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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ISEUFVQQFVOBCY-WYCIUFAENA-N
|
O(C=1N=C(NC(C)C)N=C(NC(C)C)N1)C
| -6.1 | -6.6 | -6.5 | -5.8 | -6.3 | -6.1 | -7.1 | -5.6 | -6.3 | -7 | -6 | -6.4 | -5.9 | -6.2 | -5.4 | -5.9 | -5.8 | -6.4 | -6.4 | -6.7 | -6.5 | -5.3 | -5.9 | -6.1 | -6.2 | -6.4 | -6.4 | -6.2 | -6.3 | -6.7 | -5.9 | -5.6 | -6 | -6.1 | -6.9 | -6.2 | -5.9 | -5.6 | -6.2 | -7.2 | -5.5 | -5.6 | -6.8 | -6.9 | -6.3 | -6.7 | -6.1 | -6.6 | -6.8 | -6 | -6.4 | -6.4 | -5.5 | -6.1 | -5.7 | -6.8 | -5.7 | -6.7 | 0.791284 |
UTBSBSOBZHXMHI-JBMPKHGRNA-N
|
C12=C(N=C(N=C1NC=3C=C(Cl)C=CC3)N[C@H]4[C@@H](N)CCCC4)N(CC)C=N2
| -8.5 | -8.9 | -8.3 | -8.8 | -8.3 | -8 | -5.4 | -7.5 | -8.4 | -9.3 | -9.6 | -7.3 | -8 | -9 | -6.9 | -7.6 | -9.3 | -9 | -9.4 | -10.1 | -5.6 | -7.1 | -8.3 | -8.8 | -6.6 | -9.2 | -7.5 | -6.9 | -6.1 | -9.4 | -8.6 | -8.6 | -8.2 | -8.7 | -7.7 | -6.8 | -7.9 | -8.5 | -7.7 | -11.6 | -7.5 | -7.1 | -8.4 | -10.3 | -7.4 | -8.7 | -9.1 | -7.9 | -8.6 | -9.2 | -8.8 | -7.8 | -7.3 | -9.2 | -8.4 | -6.4 | -8.3 | -6.7 | 0.615774 |
ZPEIMTDSQAKGNT-UHFFFAOYNA-N
|
ClC1=CC=2N(CCCN(C)C)C=3C(SC2C=C1)=CC=CC3
| -7.8 | -7 | -6.7 | -8.2 | -7.5 | -7.1 | -5.1 | -6 | -8.1 | -7.6 | -7.2 | -6.1 | -6.5 | -8.3 | -6.8 | -7 | -7.3 | -6.6 | -7.4 | -8.3 | -6.9 | -5.9 | -7.2 | -7.3 | -6.7 | -7.5 | -8.5 | -7.4 | -7.4 | -7.6 | -7.9 | -7 | -6.4 | -6.8 | -8.8 | -7.8 | -7.1 | -6.8 | -8.6 | -9.5 | -6 | -6.2 | -7.9 | -7.8 | -7.9 | -6.9 | -7.6 | -6.8 | -7.3 | -6.5 | -7.3 | -8.3 | -6.4 | -7.8 | -6.9 | -6.3 | -6.9 | -5.7 | 0.791805 |
CXOFVDLJLONNDW-XQMQJMAZNA-N
|
C1(NC(=O)NC1(C2=CC=CC=C2)C3=CC=CC=C3)=O
| -9.7 | -8.4 | -8 | -9.4 | -8.8 | -8 | -5.7 | -6.8 | -9.4 | -8.4 | -8.6 | -7.3 | -7.8 | -8.2 | -6.6 | -7.6 | -8 | -7.3 | -8.3 | -9.5 | -8.3 | -6.9 | -7.9 | -8.6 | -6.3 | -8.6 | -9.7 | -8.9 | -8.4 | -8.4 | -8.2 | -7.3 | -7.7 | -9.6 | -9.1 | -8.8 | -7.6 | -7.7 | -9.8 | -10.4 | -6.6 | -8 | -8.7 | -9.1 | -9.1 | -9 | -8 | -7.9 | -7.5 | -7.7 | -8.7 | -8.7 | -7.7 | -8 | -7.8 | -9.5 | -7.4 | -6.6 | 0.800195 |
MBMQEIFVQACCCH-LBPRGKRZNA-N
|
C=1C(O)=C2C(O[C@H](CCCC(=O)CCCC=CC2=CC1O)C)=O
| -8.8 | -9.8 | -7.9 | -8.2 | -9 | -8.2 | -5.4 | -7.7 | -9.5 | -6.8 | -7.2 | -7.4 | -8.8 | -8.6 | -6.8 | -8.3 | -9.4 | -7.4 | -9.2 | -9.6 | -6.5 | -6.9 | -8.2 | -8.8 | -7.1 | -8.2 | -8.4 | -7.4 | -7.1 | -8.3 | -8.5 | -8.4 | -7.5 | -6.9 | -6.8 | -7.4 | -7.7 | -7.3 | -9 | -9.8 | -7.7 | -6.3 | -9.1 | -9.1 | -7.4 | -8.2 | -8.2 | -8.8 | -8.3 | -7.5 | -9.5 | -9.4 | -7.8 | -9.1 | -8.6 | -6.7 | -7.5 | -7 | 0.714309 |
HKSZLNNOFSGOKW-PULLEYNNNA-N
|
[C@@]12(N3C4=C5C(C=6C=CC=CC6N5[C@H](O1)C[C@H]([C@H]2OC)NC)=C7C(=C4C8=C3C=CC=C8)CNC7=O)C
| -9.3 | -8.5 | -8.7 | -10 | -8.6 | -8.9 | -6.4 | -9.8 | -11.6 | -7.6 | -8 | -8.3 | -8.4 | -10.1 | -8 | -8.7 | -11.3 | -8.7 | -10.2 | -9.1 | -7.4 | -8.2 | -9.4 | -10.9 | -6.3 | -9.5 | -8.5 | -8.7 | -6.4 | -8.6 | -9.7 | -10.8 | -8.2 | -8.1 | -7.5 | -6.8 | -9.2 | -9.5 | -10.6 | -8.8 | -8.4 | -7.5 | -7 | -11.4 | -6.3 | -9.7 | -10.6 | -8.6 | -10.2 | -9.2 | -8.1 | -8.3 | -8.6 | -11.3 | -11 | -7.5 | -8.4 | -7.5 | 0.405842 |
KRMDCWKBEZIMAB-UHFFFAOYNA-N
|
C1(C2=C(CCC=3C1=CC=CC3)C=CC=C2)=CCCN(C)C
| -9.4 | -8.4 | -7 | -8.7 | -8.1 | -7.7 | -5.5 | -7.1 | -9.9 | -9 | -9 | -7.5 | -7.4 | -8.3 | -7.6 | -8 | -8.2 | -7.6 | -8.6 | -10.2 | -8.2 | -6.7 | -8.1 | -7.9 | -7 | -8.1 | -9.4 | -9 | -8.4 | -8 | -8 | -7.9 | -7.9 | -7.6 | -9.6 | -7.7 | -8.1 | -8.3 | -10.2 | -10.4 | -7 | -6.5 | -9.1 | -9.1 | -9.5 | -7.4 | -8.6 | -7.8 | -8.4 | -7.9 | -8.3 | -9 | -8.2 | -9.2 | -8.6 | -9.7 | -7.5 | -6.5 | 0.813678 |
BCGWQEUPMDMJNV-UHFFFAOYNA-N
|
N1(C2=C(CCC=3C1=CC=CC3)C=CC=C2)CCCN(C)C
| -8.8 | -7.7 | -6.8 | -7.9 | -7.9 | -7.2 | -7 | -6.9 | -8.6 | -7.6 | -8.2 | -7.1 | -6.9 | -8.4 | -7.2 | -7.5 | -7.4 | -7.3 | -8.9 | -9.1 | -8.1 | -6.3 | -7.9 | -7.4 | -8.5 | -8 | -8.7 | -8.4 | -7.8 | -8 | -7.5 | -7.4 | -7.2 | -6.4 | -9.5 | -8 | -7.6 | -7.6 | -9 | -10 | -6.6 | -7.1 | -8.8 | -8.2 | -8.5 | -6.9 | -7.7 | -8.2 | -7.6 | -7.1 | -8 | -8.7 | -6.9 | -8.2 | -7.9 | -7.8 | -7 | -6.6 | 0.838462 |
MRBDMNSDAVCSSF-GPQMBLKYNA-N
|
N(C=1C=C(O)C=CC1)(CC=2NCCN2)C=3C=CC(=CC3)C
| -8.6 | -7.4 | -9.4 | -8.7 | -8.5 | -7.3 | -7.3 | -6.3 | -8.9 | -8.5 | -8.2 | -7 | -7.3 | -8.4 | -7.5 | -7.2 | -8 | -7.4 | -7.8 | -8.9 | -8.3 | -7.1 | -7.6 | -7.8 | -7.1 | -7.8 | -7.9 | -8.4 | -7.9 | -7.8 | -7.9 | -7.4 | -7.6 | -8.1 | -8.8 | -7.2 | -7 | -6.9 | -8.6 | -10.5 | -6.4 | -7 | -8.1 | -8.3 | -8.7 | -7.3 | -7.9 | -7.2 | -7.7 | -7.4 | -7.9 | -8.2 | -7 | -8.3 | -8 | -8.3 | -7.5 | -7.5 | 0.905671 |
SULPKNWDXWJTHQ-GCNJZUOMNA-N
|
C12=C3C(CC(CC3)=O)=CC[C@H]1[C@@H]4CC[C@]([C@]4(C[C@@H]2C=5C=CC(=CC5)N(C)C)C)(C#CC)O
| -8.3 | -7.3 | -8.7 | -8.3 | -8.8 | -8.8 | -4.9 | -7.6 | -10.6 | -8.4 | -7.7 | -7.8 | -9.2 | -7.6 | -7.2 | -7.2 | -10.1 | -7.5 | -10.3 | -9.9 | -6.3 | -8.2 | -9.6 | -10.7 | -5.9 | -7.9 | -7.6 | -8.2 | -5.1 | -8.5 | -7.4 | -8.8 | -7.7 | -8.5 | -7.1 | -7 | -8.2 | -8.6 | -7.7 | -8 | -7.3 | -7.6 | -9.4 | -11 | -7.4 | -8 | -9.4 | -8.4 | -8.9 | -8.1 | -10.3 | -7.4 | -6.7 | -9.2 | -9.1 | -5.7 | -8 | -6.9 | 0.639526 |
OIRDTQYFTABQOQ-ONGDMJDYNA-N
|
N1([C@H]2[C@@H]([C@H](O)[C@H](O2)CO)O)C3=C(C(N)=NC=N3)N=C1
| -7 | -7.7 | -7.5 | -7.3 | -7.1 | -7 | -6.8 | -6.8 | -7.3 | -6.9 | -7.1 | -6.6 | -6.9 | -6.9 | -6.1 | -7.2 | -7.2 | -7.4 | -7.4 | -8.5 | -7.3 | -5.9 | -6.6 | -7.1 | -7.4 | -7 | -6.9 | -6.8 | -6.9 | -6.6 | -7.2 | -6.4 | -6.7 | -7.5 | -7.5 | -7 | -6.6 | -5.9 | -6.5 | -8.4 | -5.8 | -7.4 | -7.1 | -6.7 | -7.3 | -7.1 | -6.8 | -7 | -7 | -7.6 | -8.1 | -7.6 | -6.4 | -7 | -7.1 | -8 | -7 | -6.7 | 0.49052 |
BAZVSMNPJJMILC-UHFFFAOYNA-N
|
ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1
| -7.4 | -7.1 | -7.8 | -7 | -7.9 | -6.8 | -6.8 | -6.1 | -7.9 | -7.3 | -6.5 | -6.3 | -5.9 | -7.1 | -6.3 | -6.8 | -6.5 | -6.8 | -7.1 | -7.7 | -7.1 | -6.4 | -6.7 | -7.4 | -6.4 | -6.7 | -7.5 | -7.2 | -6.7 | -6.9 | -6.9 | -6.5 | -6.5 | -7.1 | -8.2 | -7.6 | -6.4 | -6.2 | -7.1 | -9 | -5.7 | -6.6 | -7.3 | -7.3 | -7.7 | -6.8 | -6.9 | -6.9 | -6.4 | -7 | -6.9 | -7.4 | -6.7 | -7 | -7 | -7.5 | -7 | -6.8 | 0.941955 |
ZFGXZJKLOFCECI-HCKMINDGNA-N
|
C1(=CC=C(NC2=NC(=CS2)C3=CC=C(C=C3)Cl)C=C1)O
