mol
stringlengths 19
139
| CID
stringlengths 6
9
| Class
int64 0
1
| Model
stringclasses 3
values | pIC50
float64 2.54
9.52
| MW
float64 138
933
| AlogP
float64 -4.36
7.53
| HBA
int64 0
9
| HBD
int64 0
9
| RB
int64 0
31
| HeavyAtomCount
int64 10
66
| ChiralCenterCount
int64 0
6
| ChiralCenterCountAllPossible
int64 0
9
| RingCount
int64 0
6
| PSA
float64 36.9
386
| Estate
float64 23.3
202
| MR
float64 39.2
231
| Polar
float64 19.7
104
| sLi_Key
int64 0
0
| ssBe_Key
int64 0
0
| ssssBem_Key
int64 0
0
| sBH2_Key
int64 0
0
| ssBH_Key
int64 0
0
| sssB_Key
int64 0
0
| ssssBm_Key
int64 0
0
| sCH3_Key
int64 0
1
| dCH2_Key
int64 0
1
| ssCH2_Key
int64 0
1
| tCH_Key
int64 0
1
| dsCH_Key
int64 0
1
| aaCH_Key
int64 0
1
| sssCH_Key
int64 0
1
| ddC_Key
int64 0
0
| tsC_Key
int64 0
1
| dssC_Key
int64 0
1
| aasC_Key
int64 0
1
| aaaC_Key
int64 0
1
| ssssC_Key
int64 0
1
| sNH3_Key
int64 0
1
| sNH2_Key
int64 0
1
| ssNH2_Key
int64 0
1
| dNH_Key
int64 0
1
| ssNH_Key
int64 0
1
| aaNH_Key
int64 0
1
| tN_Key
int64 0
1
| sssNH_Key
int64 0
1
| dsN_Key
int64 0
1
| aaN_Key
int64 0
1
| sssN_Key
int64 0
1
| ddsN_Key
int64 0
0
| aasN_Key
int64 0
1
| ssssN_Key
int64 0
0
| daaN_Key
int64 0
0
| sOH_Key
int64 0
1
| dO_Key
int64 0
1
| ssO_Key
int64 0
1
| aaO_Key
int64 0
1
| aOm_Key
int64 0
1
| sOm_Key
int64 0
1
| sF_Key
int64 0
1
| sSiH3_Key
int64 0
0
| ssSiH2_Key
int64 0
0
| sssSiH_Key
int64 0
0
| ssssSi_Key
int64 0
0
| sPH2_Key
int64 0
0
| ssPH_Key
int64 0
0
| sssP_Key
int64 0
0
| dsssP_Key
int64 0
0
| ddsP_Key
int64 0
0
| sssssP_Key
int64 0
0
| sSH_Key
int64 0
0
| dS_Key
int64 0
0
| ssS_Key
int64 0
1
| aaS_Key
int64 0
1
| dssS_Key
int64 0
1
| ddssS_Key
int64 0
1
| ssssssS_Key
int64 0
0
| Sm_Key
int64 0
0
| sCl_Key
int64 0
1
| sGeH3_Key
int64 0
0
| ssGeH2_Key
int64 0
0
| sssGeH_Key
int64 0
0
| ssssGe_Key
int64 0
0
| sAsH2_Key
int64 0
0
| ssAsH_Key
int64 0
0
| sssAs_Key
int64 0
0
| dsssAs_Key
int64 0
0
| ddsAs_Key
int64 0
0
| sssssAs_Key
int64 0
0
| sSeH_Key
int64 0
0
| dSe_Key
int64 0
0
| ssSe_Key
int64 0
0
| aaSe_Key
int64 0
0
| dssSe_Key
int64 0
0
| ssssssSe_Key
int64 0
0
| ddssSe_Key
int64 0
0
| sBr_Key
int64 0
1
| sSnH3_Key
int64 0
0
| ssSnH2_Key
int64 0
0
| sssSnH_Key
int64 0
0
| ssssSn_Key
int64 0
0
| sI_Key
int64 0
1
| sPbH3_Key
int64 0
0
| ssPbH2_Key
int64 0
0
| sssPbH_Key
int64 0
0
| ssssPb_Key
int64 0
0
| sLi_Cnt
int64 0
0
| ssBe_Cnt
int64 0
0
| ssssBem_Cnt
int64 0
0
| sBH2_Cnt
int64 0
0
| ssBH_Cnt
int64 0
0
| sssB_Cnt
int64 0
0
| ssssBm_Cnt
int64 0
0
| sCH3_Cnt
int64 0
10
| dCH2_Cnt
int64 0
1
| ssCH2_Cnt
int64 0
17
| tCH_Cnt
int64 0
1
| dsCH_Cnt
int64 0
4
| aaCH_Cnt
int64 0
18
| sssCH_Cnt
int64 0
12
| ddC_Cnt
int64 0
0
| tsC_Cnt
int64 0
2
| dssC_Cnt
int64 0
10
| aasC_Cnt
int64 0
10
| aaaC_Cnt
int64 0
2
| ssssC_Cnt
int64 0
3
| sNH3_Cnt
int64 0
1
| sNH2_Cnt
int64 0
2
| ssNH2_Cnt
int64 0
2
| dNH_Cnt
int64 0
1
| ssNH_Cnt
int64 0
6
| aaNH_Cnt
int64 0
2
| tN_Cnt
int64 0
2
| sssNH_Cnt
int64 0
1
| dsN_Cnt
int64 0
2
| aaN_Cnt
int64 0
3
| sssN_Cnt
int64 0
2
| ddsN_Cnt
int64 0
0
| aasN_Cnt
int64 0
1
| ssssN_Cnt
int64 0
0
| daaN_Cnt
int64 0
0
| sOH_Cnt
int64 0
3
| dO_Cnt
int64 0
7
| ssO_Cnt
int64 0
4
| aaO_Cnt
int64 0
1
| aOm_Cnt
int64 0
4
| sOm_Cnt
int64 0
4
| sF_Cnt
int64 0
10
| sSiH3_Cnt
int64 0
0
| ssSiH2_Cnt
int64 0
0
| sssSiH_Cnt
int64 0
0
| ssssSi_Cnt
int64 0
0
| sPH2_Cnt
int64 0
0
| ssPH_Cnt
int64 0
0
| sssP_Cnt
int64 0
0
| dsssP_Cnt
int64 0
0
| ddsP_Cnt
int64 0
0
| sssssP_Cnt
int64 0
0
| sSH_Cnt
int64 0
0
| dS_Cnt
int64 0
0
| ssS_Cnt
int64 0
1
| aaS_Cnt
int64 0
1
| dssS_Cnt
int64 0
1
| ddssS_Cnt
int64 0
2
| ssssssS_Cnt
int64 0
0
| Sm_Cnt
int64 0
0
| sCl_Cnt
int64 0
2
| sGeH3_Cnt
int64 0
0
| ssGeH2_Cnt
int64 0
0
| sssGeH_Cnt
int64 0
0
| ssssGe_Cnt
int64 0
0
| sAsH2_Cnt
int64 0
0
| ssAsH_Cnt
int64 0
0
| sssAs_Cnt
int64 0
0
| dsssAs_Cnt
int64 0
0
| ddsAs_Cnt
int64 0
0
| sssssAs_Cnt
int64 0
0
| sSeH_Cnt
int64 0
0
| dSe_Cnt
int64 0
0
| ssSe_Cnt
int64 0
0
| aaSe_Cnt
int64 0
0
| dssSe_Cnt
int64 0
0
| ssssssSe_Cnt
int64 0
0
| ddssSe_Cnt
int64 0
0
| sBr_Cnt
int64 0
1
| sSnH3_Cnt
int64 0
0
| ssSnH2_Cnt
int64 0
0
| sssSnH_Cnt
int64 0
0
| ssssSn_Cnt
int64 0
0
| sI_Cnt
int64 0
1
| sPbH3_Cnt
int64 0
0
| ssPbH2_Cnt
int64 0
0
| sssPbH_Cnt
int64 0
0
| ssssPb_Cnt
int64 0
0
| sLi_Sum
int64 0
0
| ssBe_Sum
int64 0
0
| ssssBem_Sum
int64 0
0
| sBH2_Sum
int64 0
0
| ssBH_Sum
int64 0
0
| sssB_Sum
int64 0
0
| ssssBm_Sum
int64 0
0
| sCH3_Sum
float64 0
49.7
| dCH2_Sum
int64 0
7
| ssCH2_Sum
float64 -0.74
57.1
| tCH_Sum
int64 0
8
| dsCH_Sum
float64 0
17.6
| aaCH_Sum
float64 0
66.3
| sssCH_Sum
float64 -4.79
14.3
| ddC_Sum
int64 0
0
| tsC_Sum
float64 0
10.2
| dssC_Sum
float64 -0.02
15.6
| aasC_Sum
float64 0
20.2
| aaaC_Sum
float64 0
5.2
| ssssC_Sum
float64 -15.56
4.26
| sNH3_Sum
float64 0
9.06
| sNH2_Sum
float64 0
17.7
| ssNH2_Sum
float64 0
11.3
| dNH_Sum
int64 0
13
| ssNH_Sum
float64 0
34.2
| aaNH_Sum
float64 0
8.57
| tN_Sum
float64 0
21.8
| sssNH_Sum
int64 0
4
| dsN_Sum
float64 0
14.9
| aaN_Sum
float64 0
18
| sssN_Sum
float64 0
8.57
| ddsN_Sum
int64 0
0
| aasN_Sum
float64 0
4.37
| ssssN_Sum
int64 0
0
| daaN_Sum
int64 0
0
| sOH_Sum
float64 0
51.3
| dO_Sum
float64 0
131
| ssO_Sum
float64 0
35.7
| aaO_Sum
float64 0
9.71
| aOm_Sum
float64 0
60.5
| sOm_Sum
float64 0
82.2
| sF_Sum
float64 0
150
| sSiH3_Sum
int64 0
0
| ssSiH2_Sum
int64 0
0
| sssSiH_Sum
int64 0
0
| ssssSi_Sum
int64 0
0
| sPH2_Sum
int64 0
0
| ssPH_Sum
int64 0
0
| sssP_Sum
int64 0
0
| dsssP_Sum
int64 0
0
| ddsP_Sum
int64 0
0
| sssssP_Sum
int64 0
0
| sSH_Sum
int64 0
0
| dS_Sum
int64 0
0
| ssS_Sum
float64 0
4.02
| aaS_Sum
float64 0
3.71
| dssS_Sum
float64 -0.15
0.28
| ddssS_Sum
float64 -6.37
0
| ssssssS_Sum
int64 0
0
| Sm_Sum
int64 0
0
| sCl_Sum
float64 0
16
| sGeH3_Sum
int64 0
0
| ssGeH2_Sum
int64 0
0
| sssGeH_Sum
int64 0
0
| ssssGe_Sum
int64 0
0
| sAsH2_Sum
int64 0
0
| ssAsH_Sum
int64 0
0
| sssAs_Sum
int64 0
0
| dsssAs_Sum
int64 0
0
| ddsAs_Sum
int64 0
0
| sssssAs_Sum
int64 0
0
| sSeH_Sum
int64 0
0
| dSe_Sum
int64 0
0
| ssSe_Sum
int64 0
0
| aaSe_Sum
int64 0
0
| dssSe_Sum
int64 0
0
| ssssssSe_Sum
int64 0
0
| ddssSe_Sum
int64 0
0
| sBr_Sum
int64 0
5
| sSnH3_Sum
int64 0
0
| ssSnH2_Sum
int64 0
0
| sssSnH_Sum
int64 0
0
| ssssSn_Sum
int64 0
0
| sI_Sum
float64 0
3.8
| sPbH3_Sum
int64 0
0
| ssPbH2_Sum
int64 0
0
| sssPbH_Sum
int64 0
0
| ssssPb_Sum
int64 0
0
| sLi_Avg
int64 0
0
| ssBe_Avg
int64 0
0
| ssssBem_Avg
int64 0
0
| sBH2_Avg
int64 0
0
| ssBH_Avg
int64 0
0
| sssB_Avg
int64 0
0
| ssssBm_Avg
int64 0
0
| sCH3_Avg
float64 0
5.29
| dCH2_Avg
int64 0
7
| ssCH2_Avg
float64 -0.37
3.56
| tCH_Avg
int64 0
8
| dsCH_Avg
float64 0
4.43
| aaCH_Avg
float64 0
4.35
| sssCH_Avg
float64 -3.57
2.87
| ddC_Avg
int64 0
0
| tsC_Avg
float64 0
5.1
| dssC_Avg
float64 -0.01
2.81
| aasC_Avg
float64 0
3.29
| aaaC_Avg
float64 0
2.6
| ssssC_Avg
float64 -5.44
2.34
| sNH3_Avg
float64 0
9.06
| sNH2_Avg
float64 0
11
| ssNH2_Avg
float64 0
5.94
| dNH_Avg
int64 0
13
| ssNH_Avg
float64 0
6.98
| aaNH_Avg
float64 0
5.52
| tN_Avg
float64 0
12.9
| sssNH_Avg
int64 0
4
| dsN_Avg
float64 0
7.78
| aaN_Avg
float64 0
8.15
| sssN_Avg
float64 0
5.46
| ddsN_Avg
int64 0
0
| aasN_Avg
float64 0
4.37
| ssssN_Avg
int64 0
0
| daaN_Avg
int64 0
0
| sOH_Avg
float64 0
19.4
| dO_Avg
float64 0
21.2
| ssO_Avg
float64 0
10.2
| aaO_Avg
float64 0
9.71
| aOm_Avg
float64 0
15.2
| sOm_Avg
float64 0
21.7
| sF_Avg
float64 0
20.9
| sSiH3_Avg
int64 0
0
| ssSiH2_Avg
int64 0
0
| sssSiH_Avg
int64 0
0
| ssssSi_Avg
int64 0
0
| sPH2_Avg
int64 0
0
| ssPH_Avg
int64 0
0
| sssP_Avg
int64 0
0
| dsssP_Avg
int64 0
0
| ddsP_Avg
int64 0
0
| sssssP_Avg
int64 0
0
| sSH_Avg
int64 0
0
| dS_Avg
int64 0
0
| ssS_Avg
float64 0
4.02
| aaS_Avg
float64 0
3.71
| dssS_Avg
float64 -0.15
0.28
| ddssS_Avg
float64 -3.78
0
| ssssssS_Avg
int64 0
0
| Sm_Avg
int64 0
0
| sCl_Avg
float64 0
8.45
| sGeH3_Avg
int64 0
0
| ssGeH2_Avg
int64 0
0
| sssGeH_Avg
int64 0
0
| ssssGe_Avg
int64 0
0
| sAsH2_Avg
int64 0
0
| ssAsH_Avg
int64 0
0
| sssAs_Avg
int64 0
0
| dsssAs_Avg
int64 0
0
| ddsAs_Avg
int64 0
0
| sssssAs_Avg
int64 0
0
| sSeH_Avg
int64 0
0
| dSe_Avg
int64 0
0
| ssSe_Avg
int64 0
0
| aaSe_Avg
int64 0
0
| dssSe_Avg
int64 0
0
| ssssssSe_Avg
int64 0
0
| ddssSe_Avg
int64 0
0
| sBr_Avg
int64 0
5
| sSnH3_Avg
int64 0
0
| ssSnH2_Avg
int64 0
0
| sssSnH_Avg
int64 0
0
| ssssSn_Avg
int64 0
0
| sI_Avg
float64 0
3.8
| sPbH3_Avg
int64 0
0
| ssPbH2_Avg
int64 0
0
| sssPbH_Avg
int64 0
0
| ssssPb_Avg
int64 0
0
| First Zagreb (ZM1)
int64 44
314
| First Zagreb index by valence vertex degrees (ZM1V)
float64 105
1k
| Second Zagreb (ZM2)
int64 47
357
| Second Zagreb index by valence vertex degrees (ZM2V)
float64 102
808
| Polarity (Pol)
int64 10
97
| Narumi Simple Topological (NST)
float64 6.36
41.7
| Narumi Harmonic Topological (NHT)
float64 1.57
2.16
| Narumi Geometric Topological (NGT)
float64 1.75
2.23
| Total structure connectivity (TSC)
float64 0.15
0.4
| Wiener (W)
int64 127
24.3k
| Mean Wiener (MW)
float64 2.6
11.3
| Xu (Xu)
float64 10.2
53.8
| Quadratic (QIndex)
int64 5
37
| Radial centric (RC)
float64 1.82
3.9
| Mean Square Distance Balaban (MSDB)
float64 0.17
0.34
| Superpendentic (SP)
float64 8.77
152,394B
| Harary (Har)
float64 22.1
339
| Log of product of row sums (LPRS)
float64 32.1
434
| Pogliani (Pog)
float64 21.5
151
| Schultz Molecular Topological (SMT)
int64 529
95.3k
| Schultz Molecular Topological by valence vertex degrees (SMTV)
float64 885
176k
| Mean Distance Degree Deviation (MDDD)
float64 3.45
123
| Ramification (Ram)
int64 2
23
| Gutman Molecular Topological (GMT)
int64 452
92.6k
| Gutman MTI by valence vertex degrees (GMTV)
float64 1.17k
314k
| Average vertex distance degree (AVDD)
float64 25.4
736
| Unipolarity (UP)
int64 19
528
| Centralization (CENT)
int64 64
13.8k
| Variation (VAR)
int64 15
536
| Molecular electrotopological variation (MEV)
float64 7.3
160
| Maximal electrotopological positive variation (MEPV)
float64 1.62
7.76
| Maximal electrotopological negative variation (MENV)
float64 1.12
7.17
| Eccentric connectivity (ECCc)
int64 102
3k
| Eccentricity (ECC)
int64 51
1.52k
| Average eccentricity (AECC)
float64 4.64
23
| Eccentric (DECC)
float64 0.76
3.4
| Valence connectivity index chi-0 (vX0)
float64 5.63
38.5
| Valence connectivity index chi-1 (vX1)
float64 3.16
21.9
| Valence connectivity index chi-2 (vX2)
float64 2.27
17.7
| Valence connectivity index chi-3 (vX3)
float64 1.4
11
| Valence connectivity index chi-4 (vX4)
float64 0.87
7.88
| Valence connectivity index chi-5 (vX5)
float64 0.39
5.23
| Average valence connectivity index chi-0 (AvX0)
float64 0.5
0.66
| Average valence connectivity index chi-1 (AvX1)
float64 0.26
0.39
| Average valence connectivity index chi-2 (AvX2)
float64 0.13
0.25
| Average valence connectivity index chi-3 (AvX3)
float64 0.07
0.13
| Average valence connectivity index chi-4 (AvX4)
float64 0.03
0.08
| Average valence connectivity index chi-5 (AvX5)
float64 0.02
0.05
| Quasi Wiener (QW)
float64 94.8
24.1k
| First Mohar (FM)
float64 -114.95
723
| Second Mohar (SM)
float64 1.28
11.6
| Spanning tree number (STN)
int64 1
37.8k
| Kier benzene-likeliness index (KBLI)
float64 0.77
1.18
| Topological charge index of order 1 (TCI1)
float64 2
18.5
| Topological charge index of order 2 (TCI2)
float64 0.89
8
| Topological charge index of order 3 (TCI3)
float64 0.25
5.04
| Topological charge index of order 4 (TCI4)
float64 0.34
4.87
| Topological charge index of order 5 (TCI5)
float64 0.15
3.12
| Topological charge index of order 6 (TCI6)
float64 0
2.14
| Topological charge index of order 7 (TCI7)
float64 0
2
| Topological charge index of order 8 (TCI8)
float64 0
1.56
| Topological charge index of order 9 (TCI9)
float64 0
1.05
| Topological charge index of order 10 (TCI10)
float64 0
1
| Mean topological charge index of order 1 (MTCI1)
float64 0.1
0.4
| Mean topological charge index of order 2 (MTCI2)
float64 0.05
0.13
| Mean topological charge index of order 3 (MTCI3)
float64 0.03
0.09
| Mean topological charge index of order 4 (MTCI4)
float64 0.02
0.06
| Mean topological charge index of order 5 (MTCI5)
float64 0.01
0.05
| Mean topological charge index of order 6 (MTCI6)
float64 0
0.05
| Mean topological charge index of order 7 (MTCI7)
float64 0
0.03
| Mean topological charge index of order 8 (MTCI8)
float64 0
0.03
| Mean topological charge index of order 9 (MTCI9)
float64 0
0.02
| Mean topological charge index of order 10 (MTCI10)
float64 0
0.02
| Global topological charge (GTC)
float64 0.3
0.74
| Hyper-distance-path index (HDPI)
int64 296
197k
| Reciprocal hyper-distance-path index (RHDPI)
float64 16.7
157
| Square reciprocal distance sum (SRDS)
float64 22.1
339
| Modified Randic connectivity (MRC)
float64 29.9
199
| Balaban centric (BC)
int64 0
249
| Lopping centric (LC)
int64 0
2
| Kier Hall electronegativity (KHE)
float64 5.67
42.3
| Sum of topological distances between N..N (STD(N N))
int64 0
272
| Sum of topological distances between N..O (STD(N O))
int64 0
1.24k
| Sum of topological distances between N..S (STD(N S))
int64 0
55
| Sum of topological distances between N..P (STD(N P))
int64 0
0
| Sum of topological distances between N..F (STD(N F))
int64 0
248
| Sum of topological distances between N..Cl (STD(N Cl))
int64 0
96
| Sum of topological distances between N..Br (STD(N Br))
int64 0
56
| Sum of topological distances between N..I (STD(N I))
int64 0
29
| Sum of topological distances between O..O (STD(O O))
int64 0
1.41k
| Sum of topological distances between O..S (STD(O S))
int64 0
84
| Sum of topological distances between O..P (STD(O P))
int64 0
0
| Sum of topological distances between O..F (STD(O F))
int64 0
493
| Sum of topological distances between O..Cl (STD(O Cl))
int64 0
128
| Sum of topological distances between O..Br (STD(O Br))
int64 0
39
| Sum of topological distances between O..I (STD(O I))
int64 0
34
| Sum of topological distances between S..S (STD(S S))
int64 0
6
| Sum of topological distances between S..P (STD(S P))
int64 0
0
| Sum of topological distances between S..F (STD(S F))
int64 0
97
| Sum of topological distances between S..Cl (STD(S Cl))
int64 0
32
| Sum of topological distances between S..Br (STD(S Br))
int64 0
7
| Sum of topological distances between S..I (STD(S I))
int64 0
0
| Sum of topological distances between P..P (STD(P P))
int64 0
0
| Sum of topological distances between P..F (STD(P F))
int64 0
0
| Sum of topological distances between P..Cl (STD(P Cl))
int64 0
0
| Sum of topological distances between P..Br (STD(P Br))
int64 0
0
| Sum of topological distances between P..I (STD(P I))
int64 0
0
| Sum of topological distances between F..F (STD(F F))
int64 0
465
| Sum of topological distances between F..Cl (STD(F Cl))
int64 0
64
| Sum of topological distances between F..Br (STD(F Br))
int64 0
33
| Sum of topological distances between F..I (STD(F I))
int64 0
26
| Sum of topological distances between Cl..Cl (STD(Cl Cl))
int64 0
12
| Sum of topological distances between Cl..Br (STD(Cl Br))
int64 0
30
| Sum of topological distances between Cl..I (STD(Cl I))
int64 0
12
| Sum of topological distances between Br..Br (STD(Br Br))
int64 0
0
| Sum of topological distances between Br..I (STD(Br I))
int64 0
0
| Sum of topological distances between I..I (STD(I I))
int64 0
0
| Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ)
float64 89.5
22.2k
| Wiener-type index from electronegativity weighted distance matrix (Whete)
float64 94
22.2k
| Wiener-type index from mass weighted distance matrix (Whetm)
float64 89.4
22.2k
| Wiener-type index from van der waals weighted distance matrix (Whetv)
float64 116
28.9k
| Wiener-type index from polarizability weighted distance matrix (Whetp)
float64 119
30.6k
| Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ)
float64 1.26
5.91
| Balaban-type index from electronegativity weighted distance matrix (Jhete)
float64 1.25
5.84
| Balaban-type index from mass weighted distance matrix (Jhetm)
float64 1.26
5.91
| Balaban-type index from van der waals weighted distance matrix (Jhetv)
float64 1.04
4.61
| Balaban-type index from polarizability weighted distance matrix (Jhetp)
float64 0.99
4.39
| Topological diameter (TD)
int64 6
30
| Topological radius (TR)
int64 3
15
| Petitjean 2D shape (PJ2DS)
float64 0.75
1
| Balaban distance connectivity index (J)
float64 1.06
5.41
| Solvation connectivity index chi-0 (SCIX0)
float64 7.4
50.4
| Solvation connectivity index chi-1 (SCIX1)
float64 4.83
30.7
| Solvation connectivity index chi-2 (SCIX2)
float64 3.91
29.1
| Solvation connectivity index chi-3 (SCIX3)
float64 2.83
21.8
| Solvation connectivity index chi-4 (SCIX4)
float64 2.03
16.6
| Solvation connectivity index chi-5 (SCIX5)
float64 1.18
11.6
| Connectivity index chi-0 (CIX0)
float64 7.4
50.4
| Connectivity chi-1 [Randic connectivity] (CIX1)
float64 4.83
30.7
| Connectivity index chi-2 (CIX2)
float64 3.91
29
| Connectivity index chi-3 (CIX3)
float64 2.83
21
| Connectivity index chi-4 (CIX4)
float64 2.03
16.2
| Connectivity index chi-5 (CIX5)
float64 1.18
11.1
| Average connectivity index chi-0 (ACIX0)
float64 0.68
0.78
| Average connectivity index chi-1 (ACIX1)
float64 0.41
0.48
| Average connectivity index chi-2 (ACIX2)
float64 0.25
0.34
| Average connectivity index chi-3 (ACIX3)
float64 0.15
0.22
| Average connectivity index chi-4 (ACIX4)
float64 0.09
0.14
| Average connectivity index chi-5 (ACIX5)
float64 0.05
0.11
| reciprocal distance Randic-type index (RDR)
float64 2.2
6.26
| reciprocal distance square Randic-type index (RDSR)
float64 46
720
| 1-path Kier alpha-modified shape index (KAMS1)
float64 8.07
64
| 2-path Kier alpha-modified shape index (KAMS2)
float64 3.07
33.6
| 3-path Kier alpha-modified shape index (KAMS3)
float64 4
28.6
| Kier flexibility (KF)
float64 2.25
32.6
| path/walk 2 - Randic shape index (RSIpw2)
float64 0.54
0.63
| path/walk 3 - Randic shape index (RSIpw3)
float64 0.27
0.39
| path/walk 4 - Randic shape index (RSIpw4)
float64 0.14
0.23
| path/walk 5 - Randic shape index (RSIpw5)
float64 0.08
0.14
| E-state topological parameter (ETP)
float64 23.3
194
| Ring Count 3 (RNGCNT3)
int64 0
2
| Ring Count 4 (RNGCNT4)
int64 0
1
| Ring Count 5 (RNGCNT5)
int64 0
2
| Ring Count 6 (RNGCNT6)
int64 0
5
| Ring Count 7 (RNGCNT7)
int64 0
1
| Ring Count 8 (RNGCNT8)
int64 0
0
| Ring Count 9 (RNGCNT9)
int64 0
0
| Ring Count 10 (RNGCNT10)
int64 0
0
| Ring Count 11 (RNGCNT11)
int64 0
0
| Ring Count 12 (RNGCNT12)
int64 0
0
| Ring Count 13 (RNGCNT13)
int64 0
0
| Ring Count 14 (RNGCNT14)
