -8.1 | -9.3 | -10.9 | -7 | -7.7 | -9 | -9.3 | -10.2 | -8.4 | -9.5 | -9.8 | -8.9 | -8.8 | -9.5 | -8.4 | -8 | -9.2 | -7.9 | -10 | -8.3 | -10.4 | 0.87544 |
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