| -8.1 | -10.1 | -8.7 | -9.1 | -8.8 | -8 | -8.9 | -7.1 | -7.8 | -6.5 | -7.7 | -8.6 | -7.2 | -8.9 | -7.8 | -7.6 | -8.5 | -9.3 | -8.4 | -9.5 | -7.1 | -8.1 | -7.7 | -8.4 | -7.6 | -7.8 | -8.1 | -7 | -8.9 | -7.8 | -7.8 | -7.8 | -8.3 | -9.7 | -6.6 | -8.7 | -7.7 | -7.6 | -8.1 | -7.9 | -6.4 | -7.3 | -8.6 | -8.9 | -8.6 | -7.8 | -9.1 | -8.4 | -8 | -7.7 | -8.5 | -8.3 | -7.7 | -8.7 | -7.8 | -9.2 | -7.4 | -9 | 0.67548 |
DBABZHXKTCFAPX-YAQRNVERNA-N
|
S(=O)(=O)(N(CCC)CCC)C=1C=CC(=CC1)C(O)=O
| -6.7 | -7.6 | -6.7 | -7 | -7 | -6.1 | -7.5 | -6.2 | -7.8 | -7 | -6.4 | -6.9 | -6.1 | -6.7 | -5.7 | -6.3 | -6.5 | -6 | -7.2 | -7.6 | -7.4 | -6.1 | -6.4 | -7 | -7.1 | -6.4 | -6.6 | -7.1 | -6.7 | -6.3 | -6.9 | -6.3 | -6.8 | -6.9 | -7.8 | -6.7 | -6.4 | -5.9 | -7.2 | -8.3 | -5.3 | -6.4 | -7 | -7.2 | -7.3 | -6.9 | -6.8 | -7 | -6.3 | -6.1 | -7.4 | -7 | -6.1 | -6.9 | -6.5 | -7.5 | -6.1 | -6.9 | 0.833016 |
BAFKRPOFIYPKBQ-UHFFFAOYNA-N
|
C=1(OC=2N=CC(Cl)=CC2Cl)C=CC(OC=3N=CC(Cl)=CC3Cl)=CC1
| -8.7 | -8.7 | -8.8 | -9.2 | -10 | -7.6 | -8.4 | -6.9 | -8.4 | -8 | -7.7 | -8.6 | -6.8 | -8.5 | -7.4 | -7.9 | -8.4 | -7.8 | -8.5 | -9.7 | -6.4 | -7.8 | -7.8 | -8.2 | -6 | -8.3 | -8.7 | -8.4 | -8.8 | -8.3 | -8.4 | -7.9 | -8.3 | -9.1 | -7.9 | -8.7 | -8.1 | -7.8 | -8.7 | -9.5 | -7.2 | -7.7 | -9 | -8.6 | -8.8 | -8.1 | -9 | -8.8 | -8.7 | -8.4 | -8.5 | -8.4 | -8.4 | -8.4 | -7.6 | -10 | -8.2 | -9.4 | 0.488832 |
QHKYPYXTTXKZST-LQFNOIFHNA-N
|
C=1C=C(C=2NC(C3=CC=C(C=C3)O)=NC2C4=CC=C(C=C4)F)C=CN1
| -9.8 | -7.9 | -9.4 | -10.5 | -9.6 | -7.7 | -7.1 | -7.6 | -9.4 | -9.3 | -9.5 | -8.2 | -8 | -9.8 | -8.2 | -8.3 | -8.8 | -8.9 | -9.7 | -10.6 | -9.2 | -8.6 | -8.7 | -8.4 | -6.2 | -8.3 | -9.3 | -9.3 | -8.2 | -8.8 | -9.1 | -8.4 | -9 | -9.1 | -9.7 | -9.3 | -8.7 | -8.2 | -10.4 | -10.5 | -7.6 | -8 | -10.3 | -9.8 | -10.7 | -9.1 | -9.4 | -9.4 | -9.2 | -8.8 | -10.1 | -9 | -8.7 | -10 | -8.3 | -8.8 | -8.4 | -8 | 0.574239 |
QCDFBFJGMNKBDO-UHFFFAOYNA-N
|
IC=1C(O)=C2N=CC=CC2=C(Cl)C1
| -6.4 | -7.1 | -7.3 | -7.1 | -6.9 | -6.6 | -7.8 | -5.5 | -6.9 | -6.5 | -6.6 | -5.8 | -6.1 | -7.1 | -6.5 | -6 | -5.7 | -5.6 | -7.2 | -7.4 | -6.7 | -6.5 | -6.6 | -6.6 | -6.7 | -6.6 | -7 | -6.2 | -6.3 | -6.1 | -6.6 | -6 | -6 | -6.2 | -6.7 | -6.7 | -6.7 | -6.1 | -6.6 | -8.1 | -5.4 | -5.9 | -6.3 | -6.1 | -6.6 | -6.4 | -6.3 | -6.2 | -6.2 | -6.2 | -7 | -6.7 | -5.9 | -6.9 | -6.1 | -7.1 | -5.9 | -6.9 | 0.758308 |
DLPSDPPZXRJQOY-DVIAZDKANA-N
|
C=1(N=CC=2C(C1)=C(N=CN2)NC=3C=CC(=C(C3)Cl)F)NC(C#CC)=O
| -9 | -9.6 | -9.5 | -9.6 | -9.5 | -9.1 | -5.9 | -7.9 | -9.2 | -8.5 | -8.5 | -8.8 | -7.5 | -8.9 | -8.6 | -9.3 | -9.5 | -8.5 | -9.2 | -10.4 | -7.8 | -7.3 | -8.9 | -10.2 | -5.9 | -9 | -9.6 | -7.4 | -7.4 | -8.7 | -8.9 | -8.4 | -8.8 | -10.4 | -7.7 | -9 | -8.3 | -8.3 | -10 | -9.3 | -8.2 | -7.8 | -10.2 | -9.5 | -9.6 | -9.1 | -9.4 | -8.9 | -9.2 | -9.3 | -8.9 | -9.6 | -8.6 | -9.1 | -8.6 | -7.6 | -8.4 | -8.7 | 0.702559 |
VXPWQNBKEIVYIS-SKKVRFOWNA-N
|
C=1(SC)NC(=C(N1)C2=CC=C(C=C2)F)C=3C=C(N=CC3)NC(C4=CC=CC=C4)C
| -9.4 | -9.1 | -10.3 | -10.9 | -10.5 | -8.4 | -10.3 | -7.7 | -10.1 | -8.6 | -8.8 | -7.9 | -7.8 | -9.6 | -9 | -8.5 | -9.3 | -9.2 | -9.5 | -10 | -8 | -7.7 | -8.8 | -9.1 | -6.8 | -8.5 | -9.4 | -9.1 | -9 | -9.3 | -9 | -9.2 | -9.8 | -9.6 | -9.6 | -9.5 | -9.9 | -8.6 | -10.4 | -11 | -7.4 | -8 | -10.2 | -10.9 | -9.8 | -8.8 | -9.8 | -8.5 | -10.2 | -9.9 | -9.6 | -9.1 | -8.9 | -9.9 | -9.5 | -9.3 | -9.2 | -8 | 0.377243 |
FHFZEKYDSVTYLL-UHFFFAOYNA-N
|
O(C(=O)C=1N(C(C2=CC=CC=C2)C)C=NC1)C
| -7.2 | -7.7 | -6.5 | -7.1 | -7.3 | -6.8 | -7 | -5.7 | -7.6 | -7.2 | -6.9 | -7.1 | -6.1 | -6.6 | -5.5 | -6.4 | -6.9 | -6.2 | -6.6 | -7.1 | -7.1 | -5.3 | -6.5 | -6.9 | -6.7 | -6.6 | -6.9 | -6.8 | -6.8 | -6.2 | -7 | -6.5 | -7.1 | -6.8 | -7.2 | -7.1 | -6.6 | -6.1 | -7.5 | -8.5 | -5.5 | -6.3 | -6.8 | -7.2 | -7.3 | -6.4 | -7.8 | -6.3 | -7.3 | -6.6 | -6.8 | -6.9 | -6.5 | -6.9 | -6.7 | -7.3 | -6 | -7.9 | 0.759678 |
CANBMWXJDLUDFF-UHFFFAOYNA-N
|
C12=C(C(=O)CC(C1=O)=NC=3C=CC(=CC3)C)SC(=N2)C
| -8.2 | -9.5 | -8.4 | -8.2 | -9.1 | -8.3 | -9.8 | -6.8 | -8.3 | -7 | -8.5 | -7.3 | -7.8 | -7.9 | -9.2 | -7.2 | -7.5 | -7.5 | -8.6 | -9.8 | -9 | -7.4 | -8 | -7.9 | -8 | -7.8 | -9.1 | -7.4 | -9.1 | -8.2 | -8.2 | -7.7 | -8.7 | -9 | -8.1 | -8.9 | -7.3 | -7.1 | -8.5 | -7.9 | -6.4 | -7.1 | -8 | -8.2 | -8.7 | -7.7 | -8.2 | -7.9 | -8.3 | -7.8 | -8.6 | -8.5 | -8.5 | -8.7 | -8.2 | -9.2 | -7.5 | -8.1 | 0.806889 |
YLJREFDVOIBQDA-YGPBECBDNA-N
|
C=1(C2=C(CCCC2)N=C3C1C=CC=C3)N
| -7.3 | -8.9 | -7.2 | -8.5 | -7.7 | -7.9 | -8.4 | -6 | -8.2 | -7.8 | -7 | -7.9 | -6.8 | -8.8 | -8.6 | -7.4 | -6.8 | -7.1 | -8.3 | -8.4 | -7.6 | -7.7 | -7.4 | -7.2 | -7.6 | -7.6 | -8.8 | -8.6 | -7.7 | -7.2 | -7.8 | -7.1 | -7.6 | -9.4 | -8.2 | -7.9 | -7.9 | -7.4 | -7.9 | -9.6 | -6.4 | -6.9 | -7.4 | -7.8 | -7.6 | -7.4 | -8.2 | -7 | -7.4 | -7.2 | -7.8 | -8.3 | -6.8 | -8 | -7.2 | -7.9 | -6.8 | -6.8 | 0.706488 |
ONTCBFYTDJYEBE-UHFFFAOYNA-N
|
CN(C)S(=O)(=O)C1=CC2=C(C=C1)NC(O)=C2CC3=CC4=CCCC=C4N3
| -8.9 | -10.1 | -9.1 | -10.2 | -10.8 | -8.9 | -7.8 | -7.9 | -10 | -8.6 | -8.6 | -8.8 | -8.6 | -9.4 | -9 | -8.2 | -9.5 | -9.4 | -9.7 | -10.5 | -8.2 | -8 | -9.2 | -9.3 | -7.2 | -8.9 | -9.4 | -8.1 | -9.2 | -8.2 | -9 | -8.4 | -9.2 | -9.7 | -9.8 | -9.1 | -8.5 | -8.5 | -9.8 | -12.3 | -7.5 | -8.2 | -9.6 | -9.6 | -9.4 | -8.5 | -10.1 | -9.5 | -9.9 | -8.1 | -9.8 | -9.6 | -8.4 | -9.7 | -8.9 | -8.4 | -8.4 | -8.5 | 0.647584 |
KHOITXIGCFIULA-UHFFFAOYNA-N
|
C(C=1C=CC(OC(=O)C)=CC1)(C=2C=CC(OC(=O)C)=CC2)C3=NC=CC=C3
| -9.5 | -7.7 | -8.5 | -9.5 | -8.7 | -7.7 | -5.9 | -6.9 | -9.1 | -8.2 | -8.7 | -7.6 | -7.2 | -8.6 | -7.1 | -7.7 | -8.6 | -9.1 | -9.1 | -9.9 | -7.2 | -8.5 | -8.2 | -8.3 | -6.3 | -8.7 | -7.7 | -8.7 | -7.2 | -8 | -8.5 | -8.2 | -7.6 | -8.6 | -9.9 | -8.1 | -9.3 | -7.9 | -9.9 | -10.5 | -6.8 | -7.8 | -9 | -9.5 | -9.9 | -8.9 | -9.2 | -7.7 | -8.7 | -8.2 | -9.1 | -8.3 | -7.5 | -9 | -8 | -7.4 | -8.1 | -7.2 | 0.505302 |
DKYWVDODHFEZIM-GPQMBLKYNA-N
|
C(C1=CC(C(C(O)=O)C)=CC=C1)(=O)C=2C=CC=CC2
| -9.2 | -9.3 | -8.4 | -9.2 | -9.4 | -7.6 | -9.1 | -6.9 | -8.8 | -8 | -8.4 | -8.7 | -7.5 | -9 | -8.4 | -7.7 | -8 | -8.4 | -8.7 | -9.3 | -8.7 | -8.3 | -7.4 | -7.9 | -8.4 | -8.3 | -8.8 | -8.4 | -8.3 | -7.6 | -8.1 | -7.8 | -8.8 | -8.3 | -9.3 | -8.3 | -8 | -8.1 | -9.1 | -9.9 | -6.6 | -7.8 | -8.5 | -8.7 | -8.8 | -8.6 | -9 | -8.4 | -9 | -8.1 | -8.6 | -9.1 | -8.3 | -8.7 | -7.9 | -9.6 | -7.8 | -8.7 | 0.852804 |