int64 0
0
| Ring Count 15 (RNGCNT15)
int64 0
1
| Ring Count 16 (RNGCNT16)
int64 0
1
| Ring Count 17 (RNGCNT17)
int64 0
0
| Ring Count 18 (RNGCNT18)
int64 0
0
| Ring Count 19 (RNGCNT19)
int64 0
0
| Ring Count 20 (RNGCNT20)
int64 0
0
| Atom Count (ATMCNT)
int64 10
66
| Bond Count (BNDCNT)
int64 10
66
| Atoms in Ring System (ATMRNGCNT)
int64 0
32
| Bonds in Ring System (BNDRNGCNT)
int64 0
34
| Cyclomatic number (CYCLONUM)
int64 0
6
| Number of ring systems (NRS)
int64 -1
5
| Normalized number of ring systems (NNRS)
float64 -0.25
1
| Ring Fusion degree (RFD)
float64 -4
5
| Ring perimeter (RNGPERM)
int64 0
66
| Ring bridge count (RNGBDGE)
int64 -32
0
| Molecule cyclized degree (MCD)
float64 0
0.96
| Ring Fusion density (RFDELTA)
float64 -2.67
0
| Ring complexity index (RCI)
float64 -0.06
0.21
| Van der Waals surface area (VSA)
float64 163
1.29k
| MR1 (MR1)
float64 -3.5
108
| MR2 (MR2)
int64 0
0
| MR3 (MR3)
int64 0
0
| MR4 (MR4)
int64 0
0
| MR5 (MR5)
int64 0
0
| MR6 (MR6)
int64 0
0
| MR7 (MR7)
int64 0
0
| MR8 (MR8)
float64 163
1.18k
| ALOGP1 (ALOGP1)
float64 0
257
| ALOGP2 (ALOGP2)
float64 -5.54
171
| ALOGP3 (ALOGP3)
float64 20.1
379
| ALOGP4 (ALOGP4)
float64 -3.15
62
| ALOGP5 (ALOGP5)
float64 0
116
| ALOGP6 (ALOGP6)
float64 0
78.1
| ALOGP7 (ALOGP7)
float64 0
76.8
| ALOGP8 (ALOGP8)
float64 0
28.7
| ALOGP9 (ALOGP9)
float64 -0.82
53.3
| ALOGP10 (ALOGP10)
float64 59.2
613
| PEOE1 (PEOE1)
float64 -3.8
196
| PEOE2 (PEOE2)
float64 0
145
| PEOE3 (PEOE3)
float64 0
116
| PEOE4 (PEOE4)
float64 -0.3
123
| PEOE5 (PEOE5)
float64 -1.24
94.8
| PEOE6 (PEOE6)
float64 0
160
| PEOE7 (PEOE7)
float64 4.45
124
| PEOE8 (PEOE8)
float64 1.92
507
| PEOE9 (PEOE9)
float64 0
379
| PEOE10 (PEOE10)
float64 -2.22
91.2
| PEOE11 (PEOE11)
float64 -7.29
29.8
| PEOE12 (PEOE12)
float64 -6.11
48.1
| PEOE13 (PEOE13)
float64 -7.38
16.4
| PEOE14 (PEOE14)
float64 -1.27
61.7
| canvasUID
int64 2
1.55k
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_42
| 1
|
Train
| 7.853872
| 433.3988
| 5.0799
| 3
| 0
| 7
| 31
| 1
| 1
| 3
| 67.919998
| 91.251999
| 99.470001
| 46.867001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 7
| 1
| 0
| 2
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4608
| 0
| 4.4589
| 0
| 0
| 19.0278
| -2.3552
| 0
| 8.1715
| 1.4851
| 4.8297
| 0
| -0.8209
| 0
| 9.0859
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0407
| 0
| 2.5343
| 0
| 0
| 0
| 0
| 0
| 16.0634
| 5.8658
| 0
| 0
| 0
| 62.912102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4608
| 0
| 1.4863
| 0
| 0
| 2.7183
| -2.3552
| 0
| 4.0858
| 0.7426
| 0.9659
| 0
| -0.8209
| 0
| 9.0859
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0407
| 0
| 2.5343
| 0
| 0
| 0
| 0
| 0
| 16.0634
| 5.8658
| 0
| 0
| 0
| 15.728
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 572
| 191
| 482
| 53
| 20.977865
| 1.797102
| 1.967385
| 0.218333
| 2,698
| 5.802151
| 28.752415
| 21
| 2.945142
| 0.218266
| 3,886.1509
| 126.11301
| 159.03659
| 71.5
| 11,085
| 22,664
| 35.494278
| 11
| 10,932
| 45,304
| 174.06451
| 113
| 1,893
| 171
| 60.284447
| 6.29786
| 4.330233
| 754
| 366
| 11.806452
| 1.735692
| 16.540255
| 9.3299
| 6.736401
| 4.77991
| 3.120728
| 1.931245
| 0.533557
| 0.282724
| 0.143328
| 0.074686
| 0.038528
| 0.019707
| 2,195.0667
| 119.20198
| 3.795643
| 180
| 0.848173
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.514445
| 1.137914
| 0.778699
| 0.424304
| 0.356574
| 0.168658
| 0.227273
| 0.099291
| 0.062238
| 0.041048
| 0.028574
| 0.024211
| 0.01854
| 0.011166
| 0.011143
| 0.006746
| 0.523484
| 11,650
| 72.82399
| 126.11301
| 95.082771
| 0
| 0
| 19.25
| 6
| 30
| 0
| 0
| 108
| 0
| 0
| 0
| 7
| 0
| 0
| 64
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,102.2976
| 2,105.5754
| 2,098.4011
| 2,695.5874
| 2,868.3718
| 2.217193
| 2.214479
| 2.220102
| 1.802154
| 1.713278
| 16
| 8
| 1
| 1.734051
| 22.595648
| 14.789766
| 13.385446
| 11.172125
| 8.791266
| 6.475043
| 22.595648
| 14.789766
| 13.385446
| 11.172125
| 8.791266
| 6.275059
| 0.728892
| 0.448175
| 0.284797
| 0.174564
| 0.108534
| 0.067474
| 3.965184
| 283.4093
| 25.388872
| 11.26121
| 8.241395
| 9.222884
| 0.580167
| 0.340928
| 0.182801
| 0.104193
| 91.25
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 479.16974
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 450.79395
| 40.797089
| 53.953518
| 56.947674
| 9.751966
| 52.503624
| 10.745362
| 0
| 28.375778
| 17.775217
| 208.3195
| 0
| 58.561817
| 27.482035
| 36.484203
| 14.038015
| 25.739992
| 47.347267
| 90.487183
| 124.09721
| 36.709339
| 3.271739
| 7.98017
| 0
| 6.970751
| 42
|
FCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_403
| 1
|
Test
| 8
| 387.3551
| 4.097
| 3
| 0
| 5
| 28
| 1
| 1
| 3
| 67.919998
| 80.584999
| 89.885201
| 43.287998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4812
| 0
| 0.2139
| 0
| 0
| 23.312201
| -2.331
| 0
| 7.2242
| 1.5937
| 5.3704
| 0
| -0.6989
| 0
| 9.0291
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0312
| 0
| 2.5642
| 0
| 0
| 0
| 0
| 0
| 15.8651
| 5.8331
| 0
| 0
| 0
| 44.572201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4812
| 0
| 0.2139
| 0
| 0
| 2.914
| -2.331
| 0
| 3.6121
| 0.7969
| 1.3426
| 0
| -0.6989
| 0
| 9.0291
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0312
| 0
| 2.5642
| 0
| 0
| 0
| 0
| 0
| 15.8651
| 5.8331
| 0
| 0
| 0
| 14.8574
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 146
| 508
| 175
| 439
| 48
| 19.186106
| 1.816216
| 1.984205
| 0.2283
| 1,983
| 5.246032
| 26.206165
| 20
| 2.783389
| 0.217632
| 1,129.8309
| 110.24531
| 137.91562
| 64
| 8,223
| 16,861
| 27.852041
| 10
| 8,115
| 33,731
| 141.64285
| 91
| 1,418
| 128
| 47.225819
| 6.110674
| 4.293073
| 593
| 287
| 10.25
| 1.607143
| 14.825427
| 8.224252
| 5.963675
| 4.317196
| 2.919152
| 1.782828
| 0.52948
| 0.274142
| 0.13869
| 0.073173
| 0.03841
| 0.019592
| 1,580.4667
| 94.711754
| 3.2229
| 180
| 0.822425
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.566008
| 0.379204
| 0.285324
| 0.090909
| 0.233333
| 0.093023
| 0.064815
| 0.039229
| 0.026372
| 0.023144
| 0.017688
| 0.013076
| 0.010974
| 0.005682
| 0.521654
| 7,759
| 65.431221
| 110.24531
| 85.75264
| 0
| 0
| 17
| 6
| 30
| 0
| 0
| 81
| 0
| 0
| 0
| 7
| 0
| 0
| 43
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,524.5178
| 1,526.926
| 1,521.9393
| 2,007.6368
| 2,143.0303
| 2.267148
| 2.264364
| 2.269742
| 1.802712
| 1.709217
| 14
| 7
| 1
| 1.758695
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.96919
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.769205
| 0.7254
| 0.445969
| 0.282804
| 0.171694
| 0.107713
| 0.067084
| 3.715016
| 249.1873
| 22.507435
| 9.753987
| 7.237882
| 7.840616
| 0.580253
| 0.342752
| 0.191323
| 0.111432
| 80.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.607143
| -1.647059
| 0.176471
| 422.328
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 393.95221
| 31.898363
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 175.25189
| 0
| 40.543346
| 27.72529
| 36.484203
| 14.038015
| 34.319988
| 39.612499
| 46.657413
| 127.41508
| 37.30949
| 3.271739
| 7.98017
| 0
| 6.970751
| 403
|
FCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_404
| 1
|
Test
| 8
| 401.38171
| 4.4182
| 3
| 0
| 6
| 29
| 1
| 1
| 3
| 67.919998
| 82.084999
| 94.652603
| 45.123001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.521
| 0
| 2.193
| 0
| 0
| 23.9466
| -2.3156
| 0
| 8.3014
| 1.6842
| 5.7106
| 0
| -0.6498
| 0
| 9.110601
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1215
| 0
| 2.6126
| 0
| 0
| 0
| 0
| 0
| 16.0376
| 5.8843
| 0
| 0
| 0
| 45.485901
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.521
| 0
| 1.0965
| 0
| 0
| 2.9933
| -2.3156
| 0
| 4.1507
| 0.8421
| 1.4276
| 0
| -0.6498
| 0
| 9.110601
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1215
| 0
| 2.6126
| 0
| 0
| 0
| 0
| 0
| 16.0376
| 5.8843
| 0
| 0
| 0
| 15.162
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 512
| 179
| 443
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 66
| 9,217
| 18,509
| 30.846611
| 10
| 9,102
| 36,286
| 153.79311
| 99
| 1,589
| 148
| 48.256516
| 6.167409
| 4.289539
| 661
| 320
| 11.034483
| 1.633769
| 15.532534
| 8.724252
| 6.269027
| 4.469872
| 2.99549
| 1.840043
| 0.535605
| 0.281427
| 0.142478
| 0.074498
| 0.038902
| 0.02
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.844282
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.75264
| 0
| 0
| 17.5
| 6
| 30
| 0
| 0
| 84
| 0
| 0
| 0
| 7
| 0
| 0
| 45
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,727.3334
| 1,729.8331
| 1,724.66
| 2,229.4495
| 2,370.1018
| 2.221467
| 2.218955
| 2.223793
| 1.794707
| 1.707317
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05508
| 23.485882
| 10.423879
| 7.783682
| 8.441861
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 82.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 448.69223
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 420.31647
| 36.347725
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 197.16678
| 0
| 58.561817
| 9.706819
| 36.484203
| 14.038015
| 34.319988
| 42.897907
| 68.572296
| 134.85938
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 404
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCO
|
BACE_405
| 1
|
Test
| 8
| 399.39069
| 3.4782
| 4
| 1
| 6
| 29
| 1
| 1
| 3
| 88.150002
| 80.084999
| 96.344704
| 45.851002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5468
| 0
| 3.1757
| 0
| 0
| 24.3036
| -2.3015
| 0
| 8.6758
| 1.7461
| 5.9061
| 0
| -0.6126
| 0
| 9.1482
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1663
| 0
| 2.643
| 0
| 0
| 0
| 0
| 13.1499
| 16.102699
| 5.9101
| 0
| 0
| 0
| 29.565901
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5468
| 0
| 1.5878
| 0
| 0
| 3.038
| -2.3015
| 0
| 4.3379
| 0.873
| 1.4765
| 0
| -0.6126
| 0
| 9.1482
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1663
| 0
| 2.643
| 0
| 0
| 0
| 0
| 13.1499
| 16.102699
| 5.9101
| 0
| 0
| 0
| 14.7829
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 488
| 179
| 439
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 65.5
| 9,217
| 18,011
| 30.846611
| 10
| 9,102
| 34,266
| 153.79311
| 99
| 1,589
| 148
| 45.976917
| 6.183938
| 4.28065
| 661
| 320
| 11.034483
| 1.633769
| 15.601783
| 8.773218
| 6.303651
| 4.487185
| 3.004146
| 1.844371
| 0.537992
| 0.283007
| 0.143265
| 0.074786
| 0.039015
| 0.020048
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.849021
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.399086
| 0
| 0
| 17.25
| 6
| 60
| 0
| 0
| 54
| 0
| 0
| 0
| 30
| 0
| 0
| 52
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,729.6666
| 1,731.6532
| 1,727.9781
| 2,215.8357
| 2,343.0742
| 2.219446
| 2.217382
| 2.220914
| 1.802486
| 1.721341
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05508
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 80.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 454.89359
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 426.51782
| 35.740719
| 79.172012
| 65.136002
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 179.1483
| 16.638498
| 40.543346
| 9.706819
| 36.484203
| 14.038015
| 34.319988
| 42.897907
| 75.409569
| 127.41508
| 31.029167
| 3.271739
| 16.168497
| 0
| 6.970751
| 405
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCCCO
|
BACE_406
| 1
|
Test
| 8
| 427.44379
| 4.3906
| 4
| 1
| 8
| 31
| 1
| 1
| 3
| 88.150002
| 83.084999
| 105.5467
| 49.521
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6017
| 0
| 9.4017
| 0
| 0
| 25.0569
| -2.2798
| 0
| 9.5367
| 1.8617
| 6.2714
| 0
| -0.5569
| 0
| 9.2663
| 0
| 0
| 0
| 0
| 0
| 0
| 6.287
| 0
| 2.7078
| 0
| 0
| 0
| 0
| 13.7273
| 16.3512
| 5.9872
| 0
| 0
| 0
| 29.8568
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6017
| 0
| 2.3504
| 0
| 0
| 3.1321
| -2.2798
| 0
| 4.7683
| 0.9309
| 1.5678
| 0
| -0.5569
| 0
| 9.2663
| 0
| 0
| 0
| 0
| 0
| 0
| 6.287
| 0
| 2.7078
| 0
| 0
| 0
| 0
| 13.7273
| 16.3512
| 5.9872
| 0
| 0
| 0
| 14.9284
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 158
| 496
| 187
| 447
| 51
| 21.265547
| 1.832512
| 1.985728
| 0.216851
| 2,812
| 6.047312
| 29.022411
| 20
| 3.035359
| 0.229514
| 2,036.9507
| 124.17592
| 160.26256
| 69.5
| 11,569
| 21,709
| 38.089489
| 10
| 11,452
| 39,624
| 181.41936
| 118
| 1,966
| 188
| 47.160782
| 6.26524
| 4.277449
| 808
| 391
| 12.612904
| 1.898023
| 17.015997
| 9.773218
| 7.010758
| 4.960271
| 3.273436
| 1.979016
| 0.548903
| 0.296158
| 0.152408
| 0.080004
| 0.041436
| 0.021053
| 2,325.0667
| 126.26157
| 4.294224
| 180
| 0.888474
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.330949
| 0.172842
| 0.212121
| 0.086957
| 0.061002
| 0.036966
| 0.02485
| 0.02104
| 0.01572
| 0.01177
| 0.010029
| 0.006648
| 0.480455
| 12,796
| 71.777298
| 124.17592
| 94.399086
| 0
| 0
| 18.25
| 6
| 66
| 0
| 0
| 54
| 0
| 0
| 0
| 34
| 0
| 0
| 56
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,223.4644
| 2,225.5974
| 2,221.6565
| 2,746.4885
| 2,883.2869
| 2.104542
| 2.102876
| 2.105722
| 1.758997
| 1.689571
| 17
| 9
| 0.888889
| 1.665212
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.288477
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.088493
| 0.723629
| 0.450881
| 0.287418
| 0.175483
| 0.110506
| 0.06841
| 4.048278
| 278.18408
| 25.504347
| 11.841005
| 8.973033
| 9.741841
| 0.572486
| 0.333008
| 0.182789
| 0.103149
| 83.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 507.62207
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 479.24631
| 44.639442
| 79.172012
| 65.136002
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 222.97807
| 16.638498
| 40.543346
| 9.706819
| 36.484203
| 14.038015
| 34.319988
| 51.796631
| 119.23934
| 127.41508
| 31.029167
| 3.271739
| 16.168497
| 0
| 6.970751
| 406
|
Fc1ccc(cc1OCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_407
| 1
|
Test
| 8
| 425.3768
| 3.8232
| 4
| 0
| 8
| 30
| 1
| 1
| 3
| 77.150002
| 89.751999
| 99.549301
| 45.16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 7
| 1
| 0
| 0
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4642
| 0
| 4.0396
| 0
| 0
| 19.075001
| -2.354
| 0
| 0
| 1.4931
| 4.7909
| 0
| -0.8199
| 0
| 9.0938
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0538
| 0
| 2.539
| 0
| 0
| 0
| 0
| 0
| 16.0874
| 13.5428
| 0
| 0
| 0
| 63.240898
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4642
| 0
| 1.3465
| 0
| 0
| 2.725
| -2.354
| 0
| 0
| 0.7465
| 0.9582
| 0
| -0.8199
| 0
| 9.0938
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0538
| 0
| 2.539
| 0
| 0
| 0
| 0
| 0
| 16.0874
| 6.7714
| 0
| 0
| 0
| 15.8102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 576
| 187
| 478
| 52
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,414
| 5.549425
| 27.83107
| 21
| 2.830868
| 0.21489
| 3,070.5085
| 121.35217
| 151.58711
| 70.5
| 9,941
| 20,716
| 32.119999
| 11
| 9,793
| 42,167
| 160.93333
| 104
| 1,708
| 150
| 62.737377
| 6.173798
| 4.3344
| 684
| 332
| 11.066667
| 1.622222
| 15.948503
| 8.969146
| 6.483662
| 4.621821
| 3.037385
| 1.893232
| 0.531617
| 0.280286
| 0.140949
| 0.073362
| 0.037967
| 0.019518
| 1,939.3667
| 108.71594
| 3.469323
| 180
| 0.840857
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.514445
| 1.137914
| 0.747449
| 0.411958
| 0.340949
| 0.152129
| 0.234375
| 0.101449
| 0.063435
| 0.041838
| 0.029124
| 0.024737
| 0.018686
| 0.01177
| 0.011365
| 0.006915
| 0.536779
| 9,945
| 70.685356
| 121.35217
| 92.991013
| 0
| 0
| 19.25
| 6
| 48
| 0
| 0
| 105
| 0
| 0
| 0
| 22
| 0
| 0
| 91
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 63
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,875.8988
| 1,879.41
| 1,872.2977
| 2,723.9302
| 2,946.0176
| 2.257224
| 2.253888
| 2.260235
| 1.637961
| 1.53194
| 15
| 8
| 0.875
| 1.762165
| 21.88854
| 14.289766
| 13.031892
| 10.922125
| 8.61449
| 6.340542
| 21.88854
| 14.289766
| 13.031892
| 10.922125
| 8.61449
| 6.140558
| 0.729618
| 0.446555
| 0.283302
| 0.173367
| 0.107681
| 0.066745
| 3.856257
| 273.4971
| 24.407978
| 10.587288
| 7.69983
| 8.61381
| 0.582839
| 0.343959
| 0.185329
| 0.106701
| 89.75
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 467.69562
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 467.69562
| 44.348953
| 53.953518
| 56.947674
| 19.503931
| 51.036274
| 15.810551
| 0
| 0
| 17.775217
| 208.3195
| 9.751966
| 58.561817
| 27.482035
| 36.484203
| 0
| 25.739992
| 44.061863
| 67.104942
| 138.51161
| 36.094353
| 8.951914
| 7.98017
| 0
| 6.970751
| 407
|
FC(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_408
| 1
|
Test
| 8
| 425.3768
| 3.9234
| 4
| 0
| 8
| 30
| 1
| 1
| 3
| 77.150002
| 89.917999
| 98.879501
| 45.16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5036
| 0
| 2.394
| 0
| 0
| 23.7178
| -3.8534
| 0
| 0
| 1.6229
| 5.4588
| 0
| -0.7071
| 0
| 9.1332
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1299
| 0
| 2.5928
| 0
| 0
| 0
| 0
| 0
| 16.141199
| 13.7192
| 0
| 0
| 0
| 61.207901
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5036
| 0
| 1.197
| 0
| 0
| 2.9647
| -1.9267
| 0
| 0
| 0.8115
| 1.3647
| 0
| -0.7071
| 0
| 9.1332
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1299
| 0
| 2.5928
| 0
| 0
| 0
| 0
| 0
| 16.141199
| 6.8596
| 0
| 0
| 0
| 15.302
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 574
| 185
| 473
| 50
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,479
| 5.698851
| 27.991613
| 21
| 2.814527
| 0.221794
| 3,161.8672
| 120.17404
| 152.36615
| 70.5
| 10,219
| 21,487
| 33.471111
| 11
| 10,093
| 44,215
| 165.26666
| 107
| 1,748
| 142
| 59.505821
| 6.156028
| 4.319638
| 690
| 335
| 11.166667
| 1.755556
| 15.896096
| 8.94092
| 6.503517
| 4.593918
| 3.038478
| 1.856666
| 0.52987
| 0.279404
| 0.141381
| 0.07531
| 0.038955
| 0.019964
| 2,020.2
| 113.24725
| 3.820951
| 180
| 0.838211
| 8
| 4.222222
| 3.236111
| 1.922222
| 1.403333
| 0.966576
| 0.604202
| 0.444712
| 0.365324
| 0.230083
| 0.25
| 0.091787
| 0.064722
| 0.037691
| 0.027516
| 0.021968
| 0.016783
| 0.013476
| 0.011416
| 0.008849
| 0.53536
| 10,548
| 70.078697
| 120.17404
| 92.467331
| 0
| 0
| 19.25
| 6
| 48
| 0
| 0
| 114
| 0
| 0
| 0
| 22
| 0
| 0
| 98
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,938.5654
| 1,942.1368
| 1,934.9934
| 2,834.7209
| 3,066.4646
| 2.184226
| 2.181073
| 2.186926
| 1.570287
| 1.467863
| 15
| 8
| 0.875
| 1.715143
| 21.88854
| 14.234925
| 13.343076
| 10.557837
| 8.508167
| 6.082883
| 21.88854
| 14.234925
| 13.343076
| 10.557837
| 8.508167
| 5.882899
| 0.729618
| 0.444841
| 0.290067
| 0.173079