OXEUETBFKVCRNP-UHFFFAOYNA-N
|
N1(C=2C(C=3C1=CC=CC3)=CC(N)=CC2)CC
| -7.5 | -8.4 | -7.6 | -8.1 | -8.4 | -8 | -7.9 | -6.1 | -8.1 | -7.6 | -7.5 | -6.9 | -6.9 | -8.6 | -7.3 | -6.8 | -6.9 | -6.9 | -7.7 | -8.5 | -7.4 | -7.2 | -7.5 | -7.1 | -7.3 | -7.8 | -8.7 | -7.2 | -7.8 | -7.1 | -8 | -6.9 | -7.1 | -7.1 | -8.5 | -7.6 | -7.3 | -7.6 | -8 | -9.9 | -6 | -6.6 | -7.7 | -7.6 | -7.3 | -6.4 | -7.3 | -7.3 | -7.2 | -7.2 | -7.3 | -8.2 | -6.7 | -8 | -7.1 | -7.9 | -6.4 | -6.6 | 0.613055 |
GYBXAGDWMCJZJK-UHFFFAOYNA-N
|
ClC1=CC=2N(C=3C(OC2C=C1)=CC=CC3)CCCCN(CC)CC
| -7.7 | -7.5 | -7.4 | -8.7 | -8 | -7.9 | -5.1 | -6.5 | -8.5 | -7.8 | -7.8 | -6.7 | -6.6 | -8.2 | -7.3 | -7.3 | -7.7 | -7.2 | -7.7 | -8.9 | -7.5 | -6.3 | -7.8 | -7.6 | -6.4 | -7.7 | -8.7 | -7.7 | -8.4 | -8.1 | -7.9 | -7.4 | -6.5 | -7.5 | -8.8 | -8.3 | -7.7 | -6.7 | -8.3 | -9.4 | -5.9 | -6.3 | -8.3 | -8.1 | -7.9 | -6.9 | -7.9 | -7 | -8.1 | -6.6 | -8 | -8.2 | -6.5 | -7.9 | -7.3 | -7.9 | -7.2 | -6.6 | 0.598495 |
BFPYWIDHMRZLRN-SLHNCBLANA-N
|
[C@]12([C@](C#C)(CC[C@H]1[C@@H]3CCC=4C([C@H]3CC2)=CC=C(O)C4)O)C
| -8 | -11.1 | -7.7 | -8.6 | -7.1 | -8.5 | -6 | -7.5 | -9.9 | -8.8 | -8.4 | -7 | -7.8 | -8.9 | -8 | -8.5 | -8.3 | -8.1 | -9.6 | -9.9 | -9.3 | -9 | -8.6 | -8.5 | -8.7 | -9.2 | -9.4 | -7.6 | -9.7 | -8.5 | -9.1 | -8.6 | -8.5 | -7.3 | -6.8 | -6.4 | -7.4 | -8.2 | -9.3 | -9.7 | -6.9 | -7.1 | -9.5 | -9.1 | -10 | -8.2 | -9.3 | -8.4 | -8 | -7.7 | -9.1 | -8.3 | -8 | -8.5 | -8.6 | -9.3 | -8.3 | -7.5 | 0.718002 |
KFHMLBXBRCITHF-YDDJAZEHNA-N
|
BrC1=CC(NC=2N=CN=C3C2C=C(N=C3)NC)=CC=C1
| -8.4 | -7.9 | -8.3 | -8.6 | -8.7 | -8 | -8.2 | -6.9 | -9.1 | -7.4 | -8 | -7.9 | -7.2 | -9.1 | -7.8 | -8.1 | -8.3 | -7.9 | -8.6 | -9 | -8.2 | -7.1 | -7.7 | -8.5 | -6.6 | -8.3 | -9.4 | -6.3 | -8.6 | -7.6 | -8.3 | -8.2 | -7.9 | -9.5 | -8.8 | -7.6 | -7.6 | -7.5 | -8.2 | -9.6 | -7 | -6.6 | -8.4 | -9.8 | -8.6 | -7.2 | -7.7 | -8 | -8.2 | -7.8 | -9 | -9.1 | -8.2 | -9.1 | -7.7 | -7.9 | -7.4 | -7.7 | 0.768616 |
MPTXLVRHYGBOQY-JLGFQASFNA-N
|
C=1(C(=CC(=CC1OC)C(=O)NCCCCCC(O)=O)OC)OC
| -6.5 | -7 | -6.9 | -7.6 | -7.2 | -6.5 | -7.6 | -6.1 | -7 | -6.1 | -6.4 | -7.1 | -6.3 | -7.4 | -6.3 | -6.4 | -6.8 | -7 | -7 | -7.8 | -6.1 | -6.9 | -6.7 | -6.7 | -6.3 | -6.4 | -6.9 | -6.3 | -7.1 | -6.7 | -6.6 | -6.3 | -7 | -6.9 | -7 | -7.2 | -6.6 | -6.6 | -7 | -8 | -5.7 | -6.1 | -7 | -6.6 | -6.9 | -6.3 | -6.8 | -6.8 | -7.5 | -6.8 | -7.7 | -6.9 | -6.6 | -6.7 | -6.3 | -7.3 | -6.5 | -6.9 | 0.63976 |
SQGZFRITSMYKRH-QAGGRKNENA-N
|
C1[C@@]2(C)C(CC(C1)=O)=CC[C@H]3[C@H]4[C@](CC[C@H]23)(C(CC4)=O)C
| -7.8 | -9.9 | -7.9 | -9.5 | -9.2 | -9.2 | -6.4 | -7.2 | -9.9 | -10.1 | -9 | -8.7 | -7.5 | -8.3 | -8.2 | -8.4 | -9 | -7.1 | -8.8 | -10.4 | -8.1 | -7.2 | -9.4 | -9 | -10.9 | -8.7 | -9.9 | -9.6 | -9.8 | -8 | -8.7 | -8.9 | -9 | -7.2 | -7.8 | -8 | -7.4 | -8.5 | -10.2 | -9.5 | -6.9 | -7.3 | -9.7 | -9.4 | -10.7 | -8.2 | -9.6 | -9 | -8.5 | -8.6 | -9.4 | -8.6 | -8.5 | -9.4 | -8.7 | -10.9 | -8.4 | -7.9 | 0.628571 |
DNXHEGUUPJUMQT-CBZIJGRNNA-N
|
[C@]12([C@H]([C@@H]3CCC=4C([C@H]3CC1)=CC=C(O)C4)CCC2=O)C
| -7.7 | -11.5 | -7.7 | -9.6 | -9.4 | -9.7 | -6.5 | -7.5 | -10.8 | -10.2 | -9.1 | -8.2 | -8 | -10.1 | -10.4 | -8.4 | -8.3 | -8.5 | -9.8 | -10.3 | -9.9 | -9.2 | -9.3 | -9.2 | -10.8 | -9 | -10.1 | -9.4 | -9.5 | -8.7 | -9.5 | -8.7 | -8.8 | -8.7 | -8.4 | -9.4 | -9 | -8.2 | -9.8 | -11.1 | -7.2 | -7.8 | -9.4 | -9.3 | -10.1 | -8.2 | -9.4 | -8.7 | -9.5 | -7.9 | -9.7 | -9.4 | -8 | -9.7 | -8.9 | -9.9 | -8 | -8.5 | 0.777884 |
KEECCEWTUVWFCV-XQMQJMAZNA-N
|
N(C1=CC=C(C(NCCN(CC)CC)=O)C=C1)C(=O)C
| -7 | -8 | -7.7 | -7.6 | -7.4 | -6.6 | -7.9 | -6.1 | -7.4 | -6 | -6.4 | -7.8 | -6.1 | -7.8 | -7.4 | -6.7 | -7.2 | -6.7 | -7 | -7.8 | -6.9 | -5.8 | -6.7 | -6.8 | -6.6 | -6.8 | -7.3 | -6.3 | -7.7 | -6.5 | -7.1 | -7.2 | -7.4 | -8.3 | -7.6 | -7.3 | -6.9 | -6.5 | -7.2 | -8 | -5.5 | -6.7 | -6.7 | -6.7 | -7.3 | -6.6 | -7.6 | -6.9 | -7.5 | -6.6 | -7 | -6.8 | -6.5 | -6.8 | -6.5 | -7.9 | -6.4 | -7.6 | 0.797441 |
FGXWKSZFVQUSTL-CYSPOYASNA-N
|
C=1(N(C=2C=CC(=CC2N1)Cl)C3CCN(CC3)CCCN4C(=NC5=C4C=CC=C5)O)O
| -9.7 | -10.2 | -10.4 | -10.8 | -10.7 | -9.6 | -8.9 | -8.5 | -9.8 | -7.7 | -9 | -10 | -8.6 | -9 | -9.9 | -8.4 | -9.5 | -9.2 | -10.5 | -10.6 | -7.2 | -9.1 | -9.2 | -10 | -9.7 | -9.5 | -9.4 | -8.7 | -9.9 | -8.4 | -9.3 | -8.4 | -9.7 | -10.9 | -8.1 | -9.4 | -9.4 | -8.7 | -9.2 | -10.7 | -8.1 | -8 | -9.7 | -9.7 | -9.7 | -9.8 | -10 | -10.3 | -9.8 | -9.7 | -9.1 | -8.8 | -8.2 | -9.7 | -7.8 | -9.7 | -8.4 | -9.7 | 0.501149 |
SGTNSNPWRIOYBX-UHFFFAOYNA-N
|
C(C1=CC(OC)=C(C=C1)OC)(C#N)(C(C)C)CCCN(CCC=2C=C(OC)C(=CC2)OC)C
| -7.6 | -7.5 | -7.5 | -8.6 | -8.4 | -7.4 | -5 | -6.7 | -9.1 | -6.5 | -7.5 | -6.2 | -5.7 | -7.7 | -6.8 | -6.9 | -7.5 | -6.5 | -8.6 | -8.6 | -6.6 | -6.3 | -7.3 | -8 | -6.6 | -7.6 | -7.9 | -7.8 | -7.8 | -6.5 | -7.3 | -6.7 | -8.7 | -8.1 | -6.2 | -7.8 | -7.6 | -7 | -8.3 | -9.3 | -6.6 | -6.4 | -8.4 | -8.5 | -7.8 | -6.2 | -7.8 | -8.3 | -8 | -7.3 | -7.7 | -7.4 | -7 | -7.6 | -6.6 | -8.2 | -6.2 | -7.3 | 0.419905 |
HLCDNLNLQNYZTK-WRPLANPYNA-N
|
C(C1=CC=CC=C1)(C(NC(NC(NC2=CC(=C(C=C2)F)N(=O)=O)=S)C(Cl)(Cl)Cl)=O)C=3C=CC=CC3
| -10.2 | -8.5 | -8.1 | -10.1 | -10.1 | -8.4 | -6.6 | -8.1 | -10.3 | -6.9 | -9.3 | -8.3 | -8.1 | -9.1 | -7.8 | -8.3 | -9.3 | -8.3 | -10.1 | -11.5 | -6.3 | -8.1 | -9.3 | -10.8 | -5.4 | -9.1 | -8.2 | -8.1 | -9 | -8.4 | -8.9 | -8.7 | -7.4 | -8.7 | -6.6 | -9.3 | -8.2 | -8.3 | -10.1 | -11.4 | -7.5 | -8.5 | -9.5 | -10 | -7.4 | -9.2 | -9.1 | -9.2 | -9.1 | -9 | -9.6 | -8.5 | -8.1 | -10 | -8.6 | -8.5 | -9.1 | -7.5 | 0.11438 |
SODJJEXAWOSSON-UHFFFAOYNA-N
|
O(C1=CC(O)=C(C(=O)C=2C(O)=CC(OC)=CC2)C=C1)C
| -7.4 | -8.9 | -8.5 | -8.4 | -8.3 | -7.6 | -8.3 | -6.1 | -8.5 | -7.6 | -7.6 | -8.1 | -6.6 | -7.3 | -8 | -7 | -7.7 | -8 | -7.5 | -8.9 | -7.5 | -6.6 | -6.8 | -7.5 | -7.1 | -7.6 | -8.1 | -7.3 | -8 | -6.8 | -7.2 | -7.4 | -8 | -8.4 | -8.7 | -8.1 | -6.8 | -6.9 | -7.7 | -9.1 | -6.2 | -6.5 | -7.6 | -7.5 | -7.8 | -7.3 | -7.5 | -7.4 | -7.4 | -7.8 | -7.8 | -7.8 | -7 | -8 | -7 | -8.4 | -7.1 | -7.9 | 0.836859 |
STJLVHWMYQXCPB-UHFFFAOYNA-N
|