| 0.109079
| 0.066851
| 3.893877
| 270.35693
| 24.407978
| 10.587288
| 8.331165
| 8.61381
| 0.586569
| 0.332099
| 0.180051
| 0.102406
| 89.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 467.78195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 467.78195
| 36.904675
| 67.116348
| 56.947674
| 19.503931
| 51.036274
| 10.130377
| 36.036945
| 0
| 0
| 190.10574
| 9.751966
| 40.543346
| 45.743763
| 36.484203
| 0
| 34.319988
| 39.612499
| 71.554306
| 124.97979
| 41.986607
| 3.271739
| 12.563008
| 0
| 6.970751
| 408
|
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_431
| 1
|
Test
| 7.920819
| 417.3811
| 3.771
| 4
| 0
| 6
| 30
| 1
| 1
| 3
| 77.150002
| 85.751999
| 96.544899
| 45.759998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 7
| 1
| 0
| 2
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.8654
| 0
| 1.3557
| 0
| 0
| 18.9821
| -2.3482
| 0
| 7.8028
| 1.4921
| 4.803
| 0
| -0.8092
| 0
| 9.0576
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0172
| 0
| 2.5326
| 0
| 0
| 0
| 0
| 0
| 15.9791
| 13.0545
| 0
| 0
| 0
| 46.291801
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4327
| 0
| 1.3557
| 0
| 0
| 2.7117
| -2.3482
| 0
| 3.9014
| 0.746
| 0.9606
| 0
| -0.8092
| 0
| 9.0576
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0172
| 0
| 2.5326
| 0
| 0
| 0
| 0
| 0
| 15.9791
| 6.5272
| 0
| 0
| 0
| 15.4306
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 552
| 187
| 478
| 52
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,414
| 5.549425
| 27.83107
| 21
| 2.830868
| 0.21489
| 3,070.5085
| 121.35217
| 151.58711
| 69
| 9,941
| 20,140
| 32.119999
| 11
| 9,793
| 39,769
| 160.93333
| 104
| 1,708
| 150
| 54.274883
| 6.249231
| 4.316618
| 684
| 332
| 11.066667
| 1.622222
| 16.156324
| 8.759563
| 6.376878
| 4.561009
| 3.011278
| 1.861268
| 0.538544
| 0.273736
| 0.138628
| 0.072397
| 0.037641
| 0.019188
| 1,939.3667
| 108.71594
| 3.469323
| 180
| 0.821209
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.514445
| 1.137914
| 0.747449
| 0.411958
| 0.340949
| 0.152129
| 0.234375
| 0.101449
| 0.063435
| 0.041838
| 0.029124
| 0.024737
| 0.018686
| 0.01177
| 0.011365
| 0.006915
| 0.536779
| 9,945
| 70.685356
| 121.35217
| 92.229218
| 0
| 0
| 18.5
| 6
| 57
| 0
| 0
| 75
| 0
| 0
| 0
| 28
| 0
| 0
| 73
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,852.2322
| 1,854.9514
| 1,849.5256
| 2,475.6094
| 2,642.0405
| 2.278637
| 2.275976
| 2.280997
| 1.792085
| 1.698578
| 15
| 8
| 0.875
| 1.762165
| 21.88854
| 14.289766
| 13.031892
| 10.922125
| 8.61449
| 6.340542
| 21.88854
| 14.289766
| 13.031892
| 10.922125
| 8.61449
| 6.140558
| 0.729618
| 0.446555
| 0.283302
| 0.173367
| 0.107681
| 0.066745
| 3.856257
| 273.4971
| 24.465645
| 10.626605
| 7.731903
| 8.666225
| 0.582839
| 0.343959
| 0.185329
| 0.106701
| 85.75
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 463.38596
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 435.01016
| 43.984993
| 53.953518
| 66.951912
| 9.751966
| 52.503624
| 10.745362
| 0
| 28.375778
| 17.775217
| 179.34358
| 10.004236
| 40.543346
| 27.482035
| 36.484203
| 14.337763
| 25.739992
| 39.612499
| 59.351048
| 154.89883
| 36.709339
| 3.271739
| 7.98017
| 0
| 6.970751
| 431
|
Fc1ccc(cc1C#CCOC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
|
BACE_439
| 1
|
Test
| 7.886056
| 431.40771
| 4.2572
| 4
| 0
| 6
| 31
| 1
| 1
| 3
| 77.150002
| 87.418999
| 101.5861
| 47.595001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 1
| 0
| 0
| 6
| 1
| 0
| 2
| 2
| 6
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 10.588
| 0
| 1.3737
| 0
| 0
| 17.011801
| -2.2963
| 0
| 7.9044
| 1.5985
| 6.8478
| 0
| -0.7642
| 0
| 9.1813
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1586
| 0
| 2.5948
| 0
| 0
| 0
| 0
| 0
| 16.2756
| 13.4375
| 0
| 0
| 0
| 47.3694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5293
| 0
| 1.3737
| 0
| 0
| 2.8353
| -2.2963
| 0
| 3.9522
| 0.7992
| 1.1413
| 0
| -0.7642
| 0
| 9.1813
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1586
| 0
| 2.5948
| 0
| 0
| 0
| 0
| 0
| 16.2756
| 6.7187
| 0
| 0
| 0
| 15.7898
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 162
| 560
| 195
| 489
| 55
| 20.690184
| 1.763033
| 1.949212
| 0.219846
| 2,590
| 5.569892
| 28.483606
| 22
| 2.840461
| 0.208036
| 8,817.9961
| 128.2534
| 157.83661
| 71
| 10,627
| 21,169
| 32.505722
| 12
| 10,440
| 41,040
| 167.09677
| 108
| 1,832
| 158
| 55.832954
| 6.313347
| 4.322451
| 707
| 344
| 11.096774
| 1.608741
| 17.078974
| 9.17623
| 6.832777
| 4.87251
| 3.236363
| 2.05655
| 0.550935
| 0.278068
| 0.14235
| 0.073826
| 0.038528
| 0.019775
| 2,086.3999
| 113.3009
| 3.464549
| 180
| 0.834203
| 8
| 5.111111
| 3.486111
| 2.526667
| 1.681111
| 1.315918
| 0.794324
| 0.481749
| 0.360949
| 0.168658
| 0.242424
| 0.106481
| 0.063384
| 0.045939
| 0.029493
| 0.025802
| 0.018053
| 0.01302
| 0.01128
| 0.007333
| 0.555877
| 10,653
| 74.012466
| 128.2534
| 94.693314
| 0
| 0
| 19
| 6
| 57
| 0
| 0
| 75
| 0
| 0
| 0
| 28
| 0
| 0
| 73
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,994.2976
| 1,997.1129
| 1,991.4984
| 2,640.2813
| 2,812.6956
| 2.326972
| 2.324355
| 2.32929
| 1.844703
| 1.751324
| 15
| 8
| 0.875
| 1.803937
| 22.758783
| 14.70045
| 13.561583
| 11.391747
| 8.914882
| 6.842408
| 22.758783
| 14.70045
| 13.561583
| 11.391747
| 8.914882
| 6.642424
| 0.734154
| 0.445468
| 0.282533
| 0.172602
| 0.10613
| 0.067095
| 3.876695
| 289.15582
| 25.446608
| 10.833533
| 7.681561
| 8.892796
| 0.586772
| 0.348823
| 0.18658
| 0.110591
| 87.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 489.58307
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 461.20728
| 54.00568
| 45.37352
| 66.951912
| 9.751966
| 55.149879
| 10.745362
| 0
| 28.375778
| 17.775217
| 201.45375
| 10.004236
| 40.543346
| 27.482035
| 36.484203
| 14.337763
| 25.739992
| 43.699444
| 92.223373
| 144.13667
| 36.709339
| 3.271739
| 7.98017
| 0
| 6.970751
| 439
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\COC
|
BACE_500
| 1
|
Test
| 7.69897
| 401.40649
| 3.4429
| 4
| 0
| 7
| 29
| 1
| 1
| 3
| 77.150002
| 77.084999
| 105.2898
| 46.694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3226
| 0
| 2.0056
| 0
| 7.3589
| 25.5306
| -2.2706
| 0
| 0
| 1.9131
| 6.6999
| 0
| -0.5062
| 0
| 9.2546
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3034
| 0
| 2.7248
| 0
| 0
| 0
| 0
| 0
| 16.3111
| 13.7792
| 0
| 0
| 0
| 29.7542
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6613
| 0
| 2.0056
| 0
| 3.6795
| 3.1913
| -2.2706
| 0
| 0
| 0.9565
| 1.675
| 0
| -0.5062
| 0
| 9.2546
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3034
| 0
| 2.7248
| 0
| 0
| 0
| 0
| 0
| 16.3111
| 6.8896
| 0
| 0
| 0
| 14.8771
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 482
| 179
| 430
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 65.5
| 9,217
| 17,571
| 30.846611
| 10
| 9,102
| 32,505
| 153.79311
| 99
| 1,589
| 148
| 41.986469
| 6.215013
| 4.265472
| 661
| 320
| 11.034483
| 1.633769
| 16.01041
| 8.830617
| 6.430637
| 4.614904
| 3.109491
| 1.902745
| 0.552083
| 0.284859
| 0.146151
| 0.076915
| 0.040383
| 0.020682
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.854576
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.899086
| 0
| 0
| 17.25
| 6
| 57
| 0
| 0
| 54
| 0
| 0
| 0
| 28
| 0
| 0
| 50
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,732.8334
| 1,734.9012
| 1,731.184
| 2,283.97
| 2,424.2446
| 2.214149
| 2.212015
| 2.215573
| 1.758137
| 1.673381
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05511
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 77.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 471.65625
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 471.65625
| 44.863911
| 79.99939
| 66.951912
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 211.63005
| 10.004236
| 40.543346
| 9.706819
| 36.484203
| 0
| 60.357277
| 24.810053
| 77.234436
| 163.26404
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 500
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCOC
|
BACE_501
| 1
|
Test
| 7.69897
| 415.43311
| 3.7641
| 4
| 0
| 8
| 30
| 1
| 1
| 3
| 77.150002
| 78.584999
| 110.0444
| 48.528999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.4752
| 0
| 4.874
| 0
| 7.8449
| 25.9489
| -2.2596
| 0
| 0
| 1.9745
| 6.9072
| 0
| -0.4766
| 0
| 9.3183
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3694
| 0
| 2.7593
| 0
| 0
| 0
| 0
| 0
| 16.447599
| 14.071
| 0
| 0
| 0
| 29.908899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.7376
| 0
| 2.437
| 0
| 3.9224
| 3.2436
| -2.2596
| 0
| 0
| 0.9872
| 1.7268
| 0
| -0.4766
| 0
| 9.3183
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3694
| 0
| 2.7593
| 0
| 0
| 0
| 0
| 0
| 16.447599
| 7.0355
| 0
| 0
| 0
| 14.9544
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 154
| 486
| 183
| 434
| 50
| 20.572401
| 1.827411
| 1.985254
| 0.220474
| 2,506
| 5.76092
| 28.076057
| 20
| 2.960873
| 0.224865
| 1,669.2837
| 119.59551
| 152.64833
| 67.5
| 10,331
| 19,320
| 34.484444
| 10
| 10,213
| 35,038
| 167.06667
| 108
| 1,772
| 168
| 42.30851
| 6.257338
| 4.264539
| 731
| 354
| 11.8
| 1.786667
| 16.717518
| 9.330617
| 6.75677
| 4.840654
| 3.234379
| 1.997364
| 0.557251
| 0.291582
| 0.15015
| 0.079355
| 0.041466
| 0.021477
| 2,047.2
| 114.7608
| 3.871146
| 180
| 0.874745
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.320949
| 0.160496
| 0.21875
| 0.088889
| 0.062222
| 0.037691
| 0.025338
| 0.021529
| 0.016156
| 0.012484
| 0.010353
| 0.006687
| 0.493412
| 10,821
| 69.699142
| 119.59551
| 91.899086
| 0
| 0
| 17.75
| 6
| 60
| 0
| 0
| 54
| 0
| 0
| 0
| 30
| 0
| 0
| 52
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,968.3988
| 1,970.5428
| 1,966.6913
| 2,540.3694
| 2,685.9067
| 2.155902
| 2.153988
| 2.157177
| 1.741151
| 1.662562
| 16
| 8
| 1
| 1.699988
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 6.163477
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 5.963493
| 0.72418
| 0.449346
| 0.285948
| 0.174261
| 0.109656
| 0.067767
| 3.934922
| 268.69971
| 24.523317
| 11.146543
| 8.399091
| 9.111673
| 0.574903
| 0.335775
| 0.184944
| 0.104995
| 78.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 498.02048
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 498.02048
| 49.313274
| 79.99939
| 66.951912
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 233.54494
| 10.004236
| 40.543346
| 9.706819
| 36.484203
| 0
| 60.357277
| 28.974377
| 105.9866
| 156.71181
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 501
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC
|
BACE_502
| 1
|
Test
| 7.69897
| 369.36469
| 4.2477
| 3
| 0
| 5
| 27
| 1
| 1
| 3
| 67.919998
| 73.084999
| 89.759003
| 43.379002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.1084
| 0
| 0
| 0
| 0
| 24.2507
| -2.2931
| 0
| 8.4325
| 1.7585
| 5.9509
| 0
| -0.5841
| 0
| 9.0902
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1222
| 0
| 2.638
| 0
| 0
| 0
| 0
| 0
| 15.939
| 5.877
| 0
| 0
| 0
| 29.378099
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5542
| 0
| 0
| 0
| 0
| 3.0313
| -2.2931
| 0
| 4.2162
| 0.8793
| 1.4877
| 0
| -0.5841
| 0
| 9.0902
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1222
| 0
| 2.638
| 0
| 0
| 0
| 0
| 0
| 15.939
| 5.877
| 0
| 0
| 0
| 14.6891
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 142
| 456
| 171
| 421
| 47
| 18.492958
| 1.810056
| 1.983622
| 0.23254
| 1,764
| 5.025641
| 25.29792
| 20
| 2.666719
| 0.215679
| 938.99518
| 105.41835
| 130.84541
| 60.5
| 7,345
| 14,215
| 25.061728
| 10
| 7,248
| 26,612
| 130.66667
| 84
| 1,260
| 111
| 39.889408
| 6.114501
| 4.262018
| 545
| 263
| 9.740741
| 1.434842
| 14.740355
| 8.103437
| 5.903268
| 4.286993
| 2.92802
| 1.767025
| 0.545939
| 0.279429
| 0.140554
| 0.073914
| 0.03904
| 0.019854
| 1,389.6
| 86.250343
| 3.02202
| 180
| 0.838287
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.905351
| 0.53823
| 0.354513
| 0.220633
| 0.082645
| 0.241379
| 0.095238
| 0.066194
| 0.040046
| 0.027494
| 0.023825
| 0.017941
| 0.013635
| 0.010506
| 0.006887
| 0.536259
| 6,613
| 63.206039
| 105.41835
| 81.691978
| 0
| 0
| 15.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,358.369
| 1,360.17
| 1,356.781
| 1,776.4021
| 1,887.8044
| 2.288524
| 2.286097
| 2.290313
| 1.826097
| 1.736818
| 13
| 7
| 0.857143
| 1.778414
| 19.604084
| 12.879083
| 11.807001
| 9.860914
| 8.101641
| 5.757308
| 19.604084
| 12.879083
| 11.807001
| 9.860914
| 8.101641
| 5.557324
| 0.726077
| 0.444106
| 0.281119
| 0.170016
| 0.108022
| 0.066159
| 3.611565
| 239.00121
| 21.587862
| 9.135336
| 6.716441
| 7.304162
| 0.583225
| 0.347716
| 0.196904
| 0.111674
| 73.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 29
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.62963
| -1.647059
| 0.176471
| 418.12842
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 389.75262
| 34.759808
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 168.19086
| 0
| 40.543346
| 9.706819
| 50.821964
| 0
| 51.479984
| 33.061626
| 78.062386
| 105.20045
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 502
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC(C)C
|
BACE_503
| 1
|
Test
| 7.69897
| 397.41779
| 4.9557
| 3
| 0
| 5
| 29
| 1
| 1
| 3
| 67.919998
| 76.417999
| 99.073799
| 47.049
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 8
| 2
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 12.3231
| 0
| 0
| 0
| 0
| 25.044001
| -0.6232
| 0
| 9.5164
| 1.8705
| 6.3016
| 0
| -0.5404
| 0
| 9.2305
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2632
| 0
| 2.7054
| 0
| 0
| 0
| 0
| 0
| 16.254299
| 5.9651
| 0
| 0
| 0
| 29.7244
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.1077
| 0
| 0
| 0
| 0
| 3.1305
| -0.3116
| 0
| 4.7582
| 0.9352
| 1.5754
| 0
| -0.5404
| 0
| 9.2305
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2632
| 0
| 2.7054
| 0
| 0
| 0
| 0
| 0
| 16.254299
| 5.9651
| 0
| 0
| 0
| 14.8622
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 466
| 181
| 435
| 49
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,204
| 5.428571
| 27.047754
| 21
| 2.791907
| 0.217615
| 2,628.5833
| 115.57227
| 144.89366
| 64.5
| 9,109
| 16,863
| 29.862068
| 11
| 8,986
| 30,018
| 152
| 98
| 1,566
| 125
| 41.355938
| 6.222732
| 4.264875
| 620
| 301
| 10.379311
| 1.712247
| 16.317705
| 9.046812
| 6.952306
| 4.522837
| 3.011353
| 1.90083
| 0.56268
| 0.291833
| 0.154496
| 0.075381
| 0.039108
| 0.020439
| 1,773.3334
| 102.72457
| 3.460418
| 180
| 0.875498
| 8
| 4.222222
| 3.111111
| 2.082222
| 1.347778
| 0.9478
| 0.625035
| 0.453279
| 0.390015
| 0.099174
| 0.258065
| 0.093827
| 0.063492
| 0.041644
| 0.026427
| 0.022567
| 0.018383
| 0.014165
| 0.012581
| 0.004959
| 0.551151
| 8,908
| 67.989731
| 115.57227
| 86.827034
| 0
| 0
| 16.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,710.6666
| 1,712.6111
| 1,708.9579
| 2,163.1487
| 2,283.6279
| 2.240919
| 2.238857
| 2.242429
| 1.83773
| 1.75751
| 14
| 7
| 1
| 1.748774
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 6.117899
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 5.917914
| 0.730394
| 0.443062
| 0.288656
| 0.171938
| 0.107304
| 0.067249
| 3.782175
| 260.80688
| 23.54348
| 10.002596
| 7.816867
| 8.120549
| 0.589554
| 0.335304
| 0.182498
| 0.10776
| 76.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 470.8569
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 442.48111
| 43.658531
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 212.02063
| 0
| 40.543346
| 9.706819
| 50.821964
| 0
| 72.091431
| 23.919859
| 119.3212
| 105.20045
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 503
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCOC
|
BACE_505
| 1
|
Test
| 7.69897
| 399.39069
| 3.5655
| 4
| 0
| 6
| 29
| 1
| 1
| 3
| 77.150002
| 78.084999
| 96.328499
| 45.851002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.0772
| 0
| 1.5646
| 0
| 0
| 24.364599
| -2.2954
| 0
| 8.565
| 1.7643
| 5.94
| 0
| -0.6003
| 0
| 9.1512
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1712
| 0
| 2.6508
| 0
| 0
| 0
| 0
| 0
| 16.0973
| 13.2713
| 0
| 0
| 0
| 29.5651
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5386
| 0
| 1.5646
| 0
| 0
| 3.0456
| -2.2954
| 0
| 4.2825
| 0.8821
| 1.485
| 0
| -0.6003
| 0
| 9.1512
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1712
| 0
| 2.6508
| 0
| 0
| 0
| 0
| 0
| 16.0973
| 6.6356
| 0
| 0
| 0
| 14.7825
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 496
| 179
| 443
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 65.5
| 9,217
| 17,907
| 30.846611
| 10
| 9,102
| 33,842
| 153.79311
| 99
| 1,589
| 148
| 43.303345
| 6.196996
| 4.273077
| 661
| 320
| 11.034483
| 1.633769
| 15.85571
| 8.653914
| 6.263057
| 4.466888
| 2.993997
| 1.822003
| 0.546749
| 0.279159
| 0.142342
| 0.074448
| 0.038883
| 0.019804
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.837475
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.899086
| 0
| 0
| 17.25
| 6
| 57
| 0
| 0
| 54
| 0
| 0
| 0
| 28
| 0
| 0
| 50
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,716.1666
| 1,718.2345
| 1,714.5173
| 2,267.3035
| 2,407.5781
| 2.2325
| 2.230335
| 2.233945
| 1.770041
| 1.684239
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05511
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 78.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 459.27271
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 430.89694
| 43.984993
| 62.533512
| 66.951912
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 190.10574
| 10.004236
| 40.543346
| 9.706819
| 36.484203
| 14.337763
| 51.479984
| 23.919859
| 57.883694
| 165.66098
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 505
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCOC
|
BACE_506
| 1
|
Test
| 7.69897
| 413.41721
| 3.8867
| 4
| 0
| 7
| 30
| 1
| 1
| 3
| 77.150002
| 79.584999
| 101.0959
| 47.686001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2863
| 0
| 4.1925
| 0
| 0
| 24.7829
| -2.2844
| 0
| 9.1579
| 1.8257
| 6.1472
| 0
| -0.5707
| 0
| 9.2149
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2372
| 0
| 2.6853
| 0
| 0
| 0
| 0
| 0
| 16.2337
| 13.7202
| 0
| 0
| 0
| 29.7197
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6431
| 0
| 2.0962
| 0
| 0
| 3.0979
| -2.2844
| 0
| 4.579
| 0.9128
| 1.5368
| 0
| -0.5707
| 0
| 9.2149
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2372
| 0
| 2.6853
| 0
| 0
| 0
| 0
| 0
| 16.2337
| 6.8601
| 0
| 0
| 0
| 14.8599
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 154