C1(OC(CCC)CO1)(CN2N=CN=C2)C=3C=CC(=CC3Cl)Cl
| -7.7 | -6.7 | -6.7 | -7.5 | -7.6 | -7.6 | -4.2 | -6.2 | -7.7 | -7.5 | -7.1 | -6.3 | -6.2 | -7.5 | -5.7 | -6.7 | -7.3 | -6.8 | -7.5 | -8.9 | -8.3 | -5.4 | -7 | -7.4 | -7.4 | -6.9 | -7.3 | -7.9 | -7 | -6.9 | -7.4 | -6.2 | -7.1 | -7.1 | -8.7 | -7.2 | -6.2 | -6.1 | -8.2 | -9.5 | -5.8 | -6.4 | -7.8 | -7.9 | -8.4 | -6.7 | -7.1 | -6.6 | -7 | -6.8 | -8 | -7.3 | -6.6 | -7.2 | -7.4 | -7.5 | -7 | -6.4 | 0.8322 |
AIFRHYZBTHREPW-UHFFFAOYNA-N
|
N1C=2C(C=3C1=CN=CC3)=CC=CC2
| -6.8 | -7.9 | -7.1 | -7.9 | -7.2 | -7.1 | -7.9 | -5.5 | -7.7 | -7.5 | -6.6 | -7.3 | -6.3 | -8 | -8 | -6.5 | -6.4 | -7.4 | -7.9 | -7.8 | -7.1 | -8 | -7 | -7 | -7.2 | -7 | -8 | -6.7 | -7.2 | -6.7 | -7.2 | -6.3 | -7 | -8.7 | -7.8 | -7 | -7.2 | -6.8 | -7.2 | -8.9 | -5.8 | -6.8 | -7.2 | -7 | -7 | -6.7 | -8 | -6.9 | -6.6 | -6.9 | -7.6 | -7.4 | -6.3 | -7.7 | -6.3 | -7.6 | -6.2 | -7 | 0.548949 |
CMWTZPSULFXXJA-GTNTULIANA-N
|
C=1(C=C2C=CC(=CC2=CC1)OC)[C@@H](C(O)=O)C
| -7.8 | -8.9 | -8 | -8.2 | -7.9 | -7.5 | -8.1 | -6.3 | -9.2 | -7.5 | -7.7 | -8.6 | -6.7 | -8.7 | -8.8 | -7.6 | -7.3 | -7.4 | -8.1 | -8.4 | -7.6 | -8.4 | -7.3 | -7.6 | -7.8 | -7.8 | -8.9 | -8 | -8 | -6.8 | -7.8 | -7.3 | -7.9 | -8.6 | -8.4 | -7.5 | -6.9 | -7.3 | -8.2 | -9.9 | -6.2 | -7.4 | -7.7 | -7.8 | -8.4 | -8 | -8.6 | -7.8 | -7.6 | -7.1 | -7.8 | -8.1 | -7.3 | -8.5 | -7.1 | -8.8 | -6.6 | -8.3 | 0.881078 |
PZRHRDRVRGEVNW-WYUMXYHSNA-N
|
C=1(C(C)=NC(=C(C1)C#N)O)C2=CC=NC=C2
| -6.4 | -8.2 | -7 | -7.9 | -7.7 | -7.3 | -7.3 | -6.1 | -7.5 | -6.7 | -7.1 | -7.5 | -6.3 | -7.2 | -7.7 | -6.6 | -6.6 | -7.8 | -7.3 | -7.8 | -6.6 | -6.9 | -6.5 | -6.9 | -6.5 | -7.1 | -7.8 | -6.7 | -7.8 | -6.5 | -7.1 | -6.4 | -7.6 | -7.3 | -8.1 | -7.1 | -7.1 | -6.5 | -7.8 | -8.5 | -6.3 | -6.5 | -7.1 | -7 | -7.3 | -6.4 | -8 | -6.7 | -6.6 | -6.5 | -7.9 | -7.7 | -6.8 | -7.2 | -6.7 | -7.2 | -6.4 | -6.9 | 0.783011 |
KJFMBFZCATUALV-UHFFFAOYNA-N
|
C1(OC(=O)C2=C1C=CC=C2)(C=3C=CC(=CC3)O)C=4C=CC(=CC4)O
| -10.6 | -8 | -7 | -9 | -9.5 | -8.2 | -5.7 | -8.1 | -10.3 | -9.4 | -8.3 | -8.8 | -8.4 | -9.4 | -7.1 | -6.9 | -9 | -7.1 | -9.8 | -10.8 | -8.8 | -7.1 | -7.8 | -8.9 | -6.6 | -7.6 | -8.2 | -10.1 | -8.1 | -8.1 | -8.2 | -8.7 | -7.9 | -8.2 | -8.1 | -8.7 | -8.5 | -8.2 | -10 | -11.5 | -8.2 | -9 | -9.3 | -10.1 | -9.9 | -8.7 | -8.4 | -7.7 | -7.7 | -8.1 | -8.9 | -6.9 | -7.6 | -9.6 | -8.9 | -8.3 | -8.4 | -7.1 | 0.709067 |
HYYBABOKPJLUIN-HCKMINDGNA-N
|
C1=C(C(=CC=C1)NC=2C=CC=C(C2C)C)C(=O)O
| -7.7 | -9.5 | -7 | -9.3 | -8.5 | -7.8 | -7.8 | -6.5 | -8.7 | -8.1 | -8.1 | -8.6 | -7 | -8.7 | -7.9 | -7.4 | -7.4 | -7.4 | -8.8 | -8.7 | -8.8 | -8.4 | -7.4 | -7.8 | -8 | -7.6 | -9.3 | -8.6 | -7.9 | -7.4 | -7.9 | -7.8 | -8.4 | -7.2 | -9.1 | -8 | -7.9 | -8 | -9 | -10 | -6.7 | -7 | -8.1 | -8.2 | -8.6 | -7.6 | -8.1 | -8.1 | -8.6 | -7 | -8.2 | -8.8 | -7.3 | -8.3 | -7.9 | -9.4 | -7.5 | -8.3 | 0.860055 |
ICFJFFQQTFMIBG-SNBFPXHRNA-N
|
N(\CCC1=CC=CC=C1)=C(/N=C(N)N)\N
| -7.6 | -7.8 | -8.4 | -8.1 | -7.8 | -7.5 | -7.8 | -6.8 | -8.3 | -7.6 | -7.5 | -8 | -6.3 | -8.6 | -7.6 | -6.9 | -7.5 | -8.7 | -7.3 | -8.9 | -7.3 | -6.7 | -7.3 | -7.8 | -7.5 | -7.2 | -7.6 | -7.3 | -7.5 | -7 | -7.6 | -6.6 | -7.5 | -8.3 | -7.9 | -7.4 | -7.3 | -6.9 | -8.1 | -9.2 | -6.3 | -6.6 | -7 | -7.4 | -7.6 | -7.5 | -8 | -7.3 | -7.3 | -7.3 | -7.7 | -7.3 | -6.8 | -7.7 | -6.8 | -7.6 | -6.9 | -7.7 | 0.470658 |
NTDQQZYCCIDJRK-UHFFFAOYNA-N
|
C=1(C=CC(=CC1)CCCCCCCC)O
| -6.6 | -7.4 | -6.4 | -7.4 | -7.2 | -6.1 | -7.1 | -5.6 | -6.9 | -6.6 | -6.3 | -7.4 | -5.7 | -7.1 | -7.1 | -5.5 | -6.3 | -7 | -6.8 | -6.8 | -6.7 | -6.7 | -6.1 | -6.4 | -6.3 | -6.3 | -7.2 | -6.7 | -6.4 | -6.1 | -6.3 | -5.5 | -7.3 | -7.1 | -7.2 | -5.9 | -6.6 | -6.1 | -6.9 | -7.3 | -5.2 | -5.4 | -6.9 | -6.6 | -6.6 | -6.5 | -7.3 | -6.5 | -6.8 | -5.4 | -6 | -6.6 | -6.4 | -6.8 | -5.7 | -7.7 | -5.8 | -7.3 | 0.659543 |
OFZCIYFFPZCNJE-BDCRCPFKNA-N
|
CCCC(COC(NC(C)C)=O)(C)COC(N)=O
| -6.5 | -6.9 | -7.3 | -5.6 | -6.5 | -5.6 | -6.7 | -6 | -7.3 | -6.1 | -6 | -6.6 | -5.8 | -6.5 | -5.8 | -5.6 | -5.9 | -6.5 | -6.5 | -6.8 | -6.4 | -5.2 | -5.4 | -6.4 | -6.3 | -6 | -6.7 | -6.3 | -6.1 | -6 | -5.8 | -5.6 | -6.2 | -6.4 | -6.8 | -6.9 | -5.8 | -5.9 | -6.7 | -7.1 | -5.3 | -6.8 | -6.3 | -6.2 | -6.3 | -6.1 | -6.7 | -6.4 | -6.7 | -5.6 | -6.8 | -6.2 | -6 | -6.2 | -5.5 | -6.8 | -6.1 | -6.8 | 0.73231 |
GOZBHBFUQHMKQB-WYUMXYHSNA-N
|
O=C(NC1=C(C=C(C=C1C)C)C)CN(CC)CC
| -6.8 | -8.2 | -6.7 | -7.6 | -7.3 | -7.2 | -6.6 | -5.7 | -7.2 | -6.9 | -6.5 | -5.8 | -5.7 | -7.2 | -6.6 | -6.6 | -6.1 | -6.7 | -7.1 | -7.3 | -7.1 | -5.6 | -6.5 | -6.7 | -7.1 | -6.9 | -7.5 | -6.8 | -7.2 | -6.6 | -7.2 | -6.6 | -7.5 | -6.8 | -7.8 | -7 | -6.6 | -6.6 | -7.2 | -8.5 | -5.3 | -5.8 | -7.2 | -7 | -7.3 | -6.4 | -7.2 | -6.8 | -6.9 | -6.2 | -7.2 | -7.1 | -6.4 | -7.1 | -6.5 | -7.7 | -6.4 | -6.3 | 0.868683 |
UIARLYUEJFELEN-UWYVXNDPNA-N
|
O1[C@@]2(N3C4=C5N([C@H]1C[C@]2(O)CO)C=6C(C5=C7C(=C4C=8C3=CC=CC8)CNC7=O)=CC=CC6)C
| -9.5 | -9.7 | -9.4 | -9.8 | -9.5 | -9.6 | -6.4 | -9.1 | -11.7 | -7.3 | -7.7 | -8.3 | -9.1 | -9.8 | -8.2 | -8.8 | -10.8 | -8.9 | -10.5 | -9.7 | -7.1 | -8 | -9.5 | -12.1 | -6.7 | -10.4 | -9.4 | -8.7 | -7.3 | -9.8 | -11.5 | -10.7 | -9 | -8.7 | -7.8 | -6.6 | -9 | -9.6 | -11.4 | -10.4 | -8.8 | -7.7 | -7.1 | -11.5 | -7.3 | -10.2 | -11.1 | -9.7 | -11.4 | -10 | -9.1 | -12.1 | -8.7 | -11.6 | -10.8 | -7.3 | -8.8 | -7.6 | 0.373216 |
LLLQTDSSHZREGW-AATRIKPKNA-N
|
C=1C(=C(C=CC1)CN(C/C=C/C2=CC=C(C=C2)Cl)C)N(S(C=3C=CC(=CC3)OC)(=O)=O)CCO
| -8.7 | -7.6 | -8.2 | -9.1 | -9.7 | -8 | -4.9 | -7.2 | -9.5 | -5.6 | -7.8 | -8.5 | -7.3 | -8.7 | -7.8 | -7.9 | -8.9 | -8.6 | -9.4 | -9.6 | -7 | -7 | -8 | -9.2 | -7.1 | -7.6 | -8.5 | -7.7 | -7.3 | -7.8 | -8.4 | -7.5 | -8.6 | -8.5 | -8.7 | -8.8 | -7.2 | -8.1 | -8.9 | -10 | -6.8 | -7.5 | -10.2 | -9.3 | -8.6 | -8.5 | -8.8 | -8.5 | -8.1 | -8.2 | -9.1 | -7.7 | -7.7 | -9.3 | -7.3 | -8.2 | -8.1 | -8.1 | 0.413665 |
LLJJDLHGZUOMQP-LBOYIXSDNA-N
|
N1C(C(=C(C1=O)C2=CNC=3C=CC=CC23)C4=CN(C=5C=CC(=CC45)OC)CCCN(C)C)=O
| -8.5 | -8.3 | -7.6 | -8.6 | -9.8 | -8 | -6.4 | -8.3 | -10.1 | -6.4 | -8.9 | -7.9 | -7.5 | -9.5 | -7.7 | -7.7 | -9.9 | -8.1 | -9.4 | -10.1 | -6.2 | -7.7 | -8.5 | -10 | -6.2 | -7.3 | -7.9 | -7.3 | -8.3 | -8.5 | -9.2 | -8 | -7.7 | -7.9 | -7.1 | -7.4 | -7.9 | -9.1 | -7.2 | -10.5 | -7.8 | -7.2 | -10.2 | -9.9 | -7.6 | -8.7 | -8.9 | -8.1 | -8.7 | -9 | -8.4 | -7.8 | -7.4 | -9.3 | -8.6 | -6.6 | -9.4 | -7.2 | 0.428419 |
OTPNDVKVEAIXTI-LNNLXFCONA-N
|
N12C=3C=4N(C=5C=CC=CC5C4C6=C(C3C7=C1C=CC=C7)C(NC6=O)=O)C8OC2CC8
| -9.9 | -9.8 | -9.2 | -12.5 | -11 | -9.7 | -7.7 | -10.2 | -12.4 | -8.4 | -8 | -8.6 | -9.5 | -11.1 | -8.1 | -10.3 | -11.6 | -9.5 | -11.4 | -12.2 | -7.8 | -8.8 | -9.8 | -11.8 | -7.6 | -10.6 | -11 | -8.5 | -7.8 | -10.4 | -12.3 | -11.4 | -8.9 | -8.9 | -8.3 | -7.6 | -10.1 | -10.2 | -13.5 | -10.6 | -9.1 | -10.5 | -8.8 | -11.6 | -8 | -10.4 | -11.7 | -9.9 | -11.7 | -9.6 | -10.1 | -12.6 | -10.3 | -13.4 | -11.4 | -8.7 | -9.4 | -8 | 0.390965 |
OPQGFIAVPSXOBO-NPVYFSBINA-N
|
C=12N(C=NC1C(NCC3=CC=CC=C3)=NC(=N2)NCCCO)C(C)C
| -8.4 | -7.9 | -7.7 | -8.3 | -8.3 | -8 | -8.5 | -7.3 | -8.1 | -7.5 | -8 | -6.6 | -6.7 | -8.7 | -7.4 | -7.6 | -8.5 | -8.3 | -8.6 | -9.2 | -8 | -7 | -7.7 | -8.6 | -6.9 | -8 | -7.9 | -8 | -7.9 | -8 | -8.1 | -7.5 | -7.9 | -8 | -8.7 | -8.6 | -8 | -7.4 | -8.1 | -8.9 | -6.7 | -7.2 | -8.3 | -8.4 | -8.6 | -8.1 | -7.7 | -7.1 | -8.8 | -8.2 | -8 | -8.1 | -6.7 | -8.5 | -7.5 | -6.2 | -8.1 | -7 | 0.546616 |
KPYSYYIEGFHWSV-NDKGDYFDNA-N
|
ClC1=CC=C(C(CC(O)=O)CN)C=C1
| -6.2 | -6.8 | -6.6 | -6.7 | -6.8 | -6.1 | -6.7 | -5.1 | -7.1 | -6.5 | -6.1 | -7 | -5.8 | -6.7 | -6.6 | -5.6 | -6 | -7 | -6.4 | -7.4 | -6.1 | -7 | -5.9 | -6.1 | -6.2 | -6.1 | -6.6 | -6.2 | -6.3 | -6 | -6.2 | -5.6 | -6.4 | -7.1 | -6.7 | -6.1 | -6.5 | -5.8 | -6.7 | -7.8 | -5.3 | -5.9 | -6 | -6 | -6.8 | -5.9 | -7.1 | -6 | -6.4 | -5.5 | -6.6 | -6.3 | -6.3 | -6.6 | -5.8 | -7.5 | -5.3 | -6.5 | 0.802632 |
RONQPWQYDRPRGG-LNNLXFCONA-N
|
FC1=CC=C(NC2=C(NC3=CC=C(F)C=C3)C=C4C(=C2)C(=O)NC4=O)C=C1
| -10.8 | -8.9 | -9.2 | -10.7 | -10.5 | -9.3 | -6.6 | -7.9 | -10.3 | -9.8 | -9.9 | -8.7 | -8.4 | -10.3 | -8.3 | -8.5 | -9.6 | -9.9 | -10.1 | -11.5 | -10.7 | -9 | -8.8 | -9.7 | -8.3 | -9.4 | -8.8 | -10 | -8.5 | -9.8 | -9.5 | -8.7 | -8.2 | -9.6 | -11.6 | -9.4 | -9.3 | -9.2 | -11 | -11.3 | -7.8 | -8.1 | -10.4 | -10.4 | -10.2 | -9.1 | -9.5 | -9.2 | -10.1 | -9.5 | -10.2 | -10 | -8.7 | -10 | -9.5 | -9 | -9.1 | -7.8 | 0.601909 |
CJCSPKMFHVPWAR-RILOQBQWNA-N
|
[C@](C(=O)O)(CC=1C=C(O)C(=CC1)O)(N)C
| -6.4 | -7 | -7.1 | -7.4 | -7.1 | -6.4 | -7.4 | -5.3 | -7.3 | -6.6 | -6.6 | -7.1 | -6.5 | -6.9 | -6.8 | -6.1 | -6.3 | -7 | -6.7 | -7 | -6.4 | -5.6 | -6.6 | -7.1 | -6.6 | -6.3 | -6.9 | -6.6 | -6.3 | -6.2 | -6.5 | -5.6 | -6.7 | -7.5 | -7.2 | -6.4 | -6.1 | -5.9 | -6.8 | -7.3 | -5.9 | -6 | -6.5 | -6.3 | -6.7 | -6.3 | -7.2 | -6.2 | -7 | -6.9 | -7.1 | -6.4 | -6.4 | -6.4 | -5.9 | -6.9 | -6.5 | -6.6 | 0.543049 |
DCOPUUMXTXDBNB-GPQMBLKYNA-N
|
C1=CC(=C(C(=C1)Cl)NC2=CC=CC=C2CC(O)=O)Cl
| -7.5 | -9 | -6.6 | -8.4 | -7.8 | -6.9 | -5.4 | -6.3 | -7.8 | -7.7 | -7.8 | -6.7 | -6.6 | -8.1 | -5.7 | -7 | -6.9 | -6.9 | -7.2 | -8.6 | -7.9 | -7.5 | -7.2 | -7.7 | -7.5 | -7.7 | -7.9 | -8.4 | -7.5 | -7.2 | -7.3 | -7.3 | -7.9 | -6.7 | -8.6 | -7.8 | -7 | -7.5 | -8.4 | -8.8 | -6.2 | -6.8 | -8 | -7.6 | -7.6 | -6.4 | -7.2 | -7.8 | -7.3 | -6.5 | -7.6 | -8 | -6.5 | -7.6 | -7.5 | -8.3 | -6.7 | -6 | 0.880729 |
WGZOTBUYUFBEPZ-MPIMZMORNA-N
|
C=1C(=CC=C2OCOC12)C=3N=C(NC3C4=CC=CC(=N4)C)C(C)(C)C
| -9.3 | -8.2 | -8.6 | -9.3 | -9.7 | -8 | -6.9 | -7.4 | -9.5 | -9.3 | -7.6 | -7.5 | -7.9 | -8.9 | -7.7 | -7.8 | -9.2 | -9.1 | -9.7 | -10.6 | -7 | -8.3 | -8.4 | -8.7 | -6.1 | -8.7 | -8.8 | -8.8 | -7.8 | -9 | -9.2 | -8.6 | -9 | -9.2 | -10.7 | -9.3 | -8.1 | -8.5 | -11 | -11.6 | -6.9 | -8.1 | -9.4 | -10.4 | -9.3 | -8.7 | -9.1 | -8.2 | -9.6 | -9.1 | -9.1 | -9.8 | -7.5 | -8.9 | -8.3 | -7.1 | -8.7 | -6.9 | 0.750263 |
ZJJXGWJIGJFDTL-TZNLQPBHNA-N
|
S(NC(NC1CCCCC1)=O)(C=2C=CC(=CC2)CCNC(C3=NC=C(C)N=C3)=O)(=O)=O
| -9.5 | -9.3 | -10.1 | -10.2 | -10.5 | -9 | -7.3 | -8.3 | -9.2 | -8.7 | -8.7 | -8.5 | -7.9 | -10.8 | -8.7 | -8.6 | -9.9 | -9.5 | -9.6 | -10.1 | -7.4 | -7.9 | -8.9 | -9.6 | -7 | -8.4 | -8.9 | -8.3 | -10.3 | -7.9 | -9 | -8.6 | -9.4 | -10.5 | -9.2 | -10.4 | -9.2 | -8.4 | -8.2 | -10.2 | -7.5 | -8.6 | -9.8 | -10.4 | -9.7 | -10.1 | -10.9 | -10 | -9.5 | -9.2 | -9.5 | -9.6 | -8.5 | -9.2 | -8.9 | -6.9 | -8.9 | -9.6 | 0.598162 |
GOEMGAFJFRBGGG-UYBDAZJANA-N
|
C1(=C(OCC(CNC(C)C)O)C=CC(NC(=O)CCC)=C1)C(=O)C
| -6.8 | -8.2 | -7.3 | -7.5 | -7.5 | -6 | -7.7 | -5.6 | -7.7 | -6.4 | -6.8 | -7.5 | -5.9 | -7.7 | -7.3 | -6.9 | -7.1 | -7.1 | -7.2 | -8.3 | -7.5 | -6.2 | -6.4 | -6.9 | -6.2 | -6.7 | -7.1 | -6.5 | -7.4 | -7.1 | -6.7 | -6.8 | -7.6 | -7.3 | -7.7 | -7.7 | -7.2 | -6 | -7.1 | -7.2 | -6 | -7 | -7.3 | -7.6 | -7.1 | -7.1 | -8 | -6.8 | -7.5 | -6.9 | -6.9 | -7.4 | -6.9 | -7 | -6.3 | -8.2 | -6.9 | -8.2 | 0.571014 |
QWGDMFLQWFTERH-UHFFFAOYNA-N
|
C1=CC=C2C(N=C(C=3C(=CC=C(C3)Cl)O2)N4CCNCC4)=C1
| -8.3 | -8 | -7.9 | -8.5 | -8.4 | -8.3 | -5.4 | -7.3 | -9.6 | -8.4 | -8.3 | -7.9 | -7.9 | -8.5 | -7.3 | -7.8 | -9.3 | -8.1 | -9 | -10.4 | -6.8 | -6.4 | -8.2 | -8.6 | -6.2 | -9 | -8.1 | -7.3 | -7.2 | -7.8 | -8.2 | -8.4 | -7.7 | -7.9 | -8 | -7.2 | -8.5 | -8.5 | -9.6 | -9.6 | -6.7 | -6.9 | -9.7 | -9.1 | -9.6 | -7.7 | -8.7 | -8.9 | -8.7 | -8.1 | -9 | -8.2 | -8 | -9.5 | -9.1 | -8 | -8.1 | -7.5 | 0.80935 |
QNOXYUNHIGOWNY-UHFFFAOYNA-N
|
N=1C=2C=C(OC)C(=CC2N=CC1C=3C=CC=CC3)OC
| -7.7 | -8.9 | -8.6 | -8.8 | -8.3 | -7.9 | -7.9 | -7 | -8.3 | -7.1 | -7.5 | -8.5 | -7.1 | -8.5 | -8.7 | -7.5 | -7.5 | -7.8 | -8 | -8.9 | -8.2 | -7.3 | -7.5 | -7.7 | -7.3 | -7.4 | -8.6 | -7.3 | -8.2 | -7.7 | -8.2 | -7.3 | -7.6 | -9.2 | -8.2 | -8.2 | -7.1 | -7.1 | -8.2 | -9.1 | -6.2 | -7.1 | -8.2 | -7.9 | -8.1 | -7.7 | -8.9 | -7.8 | -7.8 | -7.2 | -8.2 | -8.2 | -7.5 | -8.9 | -7.3 | -8.6 | -7.1 | -7.7 | 0.729163 |
UXGJAOIJSROTTN-FHGMOFAHNA-N
|
ClC1=CC=C(OC2=CC=C(C3=NC=4C(N3)=CC=C(C4)C(=O)N)C=C2)C=C1
| -9.9 | -10.8 | -9.7 | -10.7 | -11.3 | -9.5 | -9.5 | -8.1 | -8.9 | -8.4 | -8.9 | -10.5 | -8.1 | -10.6 | -9.4 | -8.9 | -10.1 | -9.5 | -9.8 | -11.3 | -7.9 | -8.9 | -8.9 | -9.6 | -6.6 | -9.1 | -9.3 | -8.8 | -10 | -8.7 | -8.9 | -8.9 | -9.7 | -11.2 | -8.1 | -9.4 | -9.2 | -8.9 | -9.7 | -9.9 | -8.5 | -8.2 | -10.4 | -9.6 | -10.1 | -9.1 | -11.6 | -10.8 | -10.6 | -8.9 | -10 | -9 | -8.1 | -9.6 | -8.6 | -11.3 | -8.7 | -10.1 | 0.547381 |
BZKPWHYZMXOIDC-WQDBGGICNA-N