| 500
| 183
| 447
| 50
| 20.572401
| 1.827411
| 1.985254
| 0.220474
| 2,506
| 5.76092
| 28.076057
| 20
| 2.960873
| 0.224865
| 1,669.2837
| 119.59551
| 152.64833
| 67.5
| 10,331
| 19,665
| 34.484444
| 10
| 10,213
| 36,399
| 167.06667
| 108
| 1,772
| 168
| 44.151218
| 6.239322
| 4.272143
| 731
| 354
| 11.8
| 1.786667
| 16.562817
| 9.153914
| 6.572844
| 4.681567
| 3.101337
| 1.892967
| 0.552094
| 0.28606
| 0.146063
| 0.076747
| 0.039761
| 0.020354
| 2,047.2
| 114.7608
| 3.871146
| 180
| 0.858179
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.320949
| 0.160496
| 0.21875
| 0.088889
| 0.062222
| 0.037691
| 0.025338
| 0.021529
| 0.016156
| 0.012484
| 0.010353
| 0.006687
| 0.493412
| 10,821
| 69.699142
| 119.59551
| 91.899086
| 0
| 0
| 17.75
| 6
| 60
| 0
| 0
| 54
| 0
| 0
| 0
| 30
| 0
| 0
| 52
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,947.5654
| 1,949.7096
| 1,945.8579
| 2,519.5359
| 2,665.0732
| 2.176196
| 2.17425
| 2.177493
| 1.754823
| 1.675117
| 16
| 8
| 1
| 1.699988
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 6.163477
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 5.963493
| 0.72418
| 0.449346
| 0.285948
| 0.174261
| 0.109656
| 0.067767
| 3.934922
| 268.69971
| 24.523317
| 11.146543
| 8.399091
| 9.111673
| 0.574903
| 0.335775
| 0.184944
| 0.104995
| 79.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 485.63696
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 457.2612
| 48.434357
| 62.533512
| 66.951912
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 212.02063
| 10.004236
| 40.543346
| 9.706819
| 50.821964
| 0
| 51.479984
| 23.919859
| 83.083984
| 166.82494
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 506
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C[C@H](O)C
|
BACE_507
| 1
|
Test
| 7.69897
| 399.39069
| 3.5345
| 4
| 1
| 5
| 29
| 2
| 2
| 3
| 88.150002
| 80.417999
| 96.415901
| 45.851002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 8
| 2
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2059
| 0
| 0
| 0
| 0
| 24.134701
| -1.9516
| 0
| 8.3095
| 1.7202
| 5.785
| 0
| -0.6337
| 0
| 9.1419
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1538
| 0
| 2.6323
| 0
| 0
| 0
| 0
| 13.507
| 16.0986
| 5.9057
| 0
| 0
| 0
| 29.563801
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.603
| 0
| 0
| 0
| 0
| 3.0168
| -0.9758
| 0
| 4.1547
| 0.8601
| 1.4463
| 0
| -0.6337
| 0
| 9.1419
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1538
| 0
| 2.6323
| 0
| 0
| 0
| 0
| 13.507
| 16.0986
| 5.9057
| 0
| 0
| 0
| 14.7819
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 490
| 181
| 447
| 49
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,204
| 5.428571
| 27.047754
| 21
| 2.791907
| 0.217615
| 2,628.5833
| 115.57227
| 144.89366
| 65.5
| 9,109
| 17,759
| 29.862068
| 11
| 8,986
| 33,642
| 152
| 98
| 1,566
| 125
| 46.373878
| 6.182731
| 4.285284
| 620
| 301
| 10.379311
| 1.712247
| 15.764919
| 8.727661
| 6.473579
| 4.443049
| 2.971459
| 1.854764
| 0.543618
| 0.281537
| 0.143857
| 0.074051
| 0.03859
| 0.019944
| 1,773.3334
| 102.72457
| 3.460418
| 180
| 0.844612
| 8
| 4.222222
| 3.111111
| 2.082222
| 1.347778
| 0.9478
| 0.625035
| 0.453279
| 0.390015
| 0.099174
| 0.258065
| 0.093827
| 0.063492
| 0.041644
| 0.026427
| 0.022567
| 0.018383
| 0.014165
| 0.012581
| 0.004959
| 0.551151
| 8,908
| 67.989731
| 115.57227
| 87.404381
| 0
| 0
| 17.25
| 6
| 57
| 0
| 0
| 54
| 0
| 0
| 0
| 28
| 0
| 0
| 50
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,703.6666
| 1,705.6532
| 1,701.9781
| 2,189.8357
| 2,317.0742
| 2.247295
| 2.245184
| 2.248794
| 1.821228
| 1.738531
| 14
| 7
| 1
| 1.748774
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 6.117899
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 5.917914
| 0.730394
| 0.443062
| 0.288656
| 0.171938
| 0.107304
| 0.067249
| 3.782175
| 260.80688
| 23.54348
| 10.002596
| 7.816867
| 8.120549
| 0.589554
| 0.335304
| 0.182498
| 0.10776
| 80.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 454.89359
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 426.51782
| 35.740719
| 79.172012
| 65.136002
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 179.1483
| 16.638498
| 40.543346
| 9.706819
| 36.484203
| 14.337763
| 51.479984
| 34.225582
| 78.062386
| 116.1579
| 30.846125
| 3.271739
| 16.168497
| 0
| 6.970751
| 507
|
Fc1ccc(cc1C#CCF)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
|
BACE_511
| 1
|
Test
| 7.69897
| 419.37219
| 4.7887
| 3
| 0
| 5
| 30
| 1
| 1
| 3
| 67.919998
| 89.918999
| 95.142799
| 45.032001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 6
| 1
| 0
| 2
| 2
| 6
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.0273
| 0
| 0.023
| 0
| 0
| 16.250799
| -2.3319
| 0
| 6.5636
| 1.4279
| 6.0174
| 0
| -0.8628
| 0
| 9.0592
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0187
| 0
| 2.5081
| 0
| 0
| 0
| 0
| 0
| 16.043501
| 6.1023
| 0
| 0
| 0
| 61.871399
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5137
| 0
| 0.023
| 0
| 0
| 2.7085
| -2.3319
| 0
| 3.2818
| 0.714
| 1.0029
| 0
| -0.8628
| 0
| 9.0592
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0187
| 0
| 2.5081
| 0
| 0
| 0
| 0
| 0
| 16.043501
| 6.1023
| 0
| 0
| 0
| 15.4679
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 158
| 572
| 191
| 485
| 54
| 19.997036
| 1.756098
| 1.947542
| 0.223623
| 2,324
| 5.342529
| 27.582859
| 22
| 2.817856
| 0.205513
| 6,604.3564
| 123.31284
| 150.51514
| 69.5
| 9,561
| 20,043
| 29.391111
| 12
| 9,385
| 40,919
| 154.93333
| 100
| 1,648
| 136
| 60.277454
| 6.213152
| 4.342447
| 637
| 310
| 10.333333
| 1.6
| 16.048691
| 8.746567
| 6.533395
| 4.722819
| 3.161518
| 2.017582
| 0.534956
| 0.27333
| 0.139008
| 0.072659
| 0.038091
| 0.019588
| 1,850.0333
| 103.70815
| 3.216342
| 180
| 0.819991
| 8
| 5.111111
| 3.486111
| 2.526667
| 1.681111
| 1.275102
| 0.778699
| 0.461341
| 0.340949
| 0.1156
| 0.25
| 0.108747
| 0.064558
| 0.04679
| 0.03002
| 0.026022
| 0.018993
| 0.013181
| 0.011757
| 0.006422
| 0.570068
| 9,154
| 71.806862
| 123.31284
| 91.546867
| 0
| 0
| 18.75
| 6
| 30
| 0
| 0
| 102
| 0
| 0
| 0
| 7
| 0
| 0
| 60
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,787.8154
| 1,790.9819
| 1,784.0483
| 2,360.3354
| 2,527.1404
| 2.356852
| 2.353626
| 2.360319
| 1.873725
| 1.772877
| 14
| 7
| 1
| 1.827088
| 22.051678
| 14.20045
| 13.208029
| 11.141747
| 8.724669
| 6.774864
| 22.051678
| 14.20045
| 13.208029
| 11.141747
| 8.724669
| 6.57488
| 0.735056
| 0.443764
| 0.281022
| 0.171412
| 0.105116
| 0.067091
| 3.772334
| 278.8045
| 24.407978
| 10.139339
| 7.137631
| 8.249359
| 0.589665
| 0.352911
| 0.190281
| 0.114685
| 89.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 452.63834
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 424.26257
| 41.919048
| 45.37352
| 56.947674
| 9.751966
| 55.149879
| 10.745362
| 0
| 28.375778
| 17.775217
| 186.5999
| 0
| 40.543346
| 45.500507
| 36.484203
| 14.038015
| 25.739992
| 43.699444
| 79.529739
| 105.89078
| 42.989666
| 3.271739
| 7.98017
| 0
| 6.970751
| 511
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC
|
BACE_585
| 1
|
Test
| 7.522879
| 387.423
| 5.0259
| 3
| 0
| 7
| 28
| 1
| 1
| 3
| 67.919998
| 72.584999
| 102.2483
| 46.540001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.4408
| 0
| 8.9944
| 0
| 0
| 27.007999
| -2.2331
| 0
| 0
| 2.1168
| 7.6652
| 0
| -0.3706
| 0
| 9.3688
| 0
| 0
| 0
| 0
| 0
| 0
| 6.4597
| 0
| 2.8217
| 0
| 0
| 0
| 0
| 0
| 16.5263
| 6.0469
| 0
| 0
| 0
| 29.931299
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.2204
| 0
| 2.9981
| 0
| 0
| 3.376
| -2.2331
| 0
| 0
| 1.0584
| 1.9163
| 0
| -0.3706
| 0
| 9.3688
| 0
| 0
| 0
| 0
| 0
| 0
| 6.4597
| 0
| 2.8217
| 0
| 0
| 0
| 0
| 0
| 16.5263
| 6.0469
| 0
| 0
| 0
| 14.9656
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 146
| 436
| 175
| 403
| 48
| 19.186106
| 1.816216
| 1.984205
| 0.2283
| 1,983
| 5.246032
| 26.206165
| 20
| 2.783389
| 0.217632
| 1,129.8309
| 110.24531
| 137.91562
| 62.5
| 8,223
| 14,879
| 27.852041
| 10
| 8,115
| 25,705
| 141.64285
| 91
| 1,418
| 128
| 39.281521
| 6.206707
| 4.247252
| 593
| 287
| 10.25
| 1.607143
| 15.861676
| 9.164097
| 6.751394
| 4.901072
| 3.294468
| 2.107846
| 0.566488
| 0.30547
| 0.157009
| 0.083069
| 0.043348
| 0.023163
| 1,580.4667
| 94.711754
| 3.2229
| 180
| 0.91641
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.566008
| 0.379204
| 0.285324
| 0.090909
| 0.233333
| 0.093023
| 0.064815
| 0.039229
| 0.026372
| 0.023144
| 0.017688
| 0.013076
| 0.010974
| 0.005682
| 0.521654
| 7,759
| 65.431221
| 110.24531
| 84.691978
| 0
| 0
| 16.25
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,583.5178
| 1,585.3906
| 1,581.8694
| 2,018.7754
| 2,134.7161
| 2.199809
| 2.197685
| 2.201369
| 1.787969
| 1.706867
| 14
| 7
| 1
| 1.758695
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.96919
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.769205
| 0.7254
| 0.445969
| 0.282804
| 0.171694
| 0.107713
| 0.067084
| 3.715016
| 249.1873
| 22.564951
| 9.793041
| 7.270227
| 7.892125
| 0.580253
| 0.342752
| 0.191323
| 0.111432
| 72.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.607143
| -1.647059
| 0.176471
| 470.9032
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 470.9032
| 48.986809
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 233.93552
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 66.235069
| 33.712444
| 143.80704
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 585
|
FC(F)C\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_586
| 1
|
Test
| 7.522879
| 421.38809
| 4.1493
| 3
| 0
| 7
| 30
| 1
| 1
| 3
| 67.919998
| 88.917999
| 103.6721
| 45.875
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 2
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5255
| 0
| 1.0438
| 0
| 6.3035
| 24.3403
| -3.8349
| 0
| 0
| 1.6906
| 6.0093
| 0
| -0.6518
| 0
| 9.1598
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1757
| 0
| 2.6221
| 0
| 0
| 0
| 0
| 0
| 16.186899
| 5.9069
| 0
| 0
| 0
| 61.097801
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5255
| 0
| 1.0438
| 0
| 3.1517
| 3.0425
| -1.9174
| 0
| 0
| 0.8453
| 1.5023
| 0
| -0.6518
| 0
| 9.1598
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1757
| 0
| 2.6221
| 0
| 0
| 0
| 0
| 0
| 16.186899
| 5.9069
| 0
| 0
| 0
| 15.2744
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 552
| 185
| 460
| 50
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,479
| 5.698851
| 27.991613
| 21
| 2.814527
| 0.221794
| 3,161.8672
| 120.17404
| 152.36615
| 69.5
| 10,219
| 21,184
| 33.471111
| 11
| 10,093
| 42,958
| 165.26666
| 107
| 1,748
| 142
| 56.091961
| 6.178828
| 4.310714
| 690
| 335
| 11.166667
| 1.755556
| 15.935442
| 8.978377
| 6.602083
| 4.666269
| 3.136063
| 1.929079
| 0.531181
| 0.280574
| 0.143524
| 0.076496
| 0.040206
| 0.020743
| 2,020.2
| 113.24725
| 3.820951
| 180
| 0.841723
| 8
| 4.222222
| 3.236111
| 1.922222
| 1.403333
| 0.966576
| 0.604202
| 0.444712
| 0.365324
| 0.230083
| 0.25
| 0.091787
| 0.064722
| 0.037691
| 0.027516
| 0.021968
| 0.016783
| 0.013476
| 0.011416
| 0.008849
| 0.53536
| 10,548
| 70.078697
| 120.17404
| 91.559082
| 0
| 0
| 18.75
| 6
| 30
| 0
| 0
| 114
| 0
| 0
| 0
| 7
| 0
| 0
| 68
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 64
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,943.3154
| 1,946.4819
| 1,939.5483
| 2,515.8354
| 2,682.6404
| 2.17762
| 2.174895
| 2.180505
| 1.757869
| 1.668756
| 15
| 8
| 0.875
| 1.715143
| 21.88854
| 14.234925
| 13.343076
| 10.557837
| 8.508167
| 6.082883
| 21.88854
| 14.234925
| 13.343076
| 10.557837
| 8.508167
| 5.882899
| 0.729618
| 0.444841
| 0.290067
| 0.173079
| 0.109079
| 0.066851
| 3.893877
| 270.35693
| 24.407978
| 10.587288
| 8.331165
| 8.61381
| 0.586569
| 0.332099
| 0.180051
| 0.102406
| 88.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 465.27536
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 465.27536
| 29.782362
| 84.58223
| 56.947674
| 9.751966
| 53.393822
| 5.065188
| 36.036945
| 0
| 0
| 189.71518
| 0
| 40.543346
| 45.743763
| 36.484203
| 0
| 51.488575
| 42.267345
| 82.031425
| 101.9246
| 41.986607
| 3.271739
| 12.563008
| 0
| 6.970751
| 586
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCCC
|
BACE_587
| 1
|
Test
| 7.522879
| 397.41779
| 5.1601
| 3
| 0
| 6
| 29
| 1
| 1
| 3
| 67.919998
| 76.084999
| 99.017403
| 47.049
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.0659
| 0
| 5.1409
| 0
| 0
| 25.0177
| -2.2733
| 0
| 9.4247
| 1.8699
| 6.2971
| 0
| -0.5382
| 0
| 9.2233
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2559
| 0
| 2.7039
| 0
| 0
| 0
| 0
| 0
| 16.233
| 5.9616
| 0
| 0
| 0
| 29.707899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.033
| 0
| 2.5705
| 0
| 0
| 3.1272
| -2.2733
| 0
| 4.7124
| 0.9349
| 1.5743
| 0
| -0.5382
| 0
| 9.2233
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2559
| 0
| 2.7039
| 0
| 0
| 0
| 0
| 0
| 16.233
| 5.9616
| 0
| 0
| 0
| 14.8539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 464
| 179
| 431
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 64.5
| 9,217
| 17,015
| 30.846611
| 10
| 9,102
| 30,226
| 153.79311
| 99
| 1,589
| 148
| 41.417725
| 6.216996
| 4.262872
| 661
| 320
| 11.034483
| 1.633769
| 16.15457
| 9.164097
| 6.580045
| 4.625381
| 3.073244
| 1.87892
| 0.557054
| 0.295616
| 0.149546
| 0.07709
| 0.039912
| 0.020423
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.886848
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 87.691978
| 0
| 0
| 16.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,736.6666
| 1,738.6111
| 1,734.9579
| 2,189.1487
| 2,309.6279
| 2.21343
| 2.211412
| 2.214907
| 1.818146
| 1.73937
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05511
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 76.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 470.8569
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 442.48111
| 43.658531
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 212.02063
| 0
| 40.543346
| 9.706819
| 50.821964
| 0
| 61.785709
| 31.654627
| 121.89215
| 105.20045
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 587
|
FC(F)COc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_588
| 1
|
Test
| 7.522879
| 411.35019
| 3.6678
| 4
| 0
| 7
| 29
| 1
| 1
| 3
| 77.150002
| 88.417999
| 94.427696
| 43.325001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4535
| 0
| 0.4497
| 0
| 0
| 22.8596
| -4.159
| 0
| 0
| 1.5008
| 4.9614
| 0
| -0.7817
| 0
| 9.0414
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0215
| 0
| 2.5308
| 0
| 0
| 0
| 0
| 0
| 15.9552
| 12.9835
| 0
| 0
| 0
| 60.3269
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4535
| 0
| 0.4497
| 0
| 0
| 2.8574
| -2.0795
| 0
| 0
| 0.7504
| 1.2404
| 0
| -0.7817
| 0
| 9.0414
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0215
| 0
| 2.5308
| 0
| 0
| 0
| 0
| 0
| 15.9552
| 6.4917
| 0
| 0
| 0
| 15.0817
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 570
| 181
| 469
| 49
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,204
| 5.428571
| 27.047754
| 21
| 2.791907
| 0.217615
| 2,628.5833
| 115.57227
| 144.89366
| 68.5
| 9,109
| 19,507
| 29.862068
| 11
| 8,986
| 40,802
| 152
| 98
| 1,566
| 125
| 58.815639
| 6.097948
| 4.32742
| 620
| 301
| 10.379311
| 1.712247
| 15.18899
| 8.44092
| 6.177384
| 4.365108
| 2.931833
| 1.805171
| 0.523758
| 0.272288
| 0.137275
| 0.072752
| 0.038076
| 0.01941
| 1,773.3334
| 102.72457
| 3.460418
| 180
| 0.816863
| 8
| 4.222222
| 3.111111
| 2.082222
| 1.347778
| 0.9478
| 0.625035
| 0.453279
| 0.390015
| 0.099174
| 0.258065
| 0.093827
| 0.063492
| 0.041644
| 0.026427
| 0.022567
| 0.018383
| 0.014165
| 0.012581
| 0.004959
| 0.551151
| 8,908
| 67.989731
| 115.57227
| 89.467331
| 0
| 0
| 18.75
| 6
| 48
| 0
| 0
| 108
| 0
| 0
| 0
| 22
| 0
| 0
| 92
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,703.6666
| 1,707.0529
| 1,700.1884
| 2,520.1001
| 2,734.0354
| 2.246617
| 2.243149
| 2.249715
| 1.607546
| 1.500226
| 14
| 7
| 1
| 1.748774
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 6.117899
| 21.181435
| 13.734925
| 12.989523
| 10.316257
| 8.262428
| 5.917914
| 0.730394
| 0.443062
| 0.288656
| 0.171938
| 0.107304
| 0.067249
| 3.782175
| 260.80688
| 23.428288
| 9.925366
| 7.750545
| 8.018426
| 0.589554
| 0.335304
| 0.182498
| 0.10776
| 88.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 441.41772
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 441.41772
| 32.455311
| 67.116348
| 56.947674
| 19.503931
| 51.036274
| 10.130377
| 36.036945
| 0
| 0
| 168.19086
| 9.751966
| 40.543346
| 45.743763
| 36.484203
| 0
| 34.319988
| 39.612499
| 45.19006
| 118.14251
| 48.823883
| 3.271739
| 7.98017
| 4.582838
| 6.970751
| 588
|
Fc1ccc(cc1OCC\C=C(\F)/F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_589
| 1
|
Test
| 7.522879
| 455.3779
| 4.4654
| 4
| 0
| 8
| 32
| 1
| 1
| 3
| 77.150002
| 99.918999
| 105.2158
| 46.421001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 1
| 7
| 1
| 0
| 0
| 3
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4192
| 0
| 2.5405
| 0
| 2.0619
| 18.601999
| -2.3864
| 0
| 0
| 0.1803
| 4.3271
| 0
| -0.8999
| 0
| 9.0585
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9984
| 0
| 2.4865
| 0
| 0
| 0
| 0
| 0
| 16.063
| 13.3463
| 0
| 0
| 0
| 75.473297
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4192
| 0
| 1.2702
| 0
| 2.0619
| 2.6574
| -2.3864
| 0
| 0
| 0.0601
| 0.8654
| 0
| -0.8999
| 0
| 9.0585
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9984
| 0
| 2.4865
| 0
| 0
| 0
| 0
| 0
| 16.063
| 6.6732
| 0
| 0
| 0
| 15.0947
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166
| 646
| 197
| 534
| 54
| 21.383331
| 1.769585
| 1.95078
| 0.216253
| 2,984
| 6.016129
| 29.603546
| 22
| 2.952319
| 0.219619
| 9,031.7344
| 131.37384
| 166.38478
| 76
| 12,237
| 26,616
| 38.03125
| 12
| 12,075
| 56,652
| 186.5
| 122
| 2,064
| 164
| 70.94236
| 6.262552
| 4.360887
| 785
| 382
| 11.9375
| 1.8125
| 16.696711
| 9.276773
| 6.723572
| 4.760345
| 3.137621
| 1.925693
| 0.521772
| 0.272846
| 0.137216
| 0.073236
| 0.038264
| 0.019451
| 2,452.7666
| 129.15749
| 4.141232
| 180
| 0.818539
| 8.5
| 4.888889
| 3.423611
| 2.255556
| 1.514445
| 1.17873
| 0.841199
| 0.445216
| 0.392199
| 0.218245
| 0.25
| 0.099773
| 0.0634
| 0.04177
| 0.028045
| 0.024557
| 0.019118
| 0.010859
| 0.011535
| 0.007794
| 0.549057
| 13,358
| 75.295952
| 131.37384
| 98.797462
| 0
| 0
| 21
| 6
| 48
| 0
| 0
| 141
| 0
| 0
| 0
| 22
| 0
| 0
| 124
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 108
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,310.1965
| 2,314.6987
| 2,305.3428
| 3,377.436
| 3,658.4404
| 2.203569
| 2.200179
| 2.206796
| 1.580223
| 1.474859
| 16
| 8
| 1
| 1.715517
| 23.465891
| 15.145609
| 14.214415
| 11.350046
| 8.917076
| 6.568213
| 23.465891
| 15.145609
| 14.214415
| 11.350046
| 8.917076
| 6.368228
| 0.733309
| 0.445459
| 0.29009
| 0.174616
| 0.108745
| 0.067747
| 4.036583
| 294.75665
| 26.313076
| 11.42204
| 8.782377
| 9.392156
| 0.588599
| 0.335161
| 0.176724
| 0.100302
| 99.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 34
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.53125
| -1.647059
| 0.176471
| 484.23422
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 484.23422
| 36.619637
| 62.830811
| 56.947674
| 19.503931
| 51.036274
| 51.360985
| 9.011389
| 0
| 17.775217
| 179.1483
| 9.751966
| 40.543346
| 27.482035
| 72.034637
| 0
| 25.739992
| 52.654118
| 67.104942
| 119.9146
| 36.094353
| 8.951914
| 7.98017
| 0
| 15.98214
| 589
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(OCC\C=C(\F)/F)ccc1
|
BACE_590
| 1
|
Test
| 7.522879
| 437.38751
| 4.2599
| 4
| 0
| 8
| 31
| 1
| 1
| 3
| 77.150002
| 92.251999
| 104.9994
| 46.512001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 1
| 8
| 1
| 0
| 0
| 3
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5127
| 0
| 3.0486
| 0
| 2.2159
| 23.903999
| -2.3336
| 0
| 0
| 0.5708
| 5.5729
| 0
| -0.691
| 0
| 9.1521
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1524
| 0
| 2.6047
| 0
| 0
| 0
| 0
| 0
| 16.1812
| 13.8721
| 0
| 0
| 0
| 58.647202
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5127
| 0
| 1.5243
| 0
| 2.2159
| 2.988
| -2.3336
| 0
| 0
| 0.1903
| 1.3932
| 0
| -0.691
| 0
| 9.1521
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1524
| 0
| 2.6047
| 0
| 0
| 0
| 0
| 0
| 16.1812
| 6.9361
| 0
| 0
| 0
| 14.6618
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 590
| 189
| 499
| 51
| 20.977865
| 1.797102
| 1.967385
| 0.218333
| 2,784
| 5.987097
| 28.941462
| 21
| 2.966272
| 0.226583
| 3,809.9685
| 124.73135
| 159.99518
| 72.5
| 11,453
| 24,144
| 37.073883
| 11
| 11,328
| 49,835
| 179.6129
| 117
| 1,941
| 161
| 59.234859
| 6.196079
| 4.317345
| 762
| 370
| 11.935484
| 1.868887
| 16.396097
| 9.171124
| 6.606203
| 4.674341
| 3.117425
| 1.886128
| 0.528906
| 0.277913
| 0.140558
| 0.075393
| 0.039461
| 0.020065
| 2,297.0667
| 124.74104
| 4.244759
| 180
| 0.833739
| 8
| 4.222222
| 3.236111
| 2.002222
| 1.292222
| 1.007392
| 0.612883
| 0.43287
| 0.356574
| 0.210083
| 0.242424
| 0.089835
| 0.063453
| 0.038504
| 0.02485
| 0.022895
| 0.016128
| 0.012368
| 0.010805
| 0.007781
| 0.521263
| 12,493
| 72.143326
| 124.73135
| 95.467331
| 0
| 0
| 19.75
| 6
| 48
| 0
| 0
| 120
| 0
| 0
| 0
| 22
| 0
| 0
| 104
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 68
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,161.4644
| 2,165.2207
| 2,157.7983
| 3,137.3418
| 3,386.8938
| 2.149979
| 2.147028
| 2.152415
| 1.54913
| 1.449717
| 16
| 8
| 1
| 1.678746
| 22.595648
| 14.734925
| 13.69663
| 10.807837
| 8.678991
| 6.256647
| 22.595648
| 14.734925
| 13.69663
| 10.807837
| 8.678991
| 6.056663
| 0.728892
| 0.446513
| 0.291418
| 0.17432
| 0.109861
| 0.068052
| 4.007242
| 279.77869
| 25.388872
| 11.26121
| 8.903566
| 9.222884
| 0.583777
| 0.329988
| 0.178743
| 0.101163
| 92.25
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 480.12097
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 480.12097
| 36.619637
| 71.410805
| 56.947674
| 19.503931
| 51.036274
| 45.680809
| 9.011389
| 0
| 0
| 189.91046
| 9.751966
| 40.543346
| 9.706819
| 72.034637
| 0
| 34.319988
| 52.654118
| 67.104942
| 135.74194
| 31.029167
| 3.271739
| 7.98017
| 0
| 15.98214
| 590
|
Fc1ccc(cc1C#CCCC)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
|
BACE_591
| 1
|
Test
| 7.522879
| 429.43491
| 5.8518
| 3
| 0
| 6
| 31
| 1
| 1
| 3
| 67.919998
| 85.418999
| 104.275
| 48.792999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 6
| 1
| 0
| 2
| 2
| 6
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11.6143
| 0
| 4.8116
| 0
| 0
| 17.483299
| -2.2742
| 0
| 8.7641
| 1.704
| 7.3682
| 0
| -0.7021
| 0
| 9.2534
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2433
| 0
| 2.6479
| 0
| 0
| 0
| 0
| 0
| 16.411301
| 6.2308
| 0
| 0
| 0
| 47.803001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.8714
| 0
| 2.4058
| 0
| 0
| 2.9139
| -2.2742
| 0
| 4.3821
| 0.852
| 1.228
| 0
| -0.7021
| 0
| 9.2534
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2433
| 0
| 2.6479
| 0
| 0
| 0
| 0
| 0
| 16.411301
| 6.2308
| 0
| 0
| 0
| 15.9343
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 162
| 528
| 195
| 477
| 55
| 20.690184
| 1.763033
| 1.949212
| 0.219846
| 2,590
| 5.569892
| 28.483606
| 22
| 2.840461
| 0.208036
| 8,817.9961
| 128.2534
| 157.83661
| 70
| 10,627
| 20,209
| 32.505722
| 12
| 10,440
| 37,152
| 167.09677
| 108
| 1,832
| 158
| 54.072475
| 6.354163
| 4.312247
| 707
| 344
| 11.096774
| 1.608741
| 17.377832
| 9.686413
| 7.149764
| 5.031004
| 3.31561
| 2.111425
| 0.560575
| 0.293528
| 0.148953
| 0.076227
| 0.039472
| 0.020302
| 2,086.3999
| 113.3009
| 3.464549
| 180
| 0.880583
| 8
| 5.111111
| 3.486111
| 2.526667
| 1.681111
| 1.315918
| 0.794324
| 0.481749
| 0.360949
| 0.168658
| 0.242424
| 0.106481
| 0.063384
| 0.045939
| 0.029493
| 0.025802
| 0.018053
| 0.01302
| 0.01128
| 0.007333
| 0.555877
| 10,653
| 74.012466
| 128.2534
| 93.486206
| 0
| 0
| 18.5
| 6
| 30
| 0
| 0
| 75
| 0
| 0
| 0
| 7
| 0
| 0
| 39
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,016.2976
| 2,018.9805
| 2,013.4347
| 2,556.408
| 2,707.5784
| 2.308618
| 2.306148
| 2.310957
| 1.890898
| 1.804038
| 15
| 8
| 0.875
| 1.803937
| 22.758783
| 14.70045
| 13.561583
| 11.391747
| 8.914882
| 6.842408
| 22.758783
| 14.70045
| 13.561583
| 11.391747
| 8.914882
| 6.642424
| 0.734154
| 0.445468
| 0.282533
| 0.172602
| 0.10613
| 0.067095
| 3.876695
| 289.15582
| 25.446608
| 10.833533
| 7.681561
| 8.892796
| 0.586772
| 0.348823
| 0.18658
| 0.110591
| 85.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 501.16724
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 472.79147
| 53.679214
| 45.37352
| 56.947674
| 9.751966
| 55.149879
| 10.745362
| 0
| 28.375778
| 17.775217
| 223.36864
| 0
| 40.543346
| 27.482035
| 50.821964
| 0
| 36.045715
| 51.434212
| 156.23183
| 83.67614
| 36.709339
| 3.271739
| 7.98017
| 0
| 6.970751
| 591
|
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_648
| 1
|
Test
| 7.39794
| 403.39761
| 4.2956
| 3
| 0
| 7
| 29
| 1
| 1
| 3
| 67.919998
| 81.084999
| 103.6011
| 45.966
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5797
| 0
| 2.8745
| 0
| 7.0945
| 25.112499
| -2.2909
| 0
| 0
| 1.833
| 6.4705
| 0
| -0.5557
| 0
| 9.214
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2537
| 0
| 2.6866
| 0
| 0
| 0
| 0
| 0
| 16.2514
| 5.9467
| 0
| 0
| 0
| 46.2686
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5797
| 0
| 1.4373
| 0
| 3.5472
| 3.1391
| -2.2909
| 0
| 0
| 0.9165
| 1.6176
| 0
| -0.5557
| 0
| 9.214
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2537
| 0
| 2.6866
| 0
| 0
| 0
| 0
| 0
| 16.2514
| 5.9467
| 0
| 0
| 0
| 15.4229
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 498
| 179
| 430
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 66
| 9,217
| 18,173
| 30.846611
| 10
| 9,102
| 34,927
| 153.79311
| 99
| 1,589
| 148
| 47.404083
| 6.185426
| 4.281934
| 661
| 320
| 11.034483
| 1.633769
| 15.687234
| 8.900954
| 6.452952
| 4.627788
| 3.111481
| 1.926799
| 0.540939
| 0.287128
| 0.146658
| 0.07713
| 0.040409
| 0.020943
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.861383
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.75264
| 0
| 0
| 17.5
| 6
| 30
| 0
| 0
| 84
| 0
| 0
| 0
| 7
| 0
| 0
| 45
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,744
| 1,746.4998
| 1,741.3267
| 2,246.1162
| 2,386.7686
| 2.203352
| 2.200878
| 2.205641
| 1.782355
| 1.69604
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05508
| 23.485882
| 10.423879
| 7.783682
| 8.441861
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 81.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 461.07578
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 461.07578
| 37.226643
| 79.99939
| 56.947674
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 218.69109
| 0
| 58.561817
| 9.706819
| 36.484203
| 0
| 51.488575
| 46.431667
| 77.867096
| 131.28377
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 648
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCO
|
BACE_649
| 1
|
Test
| 7.39794
| 415.43311
| 3.8118
| 4
| 1
| 8
| 30
| 1
| 1
| 3
| 88.150002
| 80.584999
| 109.8942
| 48.528999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6351
| 0
| 6.9421
| 0
| 7.8571
| 25.8873
| -2.2652
| 0
| 0
| 1.958
| 6.8717
| 0
| -0.4876
| 0
| 9.315
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3643
| 0
| 2.7521
| 0
| 0
| 0
| 0
| 13.8207
| 16.450701
| 6.0135
| 0
| 0
| 0
| 29.9088
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6351
| 0
| 2.314
| 0
| 3.9286
| 3.2359
| -2.2652
| 0
| 0
| 0.979
| 1.7179
| 0
| -0.4876
| 0
| 9.315
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3643
| 0
| 2.7521
| 0
| 0
| 0
| 0
| 13.8207
| 16.450701
| 6.0135
| 0
| 0
| 0
| 14.9544
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 154
| 478
| 183
| 430
| 50
| 20.572401
| 1.827411
| 1.985254
| 0.220474
| 2,506
| 5.76092
| 28.076057
| 20
| 2.960873
| 0.224865
| 1,669.2837
| 119.59551
| 152.64833
| 67.5
| 10,331
| 19,428
| 34.484444
| 10
| 10,213
| 35,462
| 167.06667
| 108
| 1,772
| 168
| 44.930759
| 6.24609
| 4.271275
| 731
| 354
| 11.8
| 1.786667
| 16.463591
| 9.449922
| 6.84113
| 4.880917
| 3.257625
| 2.006932
| 0.548786
| 0.29531
| 0.152025
| 0.080015
| 0.041764
| 0.02158
| 2,047.2
| 114.7608
| 3.871146
| 180
| 0.88593
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.320949
| 0.160496
| 0.21875
| 0.088889
| 0.062222
| 0.037691
| 0.025338
| 0.021529
| 0.016156
| 0.012484
| 0.010353
| 0.006687
| 0.493412
| 10,821
| 69.699142
| 119.59551
| 91.399086
| 0
| 0
| 17.75
| 6
| 63
| 0
| 0
| 54
| 0
| 0
| 0
| 32
| 0
| 0
| 54
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,982.3988
| 1,984.4586
| 1,980.6506
| 2,486.9954
| 2,619.0139
| 2.144697
| 2.142869
| 2.145994
| 1.77002
| 1.695799
| 16
| 8
| 1
| 1.699988
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 6.163477
| 21.725405
| 14.379083
| 12.867661
| 10.629917
| 8.553182
| 5.963493
| 0.72418
| 0.449346
| 0.285948
| 0.174261
| 0.109656
| 0.067767
| 3.934922
| 268.69971
| 24.523317
| 11.146543
| 8.399091
| 9.111673
| 0.574903
| 0.335775
| 0.184944
| 0.104995
| 80.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 493.64136
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 493.64136
| 41.069
| 96.637894
| 65.136002
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 222.58749
| 16.638498
| 40.543346
| 9.706819
| 36.484203
| 0
| 51.488575
| 50.881031
| 106.61926
| 123.83948
| 31.029167
| 3.271739
| 16.168497
| 0
| 6.970751
| 649
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CCC
|
BACE_650
| 1
|
Test
| 7.39794
| 383.3913
| 4.7039
| 3
| 0
| 5
| 28
| 1
| 1
| 3
| 67.919998
| 74.584999
| 94.416397
| 45.214001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.7399
| 0
| 2.2139
| 0
| 0
| 24.6761
| -2.2826
| 0
| 9.0346
| 1.8192
| 6.1453
| 0
| -0.5588
| 0
| 9.162
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1953
| 0
| 2.6737
| 0
| 0
| 0
| 0
| 0
| 16.0987
| 5.9222
| 0
| 0
| 0
| 29.5529
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.8699
| 0
| 2.2139
| 0
| 0
| 3.0845
| -2.2826
| 0
| 4.5173
| 0.9096
| 1.5363
| 0
| -0.5588
| 0
| 9.162
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1953
| 0
| 2.6737
| 0
| 0
| 0
| 0
| 0
| 16.0987
| 5.9222
| 0
| 0
| 0
| 14.7765
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 146
| 460
| 175
| 427
| 48
| 19.186106
| 1.816216
| 1.984205
| 0.2283
| 1,983
| 5.246032
| 26.206165
| 20
| 2.783389
| 0.217632
| 1,129.8309
| 110.24531
| 137.91562
| 62.5
| 8,223
| 15,535
| 27.852041
| 10
| 8,115
| 28,313
| 141.64285
| 91
| 1,418
| 128
| 40.761417
| 6.170674
| 4.26246
| 593
| 287
| 10.25
| 1.607143
| 15.447462
| 8.664097
| 6.183598
| 4.427158
| 2.974133
| 1.846314
| 0.551695
| 0.288803
| 0.143805
| 0.075037
| 0.039133
| 0.020289
| 1,580.4667
| 94.711754
| 3.2229
| 180
| 0.86641
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.566008
| 0.379204
| 0.285324
| 0.090909
| 0.233333
| 0.093023
| 0.064815
| 0.039229
| 0.026372
| 0.023144
| 0.017688
| 0.013076
| 0.010974
| 0.005682
| 0.521654
| 7,759
| 65.431221
| 110.24531
| 84.691978
| 0
| 0
| 16.25
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,533.5178
| 1,535.3906
| 1,531.8694
| 1,968.7754
| 2,084.7161
| 2.258079
| 2.255854
| 2.259713
| 1.828367
| 1.744066
| 14
| 7
| 1
| 1.758695
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.96919
| 20.31119
| 13.379083
| 12.160554
| 10.129917
| 8.186192
| 5.769205
| 0.7254
| 0.445969
| 0.282804
| 0.171694
| 0.107713
| 0.067084
| 3.715016
| 249.1873
| 22.564951
| 9.793041
| 7.270227
| 7.892125
| 0.580253
| 0.342752
| 0.191323
| 0.111432
| 74.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.607143
| -1.647059
| 0.176471
| 444.49265
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 416.11688
| 39.209167
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 190.10574
| 0
| 40.543346
| 9.706819
| 50.821964
| 0
| 61.785709
| 27.205265
| 99.977264
| 105.20045
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 650
|
FCCCCC#Cc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_651
| 1
|
Test
| 7.39794
| 429.43491
| 5.3306
| 3
| 0
| 8
| 31
| 1
| 1
| 3
| 67.919998
| 85.084999
| 103.8546
| 48.792999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 8
| 1
| 0
| 2
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5826
| 0
| 8.1124
| 0
| 0
| 24.8183
| -2.2908
| 0
| 9.3502
| 1.8176
| 6.1466
| 0
| -0.5821
| 0
| 9.2383
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2554
| 0
| 2.6858
| 0
| 0
| 0
| 0
| 0
| 16.3036
| 5.9673
| 0
| 0
| 0
| 46.507198
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5826
| 0
| 2.0281
| 0
| 0
| 3.1023
| -2.2908
| 0
| 4.6751
| 0.9088
| 1.5366
| 0
| -0.5821
| 0
| 9.2383
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2554
| 0
| 2.6858
| 0
| 0
| 0
| 0
| 0
| 16.3036
| 5.9673
| 0
| 0
| 0
| 15.5024
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 158
| 520
| 187
| 451
| 51
| 21.265547
| 1.832512
| 1.985728
| 0.216851
| 2,812
| 6.047312
| 29.022411
| 20
| 3.035359
| 0.229514
| 2,036.9507
| 124.17592
| 160.26256
| 70
| 11,569
| 22,325
| 38.089489
| 10
| 11,452
| 42,084
| 181.41936
| 118
| 1,966
| 188
| 49.565681
| 6.253406
| 4.284369
| 808
| 391
| 12.612904
| 1.898023
| 16.946747
| 9.724252
| 6.976134
| 4.935788
| 3.256124
| 1.97036
| 0.546669
| 0.294674
| 0.151655
| 0.079609
| 0.041217
| 0.020961
| 2,325.0667
| 126.26157
| 4.294224
| 180
| 0.884023
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.330949
| 0.172842
| 0.212121
| 0.086957
| 0.061002
| 0.036966
| 0.02485
| 0.02104
| 0.01572
| 0.01177
| 0.010029
| 0.006648
| 0.480455
| 12,796
| 71.777298
| 124.17592
| 94.75264
| 0
| 0
| 18.5
| 6
| 30
| 0
| 0
| 90
| 0
| 0
| 0
| 7
| 0
| 0
| 49
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,220.9644
| 2,223.6472
| 2,218.1013
| 2,761.0747
| 2,912.2449
| 2.10612
| 2.104106
| 2.10797
| 1.752545
| 1.67779
| 17
| 9
| 0.888889
| 1.665212
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.288477
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.088493
| 0.723629
| 0.450881
| 0.287418
| 0.175483
| 0.110506
| 0.06841
| 4.048278
| 278.18408
| 25.446608
| 11.799845
| 8.938277
| 9.686
| 0.572486
| 0.333008
| 0.182789
| 0.103149
| 85.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 501.42075
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 473.04495
| 45.246449
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 28.375778
| 0
| 240.99654
| 0
| 58.561817
| 9.706819
| 36.484203
| 14.038015
| 34.319988
| 51.796631
| 112.40206
| 134.85938
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 651
|
Fc1ccc(cc1C#CC)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_658
| 1
|
Test
| 7.387216
| 387.3551
| 4.4532
| 3
| 0
| 5
| 28
| 1
| 1
| 3
| 67.919998
| 80.751999
| 89.975403
| 43.287998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 7
| 1
| 0
| 2
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.806
| 0
| 0
| 0
| 0
| 18.8846
| -2.346
| 0
| 7.6703
| 1.4863
| 4.8198
| 0
| -0.793
| 0
| 8.9967
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9682
| 0
| 2.5198
| 0
| 0
| 0
| 0
| 0
| 15.8208
| 5.8142
| 0
| 0
| 0
| 45.772301
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.403
| 0
| 0
| 0
| 0
| 2.6978
| -2.346
| 0
| 3.8351
| 0.7432
| 0.964
| 0
| -0.793
| 0
| 8.9967
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9682
| 0
| 2.5198
| 0
| 0
| 0
| 0
| 0
| 15.8208
| 5.8142
| 0
| 0
| 0
| 15.2574
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 148
| 512
| 179
| 456
| 50
| 18.898424
| 1.777778
| 1.963922
| 0.230031
| 1,935
| 5.119048
| 26.046106
| 21
| 2.695375
| 0.211467
| 2,065.9148
| 111.50132
| 137.27928
| 64
| 8,021
| 16,298
| 26.459183
| 11
| 7,895
| 32,163
| 138.21428
| 89
| 1,378
| 118
| 50.627151
| 6.105679
| 4.305559
| 568
| 275
| 9.821428
| 1.464286
| 15.04097
| 8.209086
| 6.017089
| 4.381114
| 2.942468
| 1.814365
| 0.537178
| 0.273636
| 0.136752
| 0.071822
| 0.037724
| 0.019302
| 1,516.9667
| 90.906425
| 3.045235
| 180
| 0.820909
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.458889
| 1.076689
| 0.704046
| 0.366859
| 0.256258
| 0.090807
| 0.25
| 0.106061
| 0.065972
| 0.043511
| 0.029773
| 0.026261
| 0.020116
| 0.012229
| 0.011648
| 0.006985
| 0.56557
| 7,357
| 66.219772
| 111.50132
| 85.02211
| 0
| 0
| 17
| 6
| 30
| 0
| 0
| 75
| 0
| 0
| 0
| 7
| 0
| 0
| 39
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,484.8512
| 1,487.2594
| 1,482.2727
| 1,967.9702
| 2,103.3638
| 2.322868
| 2.31991
| 2.325671
| 1.837526
| 1.740249
| 13
| 7
| 0.857143
| 1.798974
| 20.474327
| 13.289766
| 12.324785
| 10.403123
| 8.328754
| 6.12866
| 20.474327
| 13.289766
| 12.324785
| 10.403123
| 8.328754
| 5.928676
| 0.731226
| 0.442992
| 0.280109
| 0.170543
| 0.106779
| 0.066614
| 3.651625
| 252.76871
| 22.507435
| 9.313918
| 6.668463
| 7.486871
| 0.588756
| 0.3535
| 0.194982
| 0.11194
| 80.75