|
C=1(S(=O)(=O)N)SC(NC(=O)C)=NN1
| -5.7 | -6.6 | -7.1 | -6.3 | -6.2 | -5.7 | -6.4 | -6.5 | -6.4 | -6.2 | -5.8 | -6 | -6.6 | -6.2 | -5.8 | -5.8 | -5.8 | -6.5 | -6.5 | -7.2 | -5.8 | -5.9 | -5.4 | -6.5 | -5.8 | -5.6 | -6.3 | -5.8 | -6.3 | -5.5 | -5.5 | -5.9 | -5.9 | -7.1 | -7.3 | -6 | -5.9 | -5.2 | -5.6 | -7.2 | -5.5 | -6.9 | -6.1 | -6.1 | -6.5 | -6.1 | -6.2 | -5.9 | -6.2 | -6 | -6.6 | -6.7 | -5.6 | -6.1 | -6.3 | -6.5 | -5.7 | -5.8 | 0.631859 |
IBCXZJCWDGCXQT-PKSOQXRJNA-N
|
C1(=C(NN=C1)C2=NC=CC=C2)C3=C4C(=NC=C3)C=CC=C4
| -9.1 | -9.1 | -8.7 | -8.6 | -9.4 | -9.1 | -8 | -7 | -9.7 | -8.6 | -9.1 | -7.6 | -7.8 | -9.3 | -6.9 | -8.4 | -8.7 | -7.8 | -9 | -10.2 | -9.1 | -7.6 | -7.8 | -8.7 | -7.8 | -9 | -9.5 | -9.4 | -9.1 | -9.4 | -9.2 | -8.2 | -9 | -7.8 | -9.9 | -9.7 | -8.4 | -8 | -9.8 | -10.8 | -6.9 | -7 | -9.2 | -9.4 | -8.8 | -8.5 | -8.7 | -8.9 | -8.8 | -7.9 | -8.7 | -9.3 | -8.4 | -9.1 | -8.6 | -9.3 | -8.1 | -6.4 | 0.605205 |
MKXKFYHWDHIYRV-YAQRNVERNA-N
|
C=1(C(=CC=C(NC(=O)C(C)C)C1)N(=O)=O)C(F)(F)F
| -7 | -8.1 | -8 | -7.6 | -7.7 | -7.3 | -8.6 | -6.6 | -7.9 | -7.6 | -7.1 | -8.2 | -7.3 | -8 | -7.9 | -7 | -7.6 | -7.2 | -8.2 | -8.3 | -8.3 | -7.4 | -7 | -7.2 | -7.6 | -7.3 | -8.1 | -7.7 | -7.8 | -7.2 | -7.6 | -7.4 | -7.9 | -8 | -8.4 | -7.1 | -6.8 | -6.7 | -7.5 | -9.4 | -6.2 | -7.5 | -7.6 | -7.8 | -8.1 | -6.8 | -7.9 | -7.9 | -7.6 | -6.7 | -8.2 | -7.8 | -7.4 | -7.7 | -7 | -8.5 | -7 | -7.7 | 0.680178 |
REQCZEXYDRLIBE-YAQRNVERNA-N
|
C(C1=CC=C(C=C1)N)(=O)NCCN(CC)CC
| -6.5 | -7.4 | -6.8 | -6.8 | -6.8 | -6.5 | -7.1 | -5.4 | -7 | -6.6 | -5.8 | -7.2 | -6.3 | -6.9 | -6.7 | -5.9 | -6.7 | -6.7 | -6.4 | -7.5 | -6.5 | -5.8 | -6.3 | -5.9 | -6.6 | -6.4 | -6.7 | -6.6 | -6.8 | -6.6 | -6.6 | -6.4 | -6.8 | -7.4 | -7 | -6.6 | -6.3 | -6 | -6.7 | -7.7 | -5.5 | -5.9 | -6.7 | -6.8 | -7.3 | -6.2 | -7.2 | -6.7 | -6.6 | -6.2 | -6.6 | -7 | -6 | -6.7 | -6.6 | -7 | -6.4 | -6.8 | 0.73154 |
QNUKRWAIZMBVCU-MEEIMAAPNA-N
|
N1C=NC=C1/C=C/2\C(=O)NC3=CC=C(OC)C=C23
| -7.6 | -8.7 | -7.8 | -8.7 | -8.3 | -7.4 | -7.3 | -6.2 | -7.8 | -7.3 | -7.3 | -7.7 | -6.8 | -8.1 | -8 | -7.3 | -7.2 | -6.8 | -7.8 | -8.5 | -7.5 | -6.8 | -7.4 | -7.8 | -7.8 | -7.5 | -8.6 | -7.1 | -8.3 | -6.8 | -7.8 | -7 | -7 | -8.8 | -8.7 | -7.9 | -7 | -7.2 | -8.3 | -9.6 | -6.1 | -7.5 | -7.5 | -7.7 | -8.2 | -7.6 | -8.6 | -7.3 | -7.4 | -7.1 | -8 | -8.3 | -7 | -8 | -7.2 | -8.3 | -6.9 | -7.1 | 0.789098 |
NGAGMBNBKCDCDJ-UHFFFAOYNA-N
|
O1C2=C(C(=O)C=C1N3CCNCC3)C=CC=C2C4=CC=CC=C4
| -8.5 | -8.5 | -8.1 | -9.3 | -8.7 | -8.3 | -5.3 | -8.2 | -10.2 | -8.9 | -9.6 | -7.3 | -7.6 | -11 | -7.2 | -9.1 | -8.7 | -8.1 | -9.3 | -10.7 | -8.5 | -7.9 | -8.9 | -9.4 | -6.2 | -9.8 | -9.9 | -7.5 | -7.9 | -8.9 | -9.8 | -8.5 | -8.8 | -8.3 | -9.7 | -8.5 | -8.5 | -8.7 | -10.7 | -11 | -7.9 | -7.1 | -9 | -9.2 | -9 | -8 | -8.8 | -8.1 | -9.3 | -7.5 | -9.1 | -10 | -7.7 | -10.1 | -8.5 | -7.3 | -8.2 | -6.5 | 0.790592 |
IIBYAHWJQTYFKB-NPQUBYNZNA-N
|
C1(=CC=C(C=C1)Cl)C(=O)NCCC=2C=CC(=CC2)OC(C)(C)C(O)=O
| -8.7 | -9.4 | -8.6 | -9.2 | -9.4 | -7.3 | -9.3 | -6.9 | -9 | -7.7 | -8 | -8.7 | -7.1 | -9.4 | -8.3 | -8 | -8.5 | -8.9 | -8.4 | -9.5 | -7.3 | -7.8 | -7.8 | -8.5 | -7.4 | -7.9 | -8.5 | -8 | -8.6 | -7.5 | -8.3 | -7.7 | -9.1 | -9.8 | -8.8 | -8.8 | -8.5 | -8 | -9.3 | -9.7 | -6.6 | -6.9 | -9 | -8.8 | -9.3 | -8.3 | -9.4 | -9.1 | -8.4 | -7.8 | -8.8 | -8.5 | -7.4 | -8.6 | -8.2 | -9.7 | -7.9 | -9.4 | 0.790287 |
TTWJBBZEZQICBI-HCKMINDGNA-N
|
C1(=C(C=C(C(=C1)Cl)N)OC)C(=O)NCCN(CC)CC
| -6.8 | -7.3 | -7.2 | -7.1 | -7.2 | -6.5 | -7.4 | -5.6 | -7.2 | -6.3 | -6.2 | -6.1 | -5.8 | -6.8 | -6.2 | -6.1 | -6.4 | -6.7 | -6.5 | -7.5 | -6.9 | -5.5 | -6.1 | -6.3 | -6.5 | -6.2 | -6.8 | -6.6 | -6.7 | -6.8 | -6.9 | -6.3 | -6.8 | -6.9 | -7 | -6.6 | -6.8 | -6.3 | -6.9 | -7.2 | -5.9 | -6.1 | -6.5 | -6.6 | -6.4 | -6.2 | -6.9 | -6.7 | -7.2 | -6.4 | -6.8 | -6.4 | -6 | -6.6 | -6.3 | -7.2 | -6.2 | -6.7 | 0.755813 |
HEMJJKBWTPKOJG-WYUMXYHSNA-N
|
C(C(CCCOC1=C(C=CC(=C1)C)C)(C)C)(=O)O
| -7.6 | -8.5 | -7.9 | -7.9 | -7.9 | -6.8 | -8 | -5.9 | -8.1 | -7.2 | -7 | -7.7 | -6.1 | -7.8 | -7.6 | -6.5 | -6.9 | -7.4 | -7.1 | -8 | -6.7 | -6.6 | -6.6 | -6.8 | -7.4 | -6.8 | -8.1 | -7.2 | -7 | -6.4 | -7.1 | -6 | -7.4 | -7.6 | -7.8 | -7.2 | -7.1 | -6.7 | -7.8 | -8.4 | -5.8 | -6.3 | -6.9 | -7.5 | -7.1 | -7.4 | -7.5 | -7.1 | -7.4 | -7 | -7.3 | -7.3 | -7 | -7.5 | -6.2 | -8.2 | -6.3 | -7.4 | 0.784956 |
ZKZXNDJNWUTGDK-NSCUHMNNNA-N
|
BrC1=CC=C(/C=C/CNCCNS(=O)(=O)C=2C=3C(C=CC2)=CN=CC3)C=C1
| -8.9 | -9.2 | -8.4 | -9.6 | -9.1 | -8.4 | -8.2 | -7.5 | -8.6 | -5.7 | -7.7 | -8.2 | -7.4 | -9 | -8.3 | -7.8 | -7.4 | -8.8 | -9.5 | -9.2 | -7.1 | -7.6 | -7.9 | -9.2 | -7.8 | -8.2 | -8.4 | -8.6 | -9.2 | -7.7 | -8.6 | -7.5 | -9.1 | -9 | -8.9 | -8.9 | -8.5 | -8.2 | -8.5 | -11 | -5.7 | -7.9 | -8.2 | -7.9 | -9 | -8 | -9.4 | -7.6 | -7.7 | -8.2 | -7.5 | -8.4 | -7.2 | -8.7 | -8 | -9.3 | -6.9 | -9.3 | 0.519347 |
KKTZALUTXUZPSN-UHFFFAOYNA-N
|
C=1(OC=2C3=C(C=CC=C3)C=CC2C(C1)=O)N4CCOCC4
| -8.8 | -9.1 | -8.1 | -9.4 | -8.3 | -8.9 | -6.8 | -7.2 | -9.3 | -8.4 | -8.5 | -7.2 | -7.1 | -10.6 | -9 | -8.7 | -8.5 | -8 | -9.5 | -10.6 | -8.4 | -8.1 | -8.8 | -8.7 | -8.2 | -9.2 | -9.8 | -7.7 | -10.4 | -8.1 | -10 | -8.6 | -8.9 | -8.4 | -9.1 | -8.8 | -8.2 | -8.8 | -10.3 | -12 | -7.3 | -8 | -9.1 | -8.8 | -9.1 | -8 | -8.5 | -8.3 | -9 | -8.2 | -8.9 | -9.8 | -8.1 | -9.8 | -8.5 | -8.3 | -8.1 | -7.5 | 0.643252 |
VCKUSRYTPJJLNI-HPHMPNDVNA-N
|
C=1(N=C(N)C=2C(N1)=CC(=C(OC)C2)OC)N3CCN(C(C4OCCC4)=O)CC3
| -7.9 | -8.7 | -8.6 | -9.2 | -9.4 | -8.3 | -1.3 | -7.4 | -7.9 | -7.6 | -8.1 | -8.1 | -7.4 | -6.8 | -7.3 | -8.2 | -8.8 | -7.7 | -8.6 | -9.4 | -5.8 | -7.5 | -7.9 | -8.6 | -5.4 | -8.3 | -9.2 | -6.5 | -8.1 | -7.5 | -8.1 | -8 | -7 | -8.6 | -7.3 | -7 | -7.8 | -8 | -8.9 | -7.2 | -6.6 | -6.9 | -8.3 | -8.9 | -9.4 | -9.1 | -8.4 | -8 | -8.8 | -7.6 | -8.4 | -7.9 | -6.9 | -8.8 | -8.1 | -8.3 | -8 | -7.6 | 0.830623 |
LWRBVKNFOYUCNP-UHFFFAOYNA-N
|
S(C=1C=CC(C(=O)C(N2CCOCC2)(C)C)=CC1)C
| -6.4 | -8.5 | -7.2 | -6.9 | -7.5 | -6.6 | -6.7 | -5.8 | -7.1 | -6.7 | -6.5 | -7.7 | -6 | -7.2 | -6.7 | -6.3 | -6.6 | -7 | -7.3 | -8 | -7.2 | -6.5 | -6.4 | -6.6 | -6.8 | -6.7 | -7.4 | -6.9 | -7.2 | -6.6 | -7.7 | -7 | -7 | -7.3 | -8 | -7.1 | -6.2 | -6.5 | -7.4 | -8.6 | -5.4 | -6.1 | -6.9 | -7.3 | -7.8 | -6.6 | -7.8 | -6.5 | -6.4 | -6.7 | -7.2 | -6.7 | -7 | -7.2 | -6.9 | -7.6 | -6.2 | -6.8 | 0.625897 |