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.607143
| -1.647059
| 0.176471
| 422.24164
| 28.375778
| 0
| 0
| 0
| 0
| 0
| 0
| 393.86588
| 34.759808
| 53.953518
| 56.947674
| 9.751966
| 52.503624
| 10.745362
| 0
| 28.375778
| 17.775217
| 157.4287
| 0
| 40.543346
| 27.482035
| 50.821964
| 0
| 25.739992
| 48.754269
| 79.529739
| 94.438301
| 36.709339
| 3.271739
| 7.98017
| 0
| 6.970751
| 658
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC#N
|
BACE_693
| 1
|
Test
| 7.30103
| 398.40591
| 3.9972
| 4
| 0
| 7
| 29
| 1
| 1
| 3
| 91.709999
| 79.084999
| 104.2631
| 46.556999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 8
| 1
| 0
| 1
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6162
| 0
| 6.8601
| 0
| 0
| 25.9519
| -2.2742
| 0
| 3.5279
| 1.9351
| 7.0717
| 0
| -0.4833
| 0
| 9.2674
| 0
| 0
| 0
| 0
| 10.9824
| 0
| 6.3335
| 0
| 2.734
| 0
| 0
| 0
| 0
| 0
| 16.356001
| 5.9776
| 0
| 0
| 0
| 29.754999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6162
| 0
| 2.2867
| 0
| 0
| 3.244
| -2.2742
| 0
| 3.5279
| 0.9676
| 1.7679
| 0
| -0.4833
| 0
| 9.2674
| 0
| 0
| 0
| 0
| 10.9824
| 0
| 6.3335
| 0
| 2.734
| 0
| 0
| 0
| 0
| 0
| 16.356001
| 5.9776
| 0
| 0
| 0
| 14.8775
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 476
| 179
| 429
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 65
| 9,217
| 17,795
| 30.846611
| 10
| 9,102
| 33,374
| 153.79311
| 99
| 1,589
| 148
| 44.382332
| 6.209971
| 4.270543
| 661
| 320
| 11.034483
| 1.633769
| 15.808889
| 9.03415
| 6.659508
| 4.836098
| 3.285137
| 2.045312
| 0.545134
| 0.291424
| 0.151352
| 0.080602
| 0.042664
| 0.022232
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.874273
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.045532
| 0
| 0
| 17
| 36
| 53
| 0
| 0
| 84
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,783.3334
| 1,785.302
| 1,781.6282
| 2,241.2473
| 2,363.2278
| 2.160106
| 2.158153
| 2.161519
| 1.777034
| 1.70052
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05508
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 79.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 462.5907
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 462.5907
| 37.517132
| 62.533512
| 74.694756
| 9.751966
| 71.964966
| 5.065188
| 0
| 0
| 0
| 201.06319
| 0
| 40.543346
| 9.706819
| 54.766644
| 0
| 51.479984
| 33.712444
| 114.22012
| 108.90952
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 693
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCCOC
|
BACE_694
| 1
|
Test
| 7.30103
| 429.45969
| 4.2203
| 4
| 0
| 9
| 31
| 1
| 1
| 3
| 77.150002
| 80.084999
| 114.6454
| 50.363998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 3
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.586
| 0
| 8.1602
| 0
| 8.146401
| 26.281401
| -2.25
| 0
| 0
| 2.0254
| 7.0652
| 0
| -0.4531
| 0
| 9.3729
| 0
| 0
| 0
| 0
| 0
| 0
| 6.4243
| 0
| 2.7883
| 0
| 0
| 0
| 0
| 0
| 16.5634
| 14.2639
| 0
| 0
| 0
| 30.0467
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.793
| 0
| 2.7201
| 0
| 4.0732
| 3.2852
| -2.25
| 0
| 0
| 1.0127
| 1.7663
| 0
| -0.4531
| 0
| 9.3729
| 0
| 0
| 0
| 0
| 0
| 0
| 6.4243
| 0
| 2.7883
| 0
| 0
| 0
| 0
| 0
| 16.5634
| 7.1319
| 0
| 0
| 0
| 15.0234
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 158
| 490
| 187
| 438
| 51
| 21.265547
| 1.832512
| 1.985728
| 0.216851
| 2,812
| 6.047312
| 29.022411
| 20
| 3.035359
| 0.229514
| 2,036.9507
| 124.17592
| 160.26256
| 69.5
| 11,569
| 21,241
| 38.089489
| 10
| 11,452
| 37,795
| 181.41936
| 118
| 1,966
| 188
| 42.652313
| 6.293037
| 4.263816
| 808
| 391
| 12.612904
| 1.898023
| 17.424625
| 9.830617
| 7.110323
| 5.071265
| 3.394008
| 2.085673
| 0.562085
| 0.297897
| 0.154572
| 0.081795
| 0.042962
| 0.022188
| 2,325.0667
| 126.26157
| 4.294224
| 180
| 0.893692
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.411958
| 0.330949
| 0.172842
| 0.212121
| 0.086957
| 0.061002
| 0.036966
| 0.02485
| 0.02104
| 0.01572
| 0.01177
| 0.010029
| 0.006648
| 0.480455
| 12,796
| 71.777298
| 124.17592
| 94.899086
| 0
| 0
| 18.25
| 6
| 63
| 0
| 0
| 54
| 0
| 0
| 0
| 32
| 0
| 0
| 54
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,233.9644
| 2,236.1846
| 2,232.1985
| 2,826.7686
| 2,977.5686
| 2.093135
| 2.091425
| 2.094274
| 1.717452
| 1.644977
| 17
| 9
| 0.888889
| 1.665212
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.288477
| 22.43251
| 14.879083
| 13.221214
| 10.879917
| 8.729959
| 6.088493
| 0.723629
| 0.450881
| 0.287418
| 0.175483
| 0.110506
| 0.06841
| 4.048278
| 278.18408
| 25.504347
| 11.841005
| 8.973033
| 9.741841
| 0.572486
| 0.333008
| 0.182789
| 0.103149
| 80.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 524.3847
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 524.3847
| 53.762634
| 79.99939
| 66.951912
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 255.45982
| 10.004236
| 40.543346
| 9.706819
| 36.484203
| 0
| 60.357277
| 33.42374
| 127.90148
| 156.71181
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 694
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\CCO
|
BACE_695
| 1
|
Test
| 7.30103
| 401.40649
| 3.3556
| 4
| 1
| 7
| 29
| 1
| 1
| 3
| 88.150002
| 79.084999
| 105.2932
| 46.694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 2
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6054
| 0
| 3.8572
| 0
| 7.435
| 25.469601
| -2.2768
| 0
| 0
| 1.8949
| 6.6661
| 0
| -0.5185
| 0
| 9.2515
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2985
| 0
| 2.717
| 0
| 0
| 0
| 0
| 13.6078
| 16.3165
| 5.9725
| 0
| 0
| 0
| 29.754999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6054
| 0
| 1.9286
| 0
| 3.7175
| 3.1837
| -2.2768
| 0
| 0
| 0.9475
| 1.6665
| 0
| -0.5185
| 0
| 9.2515
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2985
| 0
| 2.717
| 0
| 0
| 0
| 0
| 13.6078
| 16.3165
| 5.9725
| 0
| 0
| 0
| 14.8775
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 474
| 179
| 426
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 65.5
| 9,217
| 17,675
| 30.846611
| 10
| 9,102
| 32,921
| 153.79311
| 99
| 1,589
| 148
| 44.714485
| 6.201955
| 4.273046
| 661
| 320
| 11.034483
| 1.633769
| 15.756483
| 8.949922
| 6.487577
| 4.647779
| 3.123022
| 1.93257
| 0.543327
| 0.288707
| 0.147445
| 0.077463
| 0.040559
| 0.021006
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.866121
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 88.399086
| 0
| 0
| 17.25
| 6
| 60
| 0
| 0
| 54
| 0
| 0
| 0
| 30
| 0
| 0
| 52
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,746.3334
| 1,748.3199
| 1,744.6449
| 2,232.5022
| 2,359.741
| 2.20137
| 2.199335
| 2.202816
| 1.79001
| 1.709853
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05508
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 79.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 467.2771
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 467.2771
| 36.619637
| 96.637894
| 65.136002
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 200.67261
| 16.638498
| 40.543346
| 9.706819
| 36.484203
| 0
| 51.488575
| 46.431667
| 84.704376
| 123.83948
| 31.029167
| 3.271739
| 16.168497
| 0
| 6.970751
| 695
|
FC(F)(F)CCCc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_722
| 1
|
Test
| 7.221849
| 441.39441
| 5.2814
| 3
| 0
| 8
| 31
| 1
| 1
| 3
| 67.919998
| 95.834999
| 103.0316
| 46.266998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5294
| 0
| 4.1854
| 0
| 0
| 24.7232
| -2.336
| 0
| 0
| 1.6952
| 6.3013
| 0
| -4.1945
| 0
| 9.2083
| 0
| 0
| 0
| 0
| 0
| 0
| 6.229
| 0
| 2.6308
| 0
| 0
| 0
| 0
| 0
| 16.335501
| 5.9289
| 0
| 0
| 0
| 76.138496
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5294
| 0
| 1.3951
| 0
| 0
| 3.0904
| -2.336
| 0
| 0
| 0.8476
| 1.5753
| 0
| -2.0972
| 0
| 9.2083
| 0
| 0
| 0
| 0
| 0
| 0
| 6.229
| 0
| 2.6308
| 0
| 0
| 0
| 0
| 0
| 16.335501
| 5.9289
| 0
| 0
| 0
| 15.2277
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 164
| 598
| 193
| 493
| 51
| 20.572401
| 1.754717
| 1.94182
| 0.220474
| 2,730
| 5.870968
| 28.796389
| 23
| 2.812889
| 0.221223
| 8,597.0146
| 125.88841
| 159.45352
| 73
| 11,229
| 23,891
| 35.311134
| 12
| 11,088
| 49,636
| 176.12903
| 115
| 1,895
| 139
| 65.277611
| 6.189414
| 5.496279
| 719
| 350
| 11.290322
| 1.858481
| 16.495569
| 9.37749
| 7.116572
| 5.007768
| 3.406526
| 2.106007
| 0.532115
| 0.284166
| 0.145236
| 0.08077
| 0.043121
| 0.022404
| 2,243.0667
| 121.80859
| 4.127053
| 180
| 0.852499
| 9.5
| 4.444445
| 3.361111
| 2.002222
| 1.514445
| 1.048209
| 0.651077
| 0.539194
| 0.455941
| 0.316198
| 0.287879
| 0.090703
| 0.065904
| 0.038504
| 0.029124
| 0.022787
| 0.017134
| 0.015406
| 0.013027
| 0.0102
| 0.580467
| 11,947
| 72.902428
| 125.88841
| 93.820663
| 0
| 0
| 20
| 6
| 30
| 0
| 0
| 144
| 0
| 0
| 0
| 7
| 0
| 0
| 91
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 98
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,218.9644
| 2,222.8372
| 2,214.0344
| 2,865.4333
| 3,059.832
| 2.097401
| 2.094611
| 2.100617
| 1.698087
| 1.610418
| 15
| 8
| 0.875
| 1.707098
| 22.81119
| 14.52553
| 14.471214
| 10.70314
| 8.61446
| 6.131038
| 22.81119
| 14.52553
| 14.471214
| 10.70314
| 8.61446
| 5.931054
| 0.735845
| 0.440168
| 0.295331
| 0.172631
| 0.109044
| 0.066641
| 3.939541
| 283.08566
| 25.331141
| 10.318616
| 8.868899
| 8.431687
| 0.597755
| 0.324783
| 0.173011
| 0.097908
| 95.833336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 483.50195
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 483.50195
| 38.681084
| 62.533512
| 56.947674
| 9.751966
| 107.73795
| 5.065188
| 0
| 0
| 0
| 202.78458
| 0
| 40.543346
| 9.706819
| 90.539619
| 0
| 51.479984
| 33.712444
| 115.38407
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 8.692145
| 722
|
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_749
| 1
|
Test
| 7.154902
| 429.3407
| 3.8733
| 4
| 0
| 7
| 30
| 1
| 1
| 3
| 77.150002
| 96.084999
| 94.644096
| 43.234001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 7
| 2
| 0
| 0
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.3599
| 0
| 0.1505
| 0
| 0
| 17.7999
| -4.4207
| 0
| 0
| 1.2285
| 3.4973
| 0
| -0.9906
| 0
| 8.9478
| 0
| 0
| 0
| 0
| 0
| 0
| 5.8674
| 0
| 2.4126
| 0
| 0
| 0
| 0
| 0
| 15.837
| 12.4577
| 0
| 0
| 0
| 76.5271
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.3599
| 0
| 0.1505
| 0
| 0
| 2.5428
| -2.2104
| 0
| 0
| 0.6143
| 0.6995
| 0
| -0.9906
| 0
| 8.9478
| 0
| 0
| 0
| 0
| 0
| 0
| 5.8674
| 0
| 2.4126
| 0
| 0
| 0
| 0
| 0
| 15.837
| 6.2288
| 0
| 0
| 0
| 15.3054
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 158
| 626
| 189
| 504
| 52
| 19.997036
| 1.756098
| 1.947542
| 0.223623
| 2,387
| 5.487356
| 27.746798
| 22
| 2.817856
| 0.21195
| 6,390.2163
| 121.98857
| 151.28996
| 72
| 9,829
| 21,776
| 31.16
| 12
| 9,673
| 47,073
| 159.13333
| 103
| 1,684
| 132
| 70.105789
| 6.089126
| 4.370962
| 643
| 313
| 10.433333
| 1.72
| 15.489604
| 8.546569
| 6.294754
| 4.451112
| 2.953478
| 1.841718
| 0.51632
| 0.26708
| 0.133931
| 0.070653
| 0.036918
| 0.018793
| 1,912.3667
| 107.20239
| 3.426718
| 180
| 0.801241
| 8.5
| 4.888889
| 3.298611
| 2.255556
| 1.625556
| 1.119138
| 0.790852
| 0.465624
| 0.42564
| 0.107336
| 0.265625
| 0.104019
| 0.063435
| 0.043376
| 0.030671
| 0.023811
| 0.020278
| 0.012934
| 0.013301
| 0.005111
| 0.577451
| 9,694
| 71.098709
| 121.98857
| 92.797462
| 0
| 0
| 20
| 6
| 48
| 0
| 0
| 129
| 0
| 0
| 0
| 22
| 0
| 0
| 112
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 96
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,839.2322
| 1,843.3185
| 1,834.6321
| 2,738.6702
| 2,981.6511
| 2.292616
| 2.288668
| 2.296609
| 1.633436
| 1.520131
| 14
| 7
| 1
| 1.778856
| 22.051678
| 14.145609
| 13.507307
| 10.858464
| 8.505373
| 6.386751
| 22.051678
| 14.145609
| 13.507307
| 10.858464
| 8.505373
| 6.186767
| 0.735056
| 0.44205
| 0.28739
| 0.172357
| 0.106317
| 0.066524
| 3.816155
| 275.30612
| 24.350315
| 10.101171
| 7.667804
| 8.19889
| 0.594506
| 0.340292
| 0.180165
| 0.106623
| 96.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 445.53094
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 445.53094
| 32.455311
| 58.536354
| 56.947674
| 19.503931
| 51.036274
| 15.810551
| 36.036945
| 0
| 17.775217
| 157.4287
| 9.751966
| 40.543346
| 63.518978
| 36.484203
| 0
| 25.739992
| 39.612499
| 45.19006
| 102.31517
| 53.889072
| 8.951914
| 7.98017
| 4.582838
| 6.970751
| 749
|
Fc1ccc(cc1OCC(F)F)[C@]1(N=C(N)N(C)C1=O)c1cc(C)c(OC(F)F)cc1
|
BACE_750
| 1
|
Test
| 7.154902
| 443.36719
| 4.3595
| 4
| 0
| 7
| 31
| 1
| 1
| 3
| 77.150002
| 97.751999
| 99.685303
| 45.069
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 6
| 2
| 0
| 0
| 2
| 6
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.9761
| 0
| 0.1718
| 0
| 0
| 15.93
| -4.3543
| 0
| 0
| 1.3349
| 5.4433
| 0
| -0.9456
| 0
| 9.0715
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0089
| 0
| 2.4748
| 0
| 0
| 0
| 0
| 0
| 16.1336
| 12.8752
| 0
| 0
| 0
| 77.866402
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4881
| 0
| 0.1718
| 0
| 0
| 2.655
| -2.1771
| 0
| 0
| 0.6675
| 0.9072
| 0
| -0.9456
| 0
| 9.0715
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0089
| 0
| 2.4748
| 0
| 0
| 0
| 0
| 0
| 16.1336
| 6.4376
| 0
| 0
| 0
| 15.5733
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 164
| 634
| 197
| 515
| 55
| 20.402502
| 1.730233
| 1.931207
| 0.22139
| 2,562
| 5.509677
| 28.399448
| 23
| 2.827869
| 0.20525
| 15,269.291
| 128.89737
| 157.54138
| 74
| 10,511
| 22,887
| 31.51717
| 13
| 10,316
| 48,504
| 165.29033
| 107
| 1,807
| 133
| 71.821663
| 6.200426
| 4.376795
| 664
| 324
| 10.451612
| 1.685744
| 16.412254
| 8.963236
| 6.750653
| 4.762614
| 3.178564
| 2.037
| 0.529428
| 0.271613
| 0.137768
| 0.072161
| 0.03784
| 0.0194
| 2,058.3999
| 111.78036
| 3.423919
| 180
| 0.81484
| 9
| 5.333334
| 3.486111
| 2.606667
| 1.792222
| 1.297143
| 0.837727
| 0.535415
| 0.42564
| 0.140394
| 0.272727
| 0.108844
| 0.063384
| 0.047394
| 0.0309
| 0.024945
| 0.019482
| 0.01409
| 0.012519
| 0.006382
| 0.594285
| 10,390
| 74.428146
| 128.89737
| 95.261559
| 0
| 0
| 20.5
| 6
| 48
| 0
| 0
| 129
| 0
| 0
| 0
| 22
| 0
| 0
| 112
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 96
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,980.7976
| 1,985.0287
| 1,976.0404
| 2,913.606
| 3,165.4597
| 2.340657
| 2.336783
| 2.34457
| 1.686555
| 1.5728
| 14
| 7
| 1
| 1.820325
| 22.921921
| 14.556293
| 14.036998
| 11.328087
| 8.805765
| 6.888618
| 22.921921
| 14.556293
| 14.036998
| 11.328087
| 8.805765
| 6.688633
| 0.739417
| 0.4411
| 0.286469
| 0.171638
| 0.104831
| 0.066886
| 3.837521
| 290.98215
| 25.331141
| 10.318616
| 7.619358
| 8.431687
| 0.598062
| 0.345274
| 0.181583
| 0.110516
| 97.75
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 471.72806
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 471.72806
| 42.475998
| 49.956356
| 56.947674
| 19.503931
| 53.682526
| 15.810551
| 36.036945
| 0
| 17.775217
| 179.53888
| 9.751966
| 40.543346
| 63.518978
| 36.484203
| 0
| 25.739992
| 43.699444
| 78.062386
| 91.553009
| 53.889072
| 8.951914
| 7.98017
| 4.582838
| 6.970751
| 750
|
FCCCC(=O)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_778
| 1
|
Test
| 7.09691
| 419.397
| 3.7484
| 4
| 0
| 8
| 30
| 1
| 1
| 3
| 84.989998
| 87.251999
| 103.271
| 46.535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 8
| 1
| 0
| 0
| 3
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5247
| 0
| 4.3033
| 0
| 0
| 23.9737
| -2.3254
| 0
| 0
| 2.6406
| 5.5984
| 0
| -0.6974
| 0
| 9.1789
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1771
| 0
| 2.6165
| 0
| 0
| 0
| 0
| 0
| 32.027302
| 5.9206
| 0
| 0
| 0
| 46.448002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5247
| 0
| 1.4344
| 0
| 0
| 2.9967
| -2.3254
| 0
| 0
| 0.8802
| 1.3996
| 0
| -0.6974
| 0
| 9.1789
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1771
| 0
| 2.6165
| 0
| 0
| 0
| 0
| 0
| 16.0137
| 5.9206
| 0
| 0
| 0
| 15.4827
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 536
| 187
| 455
| 52
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,410
| 5.54023
| 27.817141
| 21
| 2.830868
| 0.21462
| 2,846.1331
| 121.49265
| 151.55536
| 69
| 9,927
| 20,005
| 31.533333
| 11
| 9,781
| 39,330
| 160.66667
| 104
| 1,700
| 148
| 58.122189
| 6.200041
| 4.315059
| 684
| 332
| 11.066667
| 1.622222
| 16.147888
| 9.178375
| 6.74398
| 4.8771
| 3.251081
| 2.007222
| 0.538263
| 0.286824
| 0.146608
| 0.077414
| 0.040639
| 0.020909
| 1,951.2
| 109.37929
| 3.568666
| 180
| 0.860473
| 7.5
| 4.666667
| 3.361111
| 2.042222
| 1.410278
| 1.048209
| 0.747449
| 0.411958
| 0.340949
| 0.143967
| 0.234375
| 0.101449
| 0.064637
| 0.038532
| 0.026609
| 0.023294
| 0.019165
| 0.01177
| 0.011365
| 0.006544
| 0.531197
| 9,921
| 70.768692
| 121.49265
| 91.79409
| 0
| 0
| 18.5
| 6
| 51
| 0
| 0
| 84
| 0
| 0
| 0
| 24
| 0
| 0
| 74
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,928.3572
| 1,930.9703
| 1,925.5995
| 2,466.9155
| 2,616.3271
| 2.198281
| 2.195945
| 2.200408
| 1.788655
| 1.704737
| 15
| 8
| 0.875
| 1.762993
| 21.88854
| 14.289766
| 13.031892
| 10.913707
| 8.646426
| 6.313365
| 21.88854
| 14.289766
| 13.031892
| 10.913707
| 8.646426
| 6.11338
| 0.729618
| 0.446555
| 0.283302
| 0.173233
| 0.10808
| 0.06718
| 3.847874
| 273.75452
| 24.465645
| 10.626605
| 7.731903
| 8.666225
| 0.582839
| 0.346136
| 0.188123
| 0.10778
| 87.25
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 472.0415
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 472.0415
| 41.676003
| 62.533512
| 80.53936
| 9.751966
| 53.393822
| 5.065188
| 0
| 0
| 0
| 219.08165
| 0
| 76.500153
| 9.706819
| 36.484203
| 0
| 42.899986
| 35.481865
| 95.541695
| 120.52161
| 31.029167
| 8.925095
| 7.98017
| 0
| 6.970751
| 778
|
FCCC[C@@H](F)c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_779
| 1
|
Test
| 7.09691
| 423.40399
| 4.5783
| 3
| 0
| 8
| 30
| 2
| 2
| 3
| 67.919998
| 87.917999
| 102.3075
| 46.358002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5422
| 0
| 4.5516
| 0
| 0
| 24.355
| -2.4028
| 0
| 0
| 1.7016
| 5.8372
| 0
| -0.6771
| 0
| 9.2212
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2272
| 0
| 2.639
| 0
| 0
| 0
| 0
| 0
| 16.343599
| 5.9446
| 0
| 0
| 0
| 66.078102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5422
| 0
| 1.5172
| 0
| 0
| 3.0444
| -1.2014
| 0
| 0
| 0.8508
| 1.4593
| 0
| -0.6771
| 0
| 9.2212
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2272
| 0
| 2.639
| 0
| 0
| 0
| 0
| 0
| 16.343599
| 5.9446
| 0
| 0
| 0
| 16.519501
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 542