BHWCZLOXTLWZAQ-UHFFFAOYNA-N
|
C1(=C(OC(=N1)C)C=2C=CN=CC2)C=3C=CC=CC3
| -8.6 | -7.3 | -7.8 | -8.1 | -7.9 | -7.8 | -7.8 | -6.6 | -9.1 | -8.1 | -7.8 | -6.7 | -7 | -8.7 | -6.9 | -6.9 | -7.4 | -7.8 | -7.9 | -9 | -7.9 | -6.6 | -7.7 | -7.7 | -5.4 | -7.7 | -9 | -8.2 | -8 | -7.7 | -8 | -7.1 | -7 | -7.7 | -8.9 | -7.8 | -7.5 | -7.4 | -8.6 | -10 | -6.1 | -6.7 | -7.8 | -8.5 | -8.4 | -7.4 | -7.5 | -6.6 | -7.6 | -7.3 | -7.7 | -8.4 | -7.8 | -8.1 | -7.5 | -8 | -7 | -5.9 | 0.680414 |
LDMWSLGGVTVJPG-GPQMBLKYNA-N
|
N1=NC(C2=CC=CC=C2)=CC(=C1NCCN3CCOCC3)C
| -8.4 | -9.3 | -8.2 | -9.7 | -9.4 | -8.2 | -9 | -7.7 | -8.4 | -7.5 | -8.1 | -8.8 | -7.1 | -8.9 | -8.7 | -7.7 | -8.1 | -8.7 | -9 | -10.3 | -8.9 | -7.6 | -8.3 | -8.2 | -6.2 | -8.2 | -9 | -7.2 | -9.2 | -8.4 | -8.6 | -7.7 | -8.5 | -8.8 | -8.2 | -8.6 | -8.6 | -7.7 | -9 | -9 | -7.2 | -7.6 | -8.5 | -8.5 | -9.2 | -8.3 | -9.2 | -8.6 | -9.3 | -8.5 | -8.9 | -8.3 | -8.4 | -8.8 | -7.6 | -10 | -8.3 | -9.2 | 0.916821 |
MTCUAOILFDZKCO-UHFFFAOYNA-N
|
[N+](CCCCCCCCCC[N+](C)(C)C)(C)(C)C
| -5.4 | -6 | -5.8 | -6.2 | -6 | -5 | -6.2 | -4.6 | -5.7 | -4.9 | -5.2 | -5.7 | -4.3 | -5.9 | -4.8 | -4.9 | -5 | -5 | -5 | -5.8 | -5.6 | -4.8 | -4.9 | -5.5 | -5.7 | -5.2 | -5.3 | -5.1 | -5.8 | -4.5 | -5.2 | -5.1 | -5.3 | -6 | -5.7 | -5.4 | -5.2 | -4.7 | -5.4 | -6.4 | -4.6 | -4.2 | -5.9 | -5.1 | -5.9 | -4.6 | -5.6 | -5.7 | -5.5 | -5.1 | -5.4 | -5.4 | -4.8 | -5.9 | -4.9 | -6.4 | -4.7 | -5.9 | 0.392838 |
NNYBQONXHNTVIJ-LILDFLRNNA-N
|
C1=CC=C2C(NC=3C(OCCC23)(CC)CC(=O)O)=C1CC
| -7.4 | -8.2 | -6.9 | -7.5 | -8.4 | -8.1 | -5.3 | -6.7 | -8.9 | -7.5 | -7.9 | -7 | -6.3 | -8.5 | -7.2 | -8 | -7.3 | -6.4 | -8.4 | -9.4 | -7.9 | -6.1 | -7.9 | -8.1 | -7.4 | -8 | -8.6 | -7.8 | -8 | -7.3 | -8.3 | -7.3 | -7.7 | -7 | -8.2 | -8.4 | -7 | -7.9 | -9.3 | -10.6 | -6.1 | -6.6 | -8.2 | -8 | -9 | -8 | -7.6 | -7 | -7.4 | -7.4 | -8.4 | -8.3 | -7.6 | -9 | -7.4 | -8.2 | -7.2 | -6.2 | 0.905784 |
DWHVZCLBMTZRQM-HNHMDCDKNA-N
|
N=1C2=C(N=C3C=CC=CC13)C(=NN2)N
| -6.6 | -7.9 | -7.7 | -8.1 | -7.5 | -7.3 | -8.2 | -6.4 | -7.6 | -8.3 | -7.3 | -7.1 | -7.3 | -7.6 | -8 | -6.8 | -7.1 | -8.3 | -7.8 | -8.4 | -7.5 | -7.3 | -7.1 | -7.3 | -7.3 | -7.1 | -7.9 | -7.7 | -7 | -6.9 | -7.3 | -6.5 | -7.2 | -8.6 | -7.7 | -7.3 | -7.6 | -7.1 | -7.3 | -8.5 | -6.2 | -7.1 | -7.3 | -7.1 | -7.7 | -7 | -7.9 | -7 | -6.8 | -7.7 | -7.6 | -7.5 | -6.6 | -7.5 | -6.5 | -7.3 | -6.9 | -6.8 | 0.548933 |
NPUKDXXFDDZOKR-UHFFFAOYNA-N
|
N1=CN(C(C)C2=CC=CC=C2)C(C(OCC)=O)=C1
| -7.3 | -7.7 | -6.7 | -7.1 | -6.7 | -6.7 | -7.2 | -6.3 | -7.7 | -7.1 | -6.8 | -6.9 | -6.1 | -6.6 | -5.7 | -6.5 | -7.1 | -6.6 | -6.8 | -7.2 | -7.1 | -5.5 | -6.5 | -6.9 | -6.9 | -6.5 | -7 | -7 | -6.8 | -6.5 | -7.1 | -6.7 | -7.3 | -7.3 | -7.2 | -7.3 | -6.5 | -6.2 | -7.5 | -8.4 | -5.6 | -7 | -6.8 | -7.3 | -7.3 | -6.9 | -7.2 | -7 | -7.4 | -6.2 | -7.1 | -7 | -6.5 | -7.1 | -6.7 | -7.8 | -6.3 | -8 | 0.77655 |
ATGUVEKSASEFFO-UHFFFAOYNA-N
|
N(C=1C=CC(N)=CC1)C=2C=CC=CC2
| -7.4 | -7.9 | -7.4 | -7.5 | -7.6 | -6.7 | -7.5 | -6 | -8 | -7 | -6.9 | -8 | -5.8 | -7.8 | -7.6 | -6.2 | -6.8 | -7.4 | -7.2 | -7.6 | -7.1 | -7.2 | -6.7 | -6.5 | -7 | -6.9 | -7.4 | -6.9 | -6.8 | -6.4 | -6.8 | -6.6 | -7.4 | -7.8 | -7.5 | -6.9 | -7.4 | -6.4 | -7.7 | -8.7 | -5.7 | -6 | -7 | -7.2 | -7.1 | -6.9 | -7.5 | -6.8 | -7.4 | -6.7 | -7.2 | -7.3 | -7.3 | -7.3 | -6.8 | -7.7 | -6.6 | -7.7 | 0.703916 |
RYYVLZVUVIJVGH-UHFFFAOYNA-N
|
C12=C(C(=O)N(C(N1C)=O)C)N(C)C=N2
| -5.7 | -6.1 | -5.8 | -6.6 | -6.6 | -6.2 | -7.1 | -5.5 | -6 | -7 | -5.8 | -5.3 | -6.2 | -5.8 | -5.4 | -5.6 | -5.6 | -6.5 | -6.5 | -6.1 | -5.8 | -5 | -5.7 | -6.2 | -6.2 | -5.9 | -6.2 | -5.8 | -5.8 | -5.8 | -6.2 | -5.2 | -5.3 | -6 | -6.5 | -6.2 | -5.9 | -5.7 | -5.8 | -6.9 | -5.1 | -5.6 | -5.8 | -5.6 | -5.9 | -5.2 | -5.6 | -6.4 | -5.6 | -5.6 | -6.1 | -6.3 | -5.3 | -6 | -5.4 | -6 | -5.3 | -5.1 | 0.538463 |
OAVGBZOFDPFGPJ-PKRZOPRNNA-N
|
C1(=C(C2=CNC3=C2C=CC=C3)C(=O)NC1=O)C4=NC(N5CCN(CC5)C)=NC=6C4=CC=CC6
| -9.6 | -9.2 | -7.9 | -10.6 | -9.4 | -9.3 | -6.7 | -9.3 | -9.7 | -7.6 | -7.9 | -9.4 | -8.6 | -10.8 | -9 | -7.2 | -10.8 | -9.3 | -11.4 | -11.7 | -7 | -7.5 | -10 | -12.6 | -6.9 | -8 | -9.3 | -8.2 | -8.6 | -7.7 | -6.9 | -9.3 | -8 | -8.9 | -8.4 | -7.8 | -8.9 | -10.5 | -8.2 | -10.3 | -8.4 | -8.3 | -10 | -12 | -8.6 | -9.4 | -9.1 | -9.3 | -10.4 | -9.9 | -9.7 | -7.9 | -7.6 | -10.3 | -10.3 | -6.2 | -10.6 | -8.3 | 0.4774 |
CQXADFVORZEARL-XWKXFZRBNA-N
|
C1(C(C2CC2)NC=3OCCN3)CC1
| -6.4 | -6.4 | -6.3 | -6.1 | -5.9 | -5.4 | -6.5 | -5.6 | -6.4 | -6.3 | -5.6 | -6.3 | -4.7 | -6.8 | -5.5 | -5.5 | -5.7 | -6.3 | -5.8 | -6.5 | -5.9 | -4.7 | -5.5 | -5.7 | -6 | -6.3 | -6 | -6 | -6.3 | -5.5 | -5.8 | -5.3 | -6.7 | -6.3 | -6.6 | -6 | -5.9 | -5.5 | -6.2 | -6.6 | -4.5 | -5.6 | -5.9 | -6 | -6.2 | -5.3 | -5.9 | -5.9 | -6.2 | -5.2 | -5.9 | -6.3 | -5.3 | -6 | -5.5 | -6.7 | -5.3 | -7 | 0.70654 |
HMHYYORQMMTNEA-BNHZJTPYNA-N
|
[C@]12([C@@](C(O)C=O)(CC[C@H]1[C@@H]3CC=C4[C@@]([C@H]3C(C2)=O)(CCC(=O)C4)C)O)C
| -8.3 | -10.2 | -8 | -9.1 | -8.9 | -9.4 | -6.2 | -7.5 | -9.2 | -7.6 | -7.5 | -7.4 | -7.6 | -7.5 | -6.9 | -8.7 | -9.5 | -7.4 | -9.8 | -10.8 | -7.2 | -6.4 | -8.7 | -9 | -8.1 | -9.2 | -8.6 | -6.7 | -10 | -7.8 | -9.6 | -8.6 | -7.9 | -7.5 | -7.5 | -6.6 | -7.2 | -8.1 | -9.6 | -8.9 | -6.8 | -7.5 | -8.7 | -9.1 | -10.5 | -8.4 | -7.7 | -9.1 | -8.6 | -7.8 | -9.2 | -7.2 | -7.7 | -9.2 | -8.5 | -9.4 | -7.2 | -7 | 0.580351 |
DXVSCJIPZYEWBG-CSKMVECVNA-N
|
C=1C=C(OC1C=2C=C3C(=CC2)N=CN=C3NC4=CC=C(C(=C4)Cl)OCC5=CC(=CC=C5)F)CNCC=S(O)(O)=C
| -11.2 | -10.2 | -9.3 | -10.8 | -11.7 | -9.8 | -6.1 | -9.2 | -10.6 | -9 | -9.6 | -10.2 | -9 | -9.8 | -9.7 | -9.7 | -10.8 | -10.4 | -9.4 | -10.8 | -7.6 | -8.3 | -9.5 | -10.8 | -7.6 | -10.1 | -9.4 | -9.8 | -8.5 | -9.9 | -9.3 | -8.4 | -10.1 | -11.3 | -9 | -10.6 | -10.1 | -9.5 | -10.4 | -10.8 | -8.4 | -9.2 | -10.9 | -11.4 | -9.8 | -9.9 | -11.7 | -9.7 | -11 | -9.8 | -10.5 | -9.7 | -9.1 | -9.8 | -9.5 | -8.6 | -9.2 | -9.5 | 0.10236 |
FUBVWMNBEHXPSU-MPIMZMORNA-N
|
N1(C=2C(=CC=C(NC(=O)OCC)C2)SC3=C1C=CC=C3)C(CCN4CCOCC4)=O