| 187
| 446
| 52
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,410
| 5.54023
| 27.817141
| 21
| 2.830868
| 0.21462
| 2,846.1331
| 121.49265
| 151.55536
| 69.5
| 9,927
| 20,024
| 31.533333
| 11
| 9,781
| 39,435
| 160.66667
| 104
| 1,700
| 148
| 60.359138
| 6.531145
| 4.319249
| 684
| 332
| 11.066667
| 1.622222
| 16.194956
| 9.285839
| 6.871673
| 4.994603
| 3.343268
| 2.074929
| 0.539832
| 0.290182
| 0.149384
| 0.079279
| 0.041791
| 0.021614
| 1,951.2
| 109.37929
| 3.568666
| 180
| 0.870547
| 7.5
| 4.666667
| 3.361111
| 2.042222
| 1.410278
| 1.048209
| 0.747449
| 0.411958
| 0.340949
| 0.143967
| 0.234375
| 0.101449
| 0.064637
| 0.038532
| 0.026609
| 0.023294
| 0.019165
| 0.01177
| 0.011365
| 0.006544
| 0.531197
| 9,921
| 70.768692
| 121.49265
| 92.082771
| 0
| 0
| 18.75
| 6
| 30
| 0
| 0
| 105
| 0
| 0
| 0
| 7
| 0
| 0
| 62
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 61
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,936.8154
| 1,939.9819
| 1,933.0483
| 2,509.3354
| 2,676.1404
| 2.190769
| 2.187965
| 2.193771
| 1.764534
| 1.674218
| 15
| 8
| 0.875
| 1.762993
| 21.88854
| 14.289766
| 13.031892
| 10.913707
| 8.646426
| 6.313365
| 21.88854
| 14.289766
| 13.031892
| 10.913707
| 8.646426
| 6.11338
| 0.729618
| 0.446555
| 0.283302
| 0.173233
| 0.10808
| 0.06718
| 3.847874
| 273.75452
| 24.407978
| 10.587288
| 7.69983
| 8.61381
| 0.582839
| 0.346136
| 0.188123
| 0.10778
| 87.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.566667
| -1.647059
| 0.176471
| 479.30237
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 479.30237
| 43.263924
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 248.05757
| 0
| 58.561817
| 27.72529
| 36.484203
| 0
| 42.899986
| 42.57748
| 89.019829
| 131.47905
| 32.332047
| 3.271739
| 7.98017
| 0
| 6.970751
| 779
|
FC(F)Oc1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_780
| 1
|
Test
| 7.09691
| 345.34329
| 3.6573
| 3
| 0
| 4
| 25
| 1
| 1
| 3
| 67.919998
| 68.084999
| 88.445297
| 41.035
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2871
| 0
| 0
| 0
| 0
| 25.651501
| -2.2323
| 0
| 0
| 1.8904
| 6.3696
| 0
| -0.4685
| 0
| 9.1085
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1828
| 0
| 2.6898
| 0
| 0
| 0
| 0
| 0
| 15.9352
| 6.1491
| 0
| 0
| 0
| 29.962799
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6436
| 0
| 0
| 0
| 0
| 3.2064
| -2.2323
| 0
| 0
| 0.9452
| 1.5924
| 0
| -0.4685
| 0
| 9.1085
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1828
| 0
| 2.6898
| 0
| 0
| 0
| 0
| 0
| 15.9352
| 6.1491
| 0
| 0
| 0
| 14.9814
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 134
| 424
| 163
| 390
| 45
| 17.106665
| 1.796407
| 1.982317
| 0.241778
| 1,382
| 4.606667
| 23.492743
| 20
| 2.524108
| 0.21276
| 869.52057
| 95.766342
| 117.05296
| 56.5
| 5,825
| 11,220
| 19.9072
| 10
| 5,762
| 20,958
| 110.56
| 73
| 939
| 91
| 38.529724
| 5.992664
| 4.249496
| 452
| 216
| 8.64
| 1.2832
| 13.740355
| 7.60942
| 5.769388
| 4.240375
| 2.866123
| 1.756076
| 0.549614
| 0.28183
| 0.144235
| 0.075721
| 0.039807
| 0.020419
| 1,071.8667
| 71.651619
| 2.773643
| 180
| 0.845491
| 6.5
| 4.222222
| 3.111111
| 2.042222
| 1.201945
| 0.824535
| 0.410608
| 0.236843
| 0.195008
| 0.037241
| 0.240741
| 0.105556
| 0.069136
| 0.045383
| 0.02671
| 0.024986
| 0.018664
| 0.013932
| 0.013001
| 0.004138
| 0.558107
| 4,765
| 58.689972
| 95.766342
| 75.564972
| 0
| 0
| 14.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,069.4048
| 1,071.0624
| 1,067.9375
| 1,452.9888
| 1,555.3142
| 2.32171
| 2.318854
| 2.323845
| 1.794031
| 1.695829
| 11
| 6
| 0.833333
| 1.810697
| 18.189871
| 11.857915
| 11.153395
| 9.455976
| 7.592499
| 5.567492
| 18.189871
| 11.857915
| 11.153395
| 9.455976
| 7.592499
| 5.367507
| 0.727595
| 0.439182
| 0.278835
| 0.168857
| 0.105451
| 0.066266
| 3.413773
| 218.38257
| 19.638626
| 7.861708
| 5.676935
| 6.175726
| 0.594074
| 0.35865
| 0.200599
| 0.118145
| 68.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25
| 27
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.68
| -1.647059
| 0.176471
| 391.81046
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 391.81046
| 35.638725
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 168.19086
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 60.059982
| 26.53945
| 78.062386
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 780
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCC
|
BACE_800
| 1
|
Test
| 7.045757
| 373.39639
| 4.5697
| 3
| 0
| 6
| 27
| 1
| 1
| 3
| 67.919998
| 71.084999
| 97.647301
| 44.705002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.2814
| 0
| 5.604
| 0
| 0
| 26.5826
| -2.2436
| 0
| 0
| 2.0561
| 7.4709
| 0
| -0.3958
| 0
| 9.297
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3866
| 0
| 2.7859
| 0
| 0
| 0
| 0
| 0
| 16.3666
| 6.0017
| 0
| 0
| 0
| 29.7565
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.1407
| 0
| 2.802
| 0
| 0
| 3.3228
| -2.2436
| 0
| 0
| 1.0281
| 1.8677
| 0
| -0.3958
| 0
| 9.297
| 0
| 0
| 0
| 0
| 0
| 0
| 6.3866
| 0
| 2.7859
| 0
| 0
| 0
| 0
| 0
| 16.3666
| 6.0017
| 0
| 0
| 0
| 14.8782
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 142
| 432
| 171
| 399
| 47
| 18.492958
| 1.810056
| 1.983622
| 0.23254
| 1,764
| 5.025641
| 25.29792
| 20
| 2.666719
| 0.215679
| 938.99518
| 105.41835
| 130.84541
| 60.5
| 7,345
| 13,571
| 25.061728
| 10
| 7,248
| 24,020
| 130.66667
| 84
| 1,260
| 111
| 38.827869
| 6.150534
| 4.246809
| 545
| 263
| 9.740741
| 1.434842
| 15.154569
| 8.664097
| 6.397841
| 4.620741
| 3.202243
| 1.949267
| 0.56128
| 0.298762
| 0.15233
| 0.079668
| 0.042697
| 0.021902
| 1,389.6
| 86.250343
| 3.02202
| 180
| 0.896286
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.905351
| 0.53823
| 0.354513
| 0.220633
| 0.082645
| 0.241379
| 0.095238
| 0.066194
| 0.040046
| 0.027494
| 0.023825
| 0.017941
| 0.013635
| 0.010506
| 0.006887
| 0.536259
| 6,613
| 63.206039
| 105.41835
| 81.691978
| 0
| 0
| 15.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,391.7024
| 1,393.5034
| 1,390.1144
| 1,809.7354
| 1,921.1377
| 2.245837
| 2.243488
| 2.247567
| 1.797292
| 1.710438
| 13
| 7
| 0.857143
| 1.778414
| 19.604084
| 12.879083
| 11.807001
| 9.860914
| 8.101641
| 5.757308
| 19.604084
| 12.879083
| 11.807001
| 9.860914
| 8.101641
| 5.557324
| 0.726077
| 0.444106
| 0.281119
| 0.170016
| 0.108022
| 0.066159
| 3.611565
| 239.00121
| 21.587862
| 9.135336
| 6.716441
| 7.304162
| 0.583225
| 0.347716
| 0.196904
| 0.111674
| 71.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 29
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.62963
| -1.647059
| 0.176471
| 444.53894
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 444.53894
| 44.537449
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 212.02063
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 66.235069
| 29.263084
| 121.89215
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 800
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCCC
|
BACE_801
| 1
|
Test
| 7.045757
| 401.44958
| 5.4821
| 3
| 0
| 8
| 29
| 1
| 1
| 3
| 67.919998
| 74.084999
| 106.8493
| 48.375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.5569
| 0
| 12.5894
| 0
| 0
| 27.3496
| -2.2238
| 0
| 0
| 2.1675
| 7.8171
| 0
| -0.35
| 0
| 9.43
| 0
| 0
| 0
| 0
| 0
| 0
| 6.5202
| 0
| 2.8518
| 0
| 0
| 0
| 0
| 0
| 16.660601
| 6.0863
| 0
| 0
| 0
| 30.086201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.2784
| 0
| 3.1473
| 0
| 0
| 3.4187
| -2.2238
| 0
| 0
| 1.0837
| 1.9543
| 0
| -0.35
| 0
| 9.43
| 0
| 0
| 0
| 0
| 0
| 0
| 6.5202
| 0
| 2.8518
| 0
| 0
| 0
| 0
| 0
| 16.660601
| 6.0863
| 0
| 0
| 0
| 15.0431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 150
| 440
| 179
| 407
| 49
| 19.879253
| 1.82199
| 1.984747
| 0.224285
| 2,230
| 5.492611
| 27.135094
| 20
| 2.805368
| 0.220811
| 1,369.9219
| 114.95968
| 145.19191
| 64.5
| 9,217
| 16,345
| 30.846611
| 10
| 9,102
| 27,594
| 153.79311
| 99
| 1,589
| 148
| 39.654778
| 6.253029
| 4.247664
| 661
| 320
| 11.034483
| 1.633769
| 16.568783
| 9.664097
| 7.104948
| 5.151072
| 3.492692
| 2.173059
| 0.571337
| 0.311745
| 0.161476
| 0.085851
| 0.04536
| 0.02362
| 1,799.3334
| 104.23069
| 3.508567
| 180
| 0.935235
| 7
| 4
| 3.111111
| 1.922222
| 1.292222
| 0.92576
| 0.581633
| 0.399613
| 0.305324
| 0.143967
| 0.225806
| 0.090909
| 0.063492
| 0.038444
| 0.025844
| 0.022042
| 0.017107
| 0.012891
| 0.010528
| 0.006856
| 0.507064
| 9,152
| 67.588287
| 114.95968
| 87.691978
| 0
| 0
| 16.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,803.3334
| 1,805.2777
| 1,801.6245
| 2,255.8154
| 2,376.2947
| 2.143972
| 2.142065
| 2.145369
| 1.768795
| 1.6937
| 15
| 8
| 0.875
| 1.731767
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 6.028976
| 21.018297
| 13.879083
| 12.514108
| 10.379917
| 8.376405
| 5.828992
| 0.724769
| 0.447712
| 0.284412
| 0.172999
| 0.108784
| 0.067
| 3.823441
| 259.05511
| 23.54348
| 10.463674
| 7.816867
| 8.494871
| 0.577485
| 0.338732
| 0.187455
| 0.107387
| 74.083336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 497.26743
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 497.26743
| 53.436172
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 255.85039
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 70.684433
| 33.712444
| 165.72192
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 801
|
Fc1ccc(cc1OCCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_822
| 1
|
Test
| 7
| 439.40341
| 4.4032
| 4
| 0
| 9
| 31
| 1
| 1
| 3
| 77.150002
| 91.251999
| 104.1931
| 46.994999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 7
| 1
| 0
| 0
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4975
| 0
| 7.0771
| 0
| 0
| 19.459801
| -2.3407
| 0
| 0
| 1.5662
| 5.1239
| 0
| -0.7821
| 0
| 9.1626
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1271
| 0
| 2.5789
| 0
| 0
| 0
| 0
| 0
| 16.2314
| 13.9165
| 0
| 0
| 0
| 63.9519
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4975
| 0
| 1.7693
| 0
| 0
| 2.78
| -2.3407
| 0
| 0
| 0.7831
| 1.0248
| 0
| -0.7821
| 0
| 9.1626
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1271
| 0
| 2.5789
| 0
| 0
| 0
| 0
| 0
| 16.2314
| 6.9582
| 0
| 0
| 0
| 15.988
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 580
| 191
| 482
| 53
| 20.977865
| 1.797102
| 1.967385
| 0.218333
| 2,698
| 5.802151
| 28.752415
| 21
| 2.945142
| 0.218266
| 3,886.1509
| 126.11301
| 159.03659
| 72.5
| 11,085
| 22,622
| 35.494278
| 11
| 10,932
| 45,120
| 174.06451
| 113
| 1,893
| 171
| 63.383377
| 6.275361
| 4.331553
| 754
| 366
| 11.806452
| 1.735692
| 16.655609
| 9.469146
| 6.837215
| 4.871821
| 3.179383
| 1.955562
| 0.537278
| 0.286944
| 0.145473
| 0.076122
| 0.039252
| 0.019955
| 2,195.0667
| 119.20198
| 3.795643
| 180
| 0.860831
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.514445
| 1.137914
| 0.778699
| 0.424304
| 0.356574
| 0.168658
| 0.227273
| 0.099291
| 0.062238
| 0.041048
| 0.028574
| 0.024211
| 0.01854
| 0.011166
| 0.011143
| 0.006746
| 0.523484
| 11,650
| 72.82399
| 126.11301
| 95.991013
| 0
| 0
| 19.75
| 6
| 48
| 0
| 0
| 108
| 0
| 0
| 0
| 22
| 0
| 0
| 94
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 66
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,118.9644
| 2,122.6636
| 2,115.271
| 3,049.1238
| 3,289.5024
| 2.203739
| 2.200659
| 2.206423
| 1.603364
| 1.501537
| 16
| 8
| 1
| 1.734051
| 22.595648
| 14.789766
| 13.385446
| 11.172125
| 8.791266
| 6.475043
| 22.595648
| 14.789766
| 13.385446
| 11.172125
| 8.791266
| 6.275059
| 0.728892
| 0.448175
| 0.284797
| 0.174564
| 0.108534
| 0.067474
| 3.965184
| 283.4093
| 25.388872
| 11.26121
| 8.241395
| 9.222884
| 0.580167
| 0.340928
| 0.182801
| 0.104193
| 91.25
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 494.05988
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 494.05988
| 48.798317
| 53.953518
| 56.947674
| 19.503931
| 51.036274
| 15.810551
| 0
| 0
| 17.775217
| 230.23439
| 9.751966
| 58.561817
| 27.482035
| 36.484203
| 0
| 25.739992
| 48.511223
| 89.019829
| 138.51161
| 36.094353
| 8.951914
| 7.98017
| 0
| 6.970751
| 822
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C[C@@H](CC)C
|
BACE_835
| 0
|
Test
| 6.958607
| 401.44958
| 5.2777
| 3
| 0
| 7
| 29
| 2
| 2
| 3
| 67.919998
| 74.417999
| 106.7969
| 48.375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 2
| 0
| 0
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.5928
| 0
| 6.1178
| 0
| 0
| 27.4725
| 0.203
| 0
| 0
| 2.1786
| 7.8658
| 0
| -0.3482
| 0
| 9.45
| 0
| 0
| 0
| 0
| 0
| 0
| 6.543
| 0
| 2.8596
| 0
| 0
| 0
| 0
| 0
| 16.714199
| 6.0965
| 0
| 0
| 0
| 30.1262
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.5309
| 0
| 3.0589
| 0
| 0
| 3.4341
| 0.1015
| 0
| 0
| 1.0893
| 1.9664
| 0
| -0.3482
| 0
| 9.45
| 0
| 0
| 0
| 0
| 0
| 0
| 6.543
| 0
| 2.8596
| 0
| 0
| 0
| 0
| 0
| 16.714199
| 6.0965
| 0
| 0
| 0
| 15.0631
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 442
| 182
| 410
| 50
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,180
| 5.369458
| 26.975681
| 21
| 2.808811
| 0.214795
| 2,486.0596
| 116.07141
| 144.60054
| 64.5
| 9,008
| 16,052
| 29.093935
| 11
| 8,878
| 27,202
| 150.34483
| 97
| 1,547
| 125
| 40.051033
| 6.27104
| 4.250039
| 618
| 300
| 10.344828
| 1.669441
| 16.731918
| 9.557943
| 7.365385
| 5.363154
| 3.431739
| 2.154081
| 0.576963
| 0.308321
| 0.163675
| 0.087921
| 0.043997
| 0.023162
| 1,749.3334
| 101.33432
| 3.391406
| 180
| 0.924962
| 8
| 4.222222
| 3.361111
| 2.002222
| 1.32
| 1.006576
| 0.659758
| 0.50922
| 0.295324
| 0.119784
| 0.258065
| 0.093827
| 0.067222
| 0.039259
| 0.025882
| 0.023966
| 0.01885
| 0.014977
| 0.009844
| 0.007046
| 0.551893
| 8,695
| 68.26284
| 116.07141
| 87.055061
| 0
| 0
| 16.75
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,753.3334
| 1,755.2777
| 1,751.6245
| 2,205.8154
| 2,326.2947
| 2.19541
| 2.193422
| 2.196866
| 1.805551
| 1.727765
| 14
| 7
| 1
| 1.766313
| 21.181435
| 13.77293
| 12.767447
| 10.596617
| 8.380982
| 6.051438
| 21.181435
| 13.77293
| 12.767447
| 10.596617
| 8.380982
| 5.851454
| 0.730394
| 0.444288
| 0.283721
| 0.173715
| 0.107448
| 0.066494
| 3.76188
| 262.10172
| 23.54348
| 10.002596
| 7.506597
| 8.120549
| 0.58783
| 0.346917
| 0.186378
| 0.106132
| 74.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 497.26743
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 497.26743
| 53.436172
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 255.85039
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 76.540794
| 27.856085
| 165.72192
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 835
|
Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_845
| 0
|
Test
| 6.920819
| 411.35019
| 3.7608
| 4
| 0
| 7
| 29
| 1
| 1
| 3
| 77.150002
| 88.251999
| 94.683899
| 43.325001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 7
| 1
| 0
| 0
| 2
| 5
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4244
| 0
| 1.4749
| 0
| 0
| 18.5804
| -2.3694
| 0
| 0
| 1.4026
| 4.3314
| 0
| -0.869
| 0
| 9.0123
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9636
| 0
| 2.4906
| 0
| 0
| 0
| 0
| 0
| 15.915
| 12.9853
| 0
| 0
| 0
| 62.294701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4244
| 0
| 0.7374
| 0
| 0
| 2.6543
| -2.3694
| 0
| 0
| 0.7013
| 0.8663
| 0
| -0.869
| 0
| 9.0123
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9636
| 0
| 2.4906
| 0
| 0
| 0
| 0
| 0
| 15.915
| 6.4926
| 0
| 0
| 0
| 15.5737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 572
| 183
| 474
| 51
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,160
| 5.320197
| 26.925997
| 21
| 2.808811
| 0.212509
| 2,480.0317
| 116.49495
| 144.326
| 68.5
| 8,921
| 18,992
| 28.858501
| 11
| 8,782
| 39,458
| 148.96552
| 96
| 1,536
| 129
| 61.833382
| 6.097068
| 4.337934
| 616
| 299
| 10.310345
| 1.626635
| 15.241396
| 8.469146
| 6.130108
| 4.421005
| 2.949237
| 1.829763
| 0.525565
| 0.273198
| 0.136225
| 0.071307
| 0.037332
| 0.01906
| 1,713.6666
| 99.268242
| 3.219178
| 180
| 0.819595
| 7.5
| 4.666667
| 3.298611
| 2.175556
| 1.514445
| 1.097098
| 0.731824
| 0.39155
| 0.320949
| 0.099072
| 0.241935
| 0.103704
| 0.064679
| 0.042658
| 0.029695
| 0.024934
| 0.019779
| 0.011865
| 0.011887
| 0.005828
| 0.551136
| 8,524
| 68.492577
| 116.49495
| 89.991013
| 0
| 0
| 18.75
| 6
| 48
| 0
| 0
| 102
| 0
| 0
| 0
| 22
| 0
| 0
| 88
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 60
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,662.8334
| 1,666.1564
| 1,659.3246
| 2,428.7363
| 2,632.5327
| 2.301188
| 2.297602
| 2.30455
| 1.669996
| 1.560359
| 14
| 7
| 1
| 1.784586
| 21.181435
| 13.789766
| 12.678339
| 10.672125
| 8.424276
| 6.272998
| 21.181435
| 13.789766
| 12.678339
| 10.672125
| 8.424276
| 6.073013
| 0.730394
| 0.444831
| 0.281741
| 0.172131
| 0.106636
| 0.066736
| 3.751015
| 263.32031
| 23.428288
| 9.925366
| 7.151872
| 8.018426
| 0.585696
| 0.34802
| 0.189114
| 0.110802
| 88.25
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.586207
| -1.647059
| 0.176471
| 441.33136
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 441.33136
| 39.899593
| 53.953518
| 56.947674
| 19.503931
| 51.036274
| 15.810551
| 0
| 0
| 17.775217
| 186.40462
| 9.751966
| 40.543346
| 45.500507
| 36.484203
| 0
| 25.739992
| 39.612499
| 45.19006
| 131.06732
| 43.538635
| 8.951914
| 7.98017
| 0
| 6.970751
| 845
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_896
| 0
|
Test
| 6.769551
| 331.31671
| 3.1711
| 3
| 0
| 4
| 24
| 1
| 1
| 3
| 67.919998
| 66.417999
| 83.404099
| 39.200001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 9
| 1
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5312
| 0
| 0
| 0
| 0
| 27.602501
| -2.2842
| 0
| 0
| 1.784
| 4.2978
| 0
| -0.5134
| 0
| 8.9848
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0414
| 0
| 2.6276
| 0
| 0
| 0
| 0
| 0
| 15.6387
| 5.8171
| 0
| 0
| 0
| 29.067699
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5312
| 0
| 0
| 0
| 0
| 3.0669
| -2.2842
| 0
| 0
| 0.892
| 1.4326
| 0
| -0.5134
| 0
| 8.9848
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0414
| 0
| 2.6276
| 0
| 0
| 0
| 0
| 0
| 15.6387
| 5.8171
| 0
| 0
| 0
| 14.5338
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128
| 416
| 155
| 379
| 42
| 16.701199
| 1.834395
| 2.00548
| 0.244696
| 1,265
| 4.583334
| 22.807283
| 19
| 2.527293
| 0.221859
| 343.97675
| 89.48658
| 111.19222
| 54.5
| 5,363
| 10,547
| 19.604166
| 9
| 5,327
| 20,149
| 105.41666
| 69
| 874
| 90
| 37.167221
| 5.881364
| 4.243662
| 437
| 208
| 8.666667
| 1.305556