| -9.1 | -8.4 | -8.3 | -9.4 | -9 | -7.8 | -5.5 | -8 | -8.4 | -6.5 | -7.9 | -7.3 | -7.1 | -8.7 | -8 | -8.1 | -9.1 | -8 | -9.7 | -10.5 | -6 | -8.4 | -8.6 | -8.7 | -6 | -8.2 | -9 | -7.1 | -8.6 | -8.6 | -8.1 | -8 | -7.9 | -8.6 | -7.5 | -8.7 | -8.8 | -7.7 | -8 | -9.6 | -7.6 | -7.5 | -10 | -9 | -9.1 | -7.9 | -9 | -8.2 | -9.2 | -8.7 | -9 | -8.2 | -8.1 | -8.5 | -8.5 | -7.4 | -8.2 | -7.3 | 0.774511 |
JDSJDASOXWCHPN-UHFFFAOYNA-N
|
S1N(C(N(C1=O)CC=2C=CC=CC2)=O)C
| -7.6 | -7.7 | -7.1 | -6.7 | -7 | -6.6 | -5.7 | -5.8 | -7.3 | -6.8 | -6.9 | -5.9 | -6.2 | -6.8 | -6 | -6.1 | -6.7 | -6.7 | -7.1 | -7.1 | -6.6 | -6.6 | -6.4 | -6.5 | -6.8 | -6.5 | -6.7 | -6.6 | -6.7 | -6.6 | -6.8 | -6.2 | -7 | -6.7 | -7.3 | -6.8 | -6.7 | -6.8 | -7.1 | -8.1 | -5.3 | -6.2 | -6.6 | -7 | -6.9 | -6.7 | -7 | -6.4 | -7 | -6.6 | -6.8 | -6.8 | -6.3 | -7 | -6 | -7.6 | -6.2 | -7.3 | 0.748781 |
UCTWMZQNUQWSLP-VIFPVBQENA-N
|
OC1=C(O)C=CC(=C1)[C@@H](O)CNC
| -5.6 | -6.1 | -6.5 | -6.4 | -6.4 | -5.8 | -6.5 | -5.3 | -6.5 | -6.3 | -5.8 | -6.2 | -6 | -6 | -6.7 | -5.4 | -5.8 | -6.9 | -6.5 | -6.6 | -6 | -5.7 | -5.8 | -6.2 | -5.8 | -6.2 | -6.4 | -6.1 | -6.1 | -5.7 | -5.9 | -5.4 | -6.2 | -6.8 | -6.1 | -5.9 | -6 | -5.5 | -5.9 | -6.8 | -5.4 | -5.9 | -5.8 | -5.8 | -6.2 | -5.7 | -6.7 | -6.2 | -6.5 | -6.6 | -6.5 | -6.4 | -5.4 | -6.2 | -5.5 | -6.6 | -6 | -6.3 | 0.510157 |
FNYLWPVRPXGIIP-VLYIBAHHNA-N
|
C1(=NC(=NC=2C1=NC(=C(N2)N)C3=CC=CC=C3)N)N
| -7.3 | -9.8 | -8.1 | -9.5 | -8.4 | -8.6 | -8.6 | -7.1 | -8.5 | -8.2 | -7.9 | -7.7 | -7.4 | -8 | -9.2 | -7.7 | -7.6 | -7.9 | -8.3 | -9.6 | -8.6 | -8.2 | -7.8 | -8.5 | -8.5 | -8.3 | -9 | -8.4 | -8.8 | -7.3 | -8.6 | -7.5 | -8.4 | -8.9 | -9.2 | -8.5 | -7.5 | -7.3 | -8.5 | -9.7 | -7 | -7.1 | -8.1 | -8.5 | -8.7 | -7.8 | -9.1 | -7.5 | -8 | -9.3 | -8.6 | -8.6 | -8 | -9.1 | -7.8 | -9.1 | -8.5 | -8 | 0.585179 |
QZVCTJOXCFMACW-UHFFFAOYNA-N
|
ClCCN(C(COC1=CC=CC=C1)C)CC2=CC=CC=C2
| -8.1 | -8 | -7.5 | -7.8 | -6.7 | -7.2 | -8.1 | -5.1 | -7.3 | -6.9 | -7 | -7.1 | -5.3 | -7 | -6.6 | -6.6 | -6.2 | -7.2 | -7.2 | -7.9 | -7.6 | -6.2 | -5.9 | -7.2 | -7.1 | -7 | -7.6 | -6.9 | -6.8 | -7.1 | -7.1 | -6 | -7.7 | -7.5 | -8.2 | -7.3 | -7.7 | -6.7 | -7.6 | -8.6 | -5.6 | -6.5 | -7.2 | -8.3 | -6.9 | -7.2 | -7.6 | -7.5 | -7.1 | -7.1 | -6.5 | -6.8 | -6.1 | -7.4 | -6.4 | -8.6 | -6.7 | -7.6 | 0.677883 |
NNWIEUQNCIKZDJ-UHFFFAOYNA-N
|
C1(N(N(C(C1CC=S(C2=CC=CC=C2)O)=O)C3=CC=CC=C3)C4=CC=CC=C4)=O
| -8.6 | -8.1 | -9.5 | -9.4 | -10.3 | -8.3 | -6.1 | -8.5 | -10.1 | -9.2 | -8.1 | -8.6 | -7.7 | -9.2 | -8.6 | -8.7 | -9.4 | -8.7 | -9.8 | -10.3 | -7.1 | -7.1 | -9.5 | -9.7 | -6.4 | -8.5 | -8.4 | -8.9 | -9 | -8.3 | -8.8 | -8.3 | -7.5 | -9.1 | -8.7 | -8.9 | -8.2 | -8.5 | -9.6 | -9.4 | -7.4 | -7.5 | -10.5 | -10.1 | -9.7 | -10.1 | -8.6 | -9 | -10.1 | -8.6 | -10 | -8.6 | -8.4 | -8.8 | -8.4 | -9.2 | -8.1 | -7.7 | 0.499731 |
YHXISWVBGDMDLQ-YAQRNVERNA-N
|
C1=CC(=CC=C1Cl)C(NCCN2CCOCC2)=O
| -6.9 | -8.1 | -7.9 | -8.1 | -7.8 | -6.9 | -8 | -6.2 | -7.5 | -6.9 | -6.9 | -7.9 | -5.9 | -8.2 | -7.4 | -6.7 | -7.4 | -7.6 | -7.6 | -8.1 | -7.2 | -7.1 | -6.9 | -6.9 | -7.3 | -6.8 | -7.3 | -6.6 | -7.7 | -7 | -7.5 | -6.8 | -7.4 | -8.3 | -7.8 | -7.2 | -7 | -6.7 | -7.3 | -8.8 | -5.6 | -6.9 | -7.1 | -7.3 | -7.4 | -7 | -7.6 | -7.2 | -7.9 | -7.3 | -7.4 | -7 | -7.1 | -7.6 | -6.6 | -8.3 | -6.7 | -7.7 | 0.897631 |
NNJVILVZKWQKPM-YAQRNVERNA-N
|
C=1(NC(=O)CN(CC)CC)C(=CC=CC1C)C
| -6.4 | -7.7 | -6.5 | -7.7 | -6.9 | -6.9 | -6.7 | -5.4 | -7.2 | -7.1 | -6.5 | -7.2 | -5.5 | -6.8 | -6.2 | -6.3 | -6.1 | -6.9 | -6.6 | -7.1 | -7.1 | -5.1 | -6.4 | -6.6 | -6.9 | -6.6 | -7.3 | -7.1 | -6.6 | -6.3 | -6.6 | -6.3 | -7.2 | -5.8 | -7.4 | -6.6 | -6.5 | -6 | -7.3 | -8.5 | -5.5 | -5.8 | -6.8 | -6.9 | -7.1 | -6 | -6.5 | -6.7 | -6.5 | -5.4 | -6.4 | -6.8 | -6.2 | -7.2 | -6.2 | -7.2 | -6.4 | -6.8 | 0.848967 |
PHLBKPHSAVXXEF-UHFFFAOYNA-N
|
ClC=1C=C(N2CCN(CC2)CCCN3N=C4N(C3=O)C=CC=C4)C=CC1
| -9.3 | -9.6 | -8.9 | -9.8 | -9.8 | -8.5 | -9.2 | -7.2 | -9.2 | -7.9 | -8.1 | -8.9 | -7.8 | -9.1 | -8.9 | -8.2 | -9.1 | -7.7 | -8.4 | -10.1 | -8.6 | -7.6 | -8.5 | -9.2 | -8 | -8.5 | -8.8 | -8.3 | -9.4 | -8 | -8.5 | -7.8 | -8.9 | -9.6 | -7.9 | -9 | -9.3 | -8.1 | -8.9 | -10.2 | -7.4 | -7.8 | -9.4 | -8.9 | -9.4 | -8.6 | -9.8 | -9.3 | -9.5 | -9.3 | -8.1 | -8.1 | -8.6 | -8.9 | -7.6 | -10.4 | -9 | -9.3 | 0.690401 |
OSUCQKNXQBPLDG-UHFFFAOYNA-N
|
C1(C(=O)OC)=C(N=C(C)C(C1C2=C(C=CC=C2)N(=O)=O)C(OC)=O)C
| -7.8 | -7.4 | -5.5 | -6.4 | -7 | -6.7 | -4.8 | -6.6 | -8.2 | -6.3 | -5.6 | -7.3 | -6.4 | -6.6 | -5.6 | -5.4 | -6.9 | -6.9 | -7.8 | -7.4 | -6.4 | -6 | -6.6 | -7.3 | -5.2 | -5.8 | -6.3 | -6.2 | -7.5 | -7.3 | -6 | -6.6 | -7.1 | -5.9 | -5.9 | -7 | -6.5 | -6.5 | -6.2 | -8.2 | -6.3 | -6.2 | -7.5 | -7.7 | -6.4 | -7.2 | -7.3 | -7.3 | -6.5 | -6.2 | -7.5 | -5.6 | -6.6 | -7.1 | -7 | -5.1 | -7 | -6.1 | 0.470388 |
FTALBRSUTCGOEG-GAJRPKRDNA-N
|
C=1C=C2N=C(SC2=CC1OC(F)(F)F)N
| -7.2 | -8.1 | -7.3 | -7.1 | -7.2 | -6.8 | -8 | -6.2 | -7.7 | -6.9 | -7 | -7.6 | -6.2 | -7.2 | -7.3 | -6.9 | -6.5 | -7.1 | -7.3 | -7.2 | -6.8 | -6.1 | -6.9 | -6.9 | -6.9 | -7.1 | -7.5 | -7.2 | -6.9 | -6.2 | -6.8 | -6.1 | -7.5 | -7.8 | -7.1 | -7.1 | -6.9 | -6.8 | -6.9 | -8.3 | -5.5 | -6.4 | -6.9 | -6.7 | -7.3 | -6.7 | -7.7 | -7.3 | -7.3 | -6.7 | -7 | -7 | -6.3 | -7.1 | -6.4 | -7.4 | -6 | -7 | 0.824829 |
YHKSBKQXCWHTQL-UHFFFAOYNA-N
|
O1CCN(CC1)C=2C=C(O)C(=CC2)C(=O)C
| -6.6 | -7.8 | -7.4 | -7.3 | -7.3 | -7 | -7.1 | -5.8 | -7.1 | -6.7 | -6.8 | -8 | -6.2 | -7.3 | -7.3 | -7.2 | -6.3 | -6.7 | -7.5 | -7.5 | -7.2 | -7 | -6.4 | -6.8 | -7.1 | -6.9 | -7.9 | -7 | -7.4 | -6.3 | -7 | -6.6 | -7 | -8.4 | -7.8 | -6.9 | -7.2 | -6.3 | -7.5 | -8.4 | -5.6 | -7 | -7.2 | -6.9 | -7.2 | -6.9 | -7.6 | -6.9 | -6.9 | -7.3 | -7.3 | -7 | -6.9 | -7.2 | -6.6 | -7.4 | -6.2 | -7.7 | 0.767474 |
PLVBQEFRONZLHO-UHFFFAOYNA-N
|
N1(N=C(C=C1O)C)C=2C=CC=CC2
| -7.1 | -7.5 | -6.7 | -6.8 | -7.3 | -6.4 | -7.3 | -5 | -7.1 | -6.6 | -7 | -7.1 | -5.7 | -7.1 | -7.6 | -6 | -6.8 | -7 | -7.1 | -7 | -6.8 | -6 | -6.2 | -6.7 | -7 | -6.5 | -7.6 | -7 | -6.9 | -6.2 | -6.8 | -6.3 | -7.1 | -7.9 | -7.2 | -6.7 | -6.7 | -6.3 | -7 | -8.1 | -5.4 | -6.2 | -6.6 | -6.8 | -6.8 | -6.6 | -7.5 | -6.7 | -6.9 | -6.7 | -6.7 | -6.8 | -6.1 | -7.3 | -6.2 | -7.5 | -5.9 | -7 | 0.716437 |
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