| 12.817706
| 7.192753
| 5.313489
| 3.928873
| 2.641038
| 1.560794
| 0.534071
| 0.276644
| 0.139829
| 0.07413
| 0.038839
| 0.019757
| 975
| 67.78611
| 2.809845
| 180
| 0.829933
| 6
| 3.777778
| 2.923611
| 1.691111
| 1.035278
| 0.605714
| 0.388039
| 0.216435
| 0.195008
| 0.037241
| 0.230769
| 0.099415
| 0.06961
| 0.040265
| 0.025882
| 0.021633
| 0.021558
| 0.013527
| 0.013001
| 0.004138
| 0.535659
| 4,382
| 55.481239
| 89.48658
| 73.100868
| 0
| 0
| 14.25
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 974.25598
| 975.84186
| 972.849
| 1,340.6155
| 1,438.4025
| 2.265255
| 2.262335
| 2.267434
| 1.731349
| 1.633028
| 11
| 6
| 0.833333
| 1.762076
| 17.319626
| 11.447231
| 10.623705
| 8.986353
| 7.292108
| 5.065625
| 17.319626
| 11.447231
| 10.623705
| 8.986353
| 7.292108
| 4.865641
| 0.721651
| 0.440278
| 0.279571
| 0.169554
| 0.107237
| 0.065752
| 3.390556
| 204.0432
| 18.666847
| 7.635102
| 5.7004
| 5.93847
| 0.589462
| 0.35298
| 0.199608
| 0.113544
| 66.416664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24
| 26
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.708333
| -1.647059
| 0.176471
| 365.61334
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 365.61334
| 25.618038
| 71.11351
| 56.947674
| 9.751966
| 51.036274
| 5.065188
| 0
| 0
| 0
| 146.08069
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 60.059982
| 22.452505
| 45.19006
| 101.9246
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 896
|
FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_915
| 0
|
Test
| 6.69897
| 443.36719
| 3.1501
| 4
| 0
| 8
| 31
| 1
| 1
| 3
| 77.150002
| 97.834999
| 98.228996
| 45.069
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4487
| 0
| 1.0351
| 0
| 0
| 22.9347
| -2.371
| 0
| 0
| 1.4787
| 4.9909
| 0
| -4.5689
| 0
| 9.078301
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0509
| 0
| 2.5275
| 0
| 0
| 0
| 0
| 0
| 16.075899
| 13.364
| 0
| 0
| 0
| 74.348099
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4487
| 0
| 0.5175
| 0
| 0
| 2.8668
| -2.371
| 0
| 0
| 0.7393
| 1.2477
| 0
| -2.2845
| 0
| 9.078301
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0509
| 0
| 2.5275
| 0
| 0
| 0
| 0
| 0
| 16.075899
| 6.682
| 0
| 0
| 0
| 14.8696
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 164
| 630
| 193
| 517
| 51
| 20.572401
| 1.754717
| 1.94182
| 0.220474
| 2,730
| 5.870968
| 28.796389
| 23
| 2.812889
| 0.221223
| 8,597.0146
| 125.88841
| 159.45352
| 74
| 11,229
| 24,551
| 35.311134
| 12
| 11,088
| 52,428
| 176.12903
| 115
| 1,895
| 139
| 67.820717
| 6.148597
| 5.621279
| 719
| 350
| 11.290322
| 1.858481
| 16.196711
| 9.016736
| 6.688934
| 4.643384
| 3.057224
| 1.86087
| 0.522475
| 0.273234
| 0.136509
| 0.074893
| 0.038699
| 0.019796
| 2,243.0667
| 121.80859
| 4.127053
| 180
| 0.819703
| 9.5
| 4.444445
| 3.361111
| 2.002222
| 1.514445
| 1.048209
| 0.651077
| 0.539194
| 0.455941
| 0.316198
| 0.287879
| 0.090703
| 0.065904
| 0.038504
| 0.029124
| 0.022787
| 0.017134
| 0.015406
| 0.013027
| 0.0102
| 0.580467
| 11,947
| 72.902428
| 125.88841
| 94.728905
| 0
| 0
| 20.5
| 6
| 48
| 0
| 0
| 144
| 0
| 0
| 0
| 22
| 0
| 0
| 125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 98
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,139.4644
| 2,143.8157
| 2,134.7651
| 3,168.5212
| 3,439.6875
| 2.16939
| 2.165959
| 2.172618
| 1.539894
| 1.434954
| 15
| 8
| 0.875
| 1.707098
| 22.81119
| 14.52553
| 14.471214
| 10.70314
| 8.61446
| 6.131038
| 22.81119
| 14.52553
| 14.471214
| 10.70314
| 8.61446
| 5.931054
| 0.735845
| 0.440168
| 0.295331
| 0.172631
| 0.109044
| 0.066641
| 3.939541
| 283.08566
| 25.331141
| 10.318616
| 8.868899
| 8.431687
| 0.597755
| 0.324783
| 0.173011
| 0.097908
| 97.833336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.548387
| -1.647059
| 0.176471
| 471.98154
| 21.914885
| 0
| 0
| 0
| 0
| 0
| 0
| 450.06668
| 36.904675
| 62.533512
| 56.947674
| 41.418816
| 105.09169
| 10.130377
| 0
| 0
| 0
| 158.95482
| 9.751966
| 40.543346
| 9.706819
| 90.539619
| 0
| 34.319988
| 39.612499
| 67.104942
| 129.42915
| 31.029167
| 3.271739
| 7.98017
| 0
| 8.692145
| 915
|
FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
|
BACE_916
| 0
|
Test
| 6.69897
| 397.32361
| 3.9766
| 4
| 0
| 6
| 28
| 1
| 1
| 3
| 77.150002
| 86.917999
| 89.8731
| 41.490002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 8
| 2
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.3915
| 0
| 0
| 0
| 0
| 21.6467
| -4.792
| 0
| 0
| 1.3423
| 4.1938
| 0
| -0.8849
| 0
| 8.9298
| 0
| 0
| 0
| 0
| 0
| 0
| 5.8821
| 0
| 2.4524
| 0
| 0
| 0
| 0
| 0
| 15.7268
| 11.6714
| 0
| 0
| 0
| 58.909901
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.3915
| 0
| 0
| 0
| 0
| 2.7058
| -2.396
| 0
| 0
| 0.6712
| 1.0485
| 0
| -0.8849
| 0
| 8.9298
| 0
| 0
| 0
| 0
| 0
| 0
| 5.8821
| 0
| 2.4524
| 0
| 0
| 0
| 0
| 0
| 15.7268
| 5.8357
| 0
| 0
| 0
| 14.7275
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 148
| 566
| 177
| 469
| 48
| 18.898424
| 1.777778
| 1.963922
| 0.230031
| 1,958
| 5.179894
| 26.116962
| 21
| 2.677867
| 0.214335
| 2,183.9368
| 110.91112
| 137.59987
| 66.5
| 8,119
| 17,709
| 26.908163
| 11
| 8,003
| 37,629
| 139.85715
| 90
| 1,396
| 118
| 57.478722
| 6.025902
| 4.381941
| 570
| 276
| 9.857142
| 1.5
| 14.481883
| 7.979699
| 5.853799
| 4.21429
| 2.859008
| 1.722675
| 0.51721
| 0.26599
| 0.133041
| 0.071429
| 0.03713
| 0.018931
| 1,555.4667
| 93.213593
| 3.180134
| 180
| 0.79797
| 8
| 4
| 3.361111
| 2.002222
| 1.32
| 0.986168
| 0.63198
| 0.484529
| 0.230633
| 0.111519
| 0.266667
| 0.090909
| 0.070023
| 0.040044
| 0.026939
| 0.024654
| 0.019151
| 0.01563
| 0.009225
| 0.008578
| 0.563243
| 7,543
| 65.870995
| 110.91112
| 86.37558
| 0
| 0
| 18.25
| 6
| 48
| 0
| 0
| 102
| 0
| 0
| 0
| 22
| 0
| 0
| 86
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 56
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,497.7678
| 1,500.969
| 1,494.3832
| 2,234.4795
| 2,430.6064
| 2.301612
| 2.29781
| 2.305163
| 1.643029
| 1.531245
| 13
| 7
| 0.857143
| 1.777826
| 20.474327
| 13.234925
| 12.647875
| 9.968729
| 8.311947
| 5.878438
| 20.474327
| 13.234925
| 12.647875
| 9.968729
| 8.311947
| 5.678453
| 0.731226
| 0.441164
| 0.287452
| 0.168962
| 0.107947
| 0.066029
| 3.672951
| 251.09288
| 22.449923
| 9.276087
| 7.205586
| 7.437408
| 0.591562
| 0.33778
| 0.190257
| 0.107902
| 86.916664
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.607143
| -1.647059
| 0.176471
| 415.05347
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 415.05347
| 25.618038
| 62.533512
| 67.905113
| 19.503931
| 87.073219
| 10.130377
| 0
| 0
| 0
| 142.28929
| 0
| 50.295311
| 9.706819
| 72.521149
| 0
| 34.319988
| 39.612499
| 45.19006
| 96.227631
| 41.986607
| 3.271739
| 7.98017
| 0
| 13.941502
| 916
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#C
|
BACE_949
| 0
|
Test
| 6.585027
| 355.3381
| 4.2982
| 3
| 1
| 5
| 26
| 1
| 1
| 3
| 67.919998
| 72.584999
| 87.226196
| 41.543999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 1
| 0
| 1
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 8
| 1
| 0
| 1
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4942
| 0
| 0
| 7
| 0
| 23.4547
| -2.3121
| 0
| 3.5906
| 1.6487
| 5.5084
| 0
| -0.6435
| 0
| 8.9925
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0117
| 0
| 2.5792
| 0
| 0
| 0
| 0
| 0
| 15.7302
| 5.8163
| 0
| 0
| 0
| 29.1674
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4942
| 0
| 0
| 7
| 0
| 2.9318
| -2.3121
| 0
| 3.5906
| 0.8243
| 1.3771
| 0
| -0.6435
| 0
| 8.9925
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0117
| 0
| 2.5792
| 0
| 0
| 0
| 0
| 0
| 15.7302
| 5.8163
| 0
| 0
| 0
| 14.5837
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 138
| 448
| 167
| 413
| 46
| 17.799812
| 1.803468
| 1.982995
| 0.237024
| 1,572
| 4.836923
| 24.420916
| 20
| 2.66222
| 0.215385
| 786.32434
| 100.42558
| 124.01122
| 58.5
| 6,579
| 13,051
| 22.597633
| 10
| 6,497
| 25,119
| 120.92308
| 78
| 1,116
| 104
| 40.777203
| 6.029335
| 4.268489
| 499
| 240
| 9.230769
| 1.343195
| 13.817706
| 7.642112
| 5.672606
| 4.184322
| 2.79571
| 1.699009
| 0.53145
| 0.272933
| 0.138356
| 0.073409
| 0.038297
| 0.019529
| 1,225.7333
| 78.899681
| 2.898489
| 180
| 0.818798
| 7
| 4
| 3.111111
| 1.922222
| 1.264445
| 0.865351
| 0.50698
| 0.27388
| 0.210633
| 0.070299
| 0.25
| 0.097561
| 0.067633
| 0.041787
| 0.028099
| 0.024038
| 0.018777
| 0.013042
| 0.01239
| 0.006391
| 0.553327
| 5,686
| 60.874416
| 100.42558
| 78.691978
| 0
| 0
| 15.25
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,210.2202
| 1,211.9496
| 1,208.6925
| 1,611.0288
| 1,717.8926
| 2.298724
| 2.296111
| 2.300657
| 1.807816
| 1.714534
| 12
| 6
| 1
| 1.788006
| 18.896976
| 12.379083
| 11.426574
| 9.741342
| 7.801994
| 5.59632
| 18.896976
| 12.379083
| 11.426574
| 9.741342
| 7.801994
| 5.396336
| 0.726807
| 0.44211
| 0.278697
| 0.170901
| 0.106877
| 0.065809
| 3.516455
| 228.34177
| 20.612364
| 8.491295
| 6.199598
| 6.731756
| 0.58899
| 0.355656
| 0.195868
| 0.111926
| 72.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 28
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.653846
| -1.647059
| 0.176471
| 392.44025
| 14.038015
| 0
| 0
| 0
| 0
| 0
| 0
| 378.40222
| 25.618038
| 62.533512
| 56.947674
| 9.751966
| 52.503624
| 5.065188
| 0
| 14.038015
| 0
| 165.98222
| 0
| 40.543346
| 9.706819
| 36.484203
| 14.038015
| 34.319988
| 39.612499
| 77.321091
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 949
|
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CC
|
BACE_1105
| 0
|
Test
| 6.045757
| 359.3699
| 4.1135
| 3
| 0
| 5
| 26
| 1
| 1
| 3
| 67.919998
| 69.584999
| 93.046303
| 42.869999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 1
| 0
| 0
| 8
| 1
| 0
| 0
| 2
| 4
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.0422
| 0
| 2.5259
| 0
| 0
| 26.035299
| -2.2557
| 0
| 0
| 1.9823
| 7.2099
| 0
| -0.4275
| 0
| 9.2116
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2965
| 0
| 2.7428
| 0
| 0
| 0
| 0
| 0
| 16.1735
| 5.9493
| 0
| 0
| 0
| 29.5576
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.0211
| 0
| 2.5259
| 0
| 0
| 3.2544
| -2.2557
| 0
| 0
| 0.9912
| 1.8025
| 0
| -0.4275
| 0
| 9.2116
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2965
| 0
| 2.7428
| 0
| 0
| 0
| 0
| 0
| 16.1735
| 5.9493
| 0
| 0
| 0
| 14.7788
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 138
| 428
| 167
| 395
| 46
| 17.799812
| 1.803468
| 1.982995
| 0.237024
| 1,572
| 4.836923
| 24.420916
| 20
| 2.66222
| 0.215385
| 786.32434
| 100.42558
| 124.01122
| 58.5
| 6,579
| 12,417
| 22.597633
| 10
| 6,497
| 22,535
| 120.92308
| 78
| 1,116
| 104
| 38.297726
| 6.080993
| 4.246336
| 499
| 240
| 9.230769
| 1.343195
| 14.447462
| 8.164097
| 6.001394
| 4.490315
| 2.977979
| 1.8459
| 0.555672
| 0.291575
| 0.146375
| 0.078777
| 0.040794
| 0.021217
| 1,225.7333
| 78.899681
| 2.898489
| 180
| 0.874725
| 7
| 4
| 3.111111
| 1.922222
| 1.264445
| 0.865351
| 0.50698
| 0.27388
| 0.210633
| 0.070299
| 0.25
| 0.097561
| 0.067633
| 0.041787
| 0.028099
| 0.024038
| 0.018777
| 0.013042
| 0.01239
| 0.006391
| 0.553327
| 5,686
| 60.874416
| 100.42558
| 78.691978
| 0
| 0
| 15.25
| 6
| 30
| 0
| 0
| 54
| 0
| 0
| 0
| 7
| 0
| 0
| 22
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,226.887
| 1,228.6162
| 1,225.3593
| 1,627.6954
| 1,734.5593
| 2.276758
| 2.27419
| 2.278657
| 1.793537
| 1.701556
| 12
| 6
| 1
| 1.788006
| 18.896976
| 12.379083
| 11.426574
| 9.741342
| 7.801994
| 5.59632
| 18.896976
| 12.379083
| 11.426574
| 9.741342
| 7.801994
| 5.396336
| 0.726807
| 0.44211
| 0.278697
| 0.170901
| 0.106877
| 0.065809
| 3.516455
| 228.34178
| 20.612364
| 8.491295
| 6.199598
| 6.731756
| 0.58899
| 0.355656
| 0.195868
| 0.111926
| 69.583336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 28
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.653846
| -1.647059
| 0.176471
| 418.17468
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 418.17468
| 40.088085
| 62.533512
| 56.947674
| 9.751966
| 53.682526
| 5.065188
| 0
| 0
| 0
| 190.10574
| 0
| 40.543346
| 9.706819
| 36.484203
| 0
| 61.785709
| 29.263084
| 99.977264
| 91.162437
| 31.029167
| 3.271739
| 7.98017
| 0
| 6.970751
| 1,105
|
FCCOc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1144
| 0
|
Test
| 5.906579
| 327.35281
| 2.7498
| 3
| 0
| 5
| 24
| 1
| 1
| 3
| 67.919998
| 60.084999
| 87.998497
| 41.125999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 2
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6355
| 0
| 2.1885
| 0
| 0
| 29.8899
| 0
| 0
| 0
| 2.0486
| 5.4564
| 0
| -0.3428
| 0
| 9.1307
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2278
| 0
| 2.754
| 0
| 0
| 0
| 0
| 0
| 15.8891
| 7.5427
| 0
| 0
| 0
| 16.054199
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6355
| 0
| 1.0942
| 0
| 0
| 3.3211
| 0
| 0
| 0
| 1.0243
| 1.8188
| 0
| -0.3428
| 0
| 9.1307
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2278
| 0
| 2.754
| 0
| 0
| 0
| 0
| 0
| 15.8891
| 7.5427
| 0
| 0
| 0
| 16.054199
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 126
| 366
| 153
| 349
| 42
| 16.988882
| 1.882353
| 2.029664
| 0.242615
| 1,286
| 4.659421
| 22.921026
| 18
| 2.673533
| 0.226732
| 141.39661
| 88.887085
| 111.53526
| 53
| 5,451
| 9,809
| 20.541666
| 8
| 5,423
| 17,335
| 107.16666
| 70
| 892
| 110
| 30.599964
| 5.946042
| 2.45961
| 473
| 224
| 9.333333
| 1.472222
| 13.276605
| 7.576551
| 5.472429
| 4.049583
| 2.712253
| 1.622816
| 0.553192
| 0.291406
| 0.147903
| 0.076407
| 0.040481
| 0.020542
| 996
| 69.246117
| 2.889401
| 180
| 0.874217
| 5
| 3.777778
| 2.673611
| 1.531111
| 1.0075
| 0.586122
| 0.384566
| 0.142361
| 0.110316
| 0.073668
| 0.192308
| 0.102102
| 0.063657
| 0.037344
| 0.025188
| 0.020211
| 0.021365
| 0.010169
| 0.008486
| 0.007367
| 0.480829
| 4,559
| 55.071983
| 88.887085
| 73.386177
| 0
| 0
| 13.5
| 6
| 30
| 0
| 0
| 30
| 0
| 0
| 0
| 7
| 0
| 0
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,002.9226
| 1,004.0524
| 1,002.308
| 1,328.5114
| 1,409.7274
| 2.214015
| 2.211949
| 2.214836
| 1.739245
| 1.653474
| 12
| 6
| 1
| 1.738247
| 17.15649
| 11.59139
| 10.136384
| 9.147541
| 7.171213
| 5.117604
| 17.15649
| 11.59139
| 10.136384
| 9.147541
| 7.171213
| 4.917619
| 0.714854
| 0.445823
| 0.273956
| 0.172595
| 0.107033
| 0.066454
| 3.437058
| 202.29904
| 18.723951
| 8.093084
| 5.731123
| 6.313939
| 0.576267
| 0.358535
| 0.20051
| 0.117426
| 60.083332
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24
| 26
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.708333
| -1.647059
| 0.176471
| 387.77798
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 387.77798
| 39.899593
| 71.11351
| 45.990231
| 9.751966
| 14.999329
| 5.065188
| 0
| 0
| 0
| 200.95818
| 9.751966
| 30.791382
| 27.72529
| 0.447259
| 0
| 60.059982
| 22.452505
| 45.19006
| 152.59164
| 27.516005
| 3.271739
| 7.98017
| 0
| 0
| 1,144
|
FC(F)(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1167
| 0
|
Test
| 5.847712
| 349.30719
| 4.4855
| 3
| 0
| 4
| 25
| 1
| 1
| 3
| 67.919998
| 74.334999
| 84.5093
| 39.109001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 2
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4659
| 0
| 0
| 0
| 0
| 26.1917
| 0
| 0
| 0
| 1.6076
| 3.5486
| 0
| -5.1485
| 0
| 8.9195
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9439
| 0
| 2.5486
| 0
| 0
| 0
| 0
| 0
| 15.5597
| 4.9489
| 0
| 0
| 0
| 40.997101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.4659
| 0
| 0
| 0
| 0
| 2.9102
| 0
| 0
| 0
| 0.8038
| 1.1829
| 0
| -2.5742
| 0
| 8.9195
| 0
| 0
| 0
| 0
| 0
| 0
| 5.9439
| 0
| 2.5486
| 0
| 0
| 0
| 0
| 0
| 15.5597
| 4.9489
| 0
| 0
| 0
| 13.6657
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 136
| 472
| 163
| 427
| 43
| 16.988882
| 1.785714
| 1.973
| 0.242615
| 1,426
| 4.753334
| 23.651808
| 21
| 2.538689
| 0.221184
| 1,028.8673
| 94.950905
| 117.8372
| 58
| 6,017
| 12,447
| 20.976
| 10
| 5,970
| 24,758
| 114.08
| 76
| 952
| 85
| 44.741604
| 5.872393
| 6.037093
| 458
| 219
| 8.76
| 1.328
| 13.11832
| 7.291686
| 5.482788
| 3.937282
| 2.661273
| 1.573291
| 0.524733
| 0.270062
| 0.133727
| 0.072913
| 0.038018
| 0.019423
| 1,104.8667
| 73.85759
| 3.06567
| 180
| 0.810187
| 7.5
| 4
| 3.173611
| 1.851111
| 1.063056
| 0.645714
| 0.481789
| 0.326775
| 0.299699
| 0.062034
| 0.277778
| 0.097561
| 0.073805
| 0.042071
| 0.025311
| 0.022266
| 0.025357
| 0.017199
| 0.014985
| 0.004772
| 0.596332
| 5,116
| 58.346897
| 94.950905
| 75.307755
| 0
| 0
| 15.5
| 6
| 30
| 0
| 0
| 81
| 0
| 0
| 0
| 7
| 0
| 0
| 33
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,093.5714
| 1,095.7562
| 1,091.302
| 1,560.6046
| 1,688.4292
| 2.261699
| 2.258165
| 2.264912
| 1.67146
| 1.565275
| 11
| 6
| 0.833333
| 1.750413
| 18.242277
| 11.737836
| 11.75894
| 9.082663
| 7.459889
| 5.188362
| 18.242277
| 11.737836
| 11.75894
| 9.082663
| 7.459889
| 4.988377
| 0.729691
| 0.434735
| 0.286803
| 0.168197
| 0.10657
| 0.065637
| 3.434332
| 216.38924
| 19.581408
| 7.446473
| 6.187157
| 5.832497
| 0.602455
| 0.341442
| 0.190791
| 0.108438
| 74.333336
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25
| 27
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.68
| -1.647059
| 0.176471
| 369.81293
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 369.81293
| 25.618038
| 71.11351
| 45.990231
| 9.751966
| 14.999329
| 59.120605
| 0
| 0
| 0
| 143.21925
| 0
| 40.543346
| 9.706819
| 0.447259
| 54.055416
| 60.059982
| 22.452505
| 45.19006
| 101.9246
| 20.071724
| 3.271739
| 7.98017
| 0
| 4.109308
| 1,167
|
Clc1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1221
| 0
|
Test
| 5.647818
| 299.75491
| 3.03
| 2
| 0
| 2
| 21
| 0
| 1
| 3
| 58.689999
| 49.695999
| 81.739899
| 38.880001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5996
| 0
| 0
| 0
| 0
| 28.9683
| 0
| 0
| 0
| 1.9984
| 5.1043
| 0
| -0.3373
| 0
| 8.9836
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0893
| 0
| 2.7098
| 0
| 0
| 0
| 0
| 0
| 15.5092
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2133
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5996
| 0
| 0
| 0
| 0
| 3.2187
| 0
| 0
| 0
| 0.9992
| 1.7014
| 0
| -0.3373
| 0
| 8.9836
| 0
| 0
| 0
| 0
| 0
| 0
| 6.0893
| 0
| 2.7098
| 0
| 0
| 0
| 0
| 0
| 15.5092
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2133
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 114
| 273.60495
| 140
| 298.11111
| 38
| 14.90944
| 1.866667
| 2.033937
| 0.258982
| 814
| 3.87619
| 19.913776
| 18
| 2.160376
| 0.21001
| 100.11993
| 75.42659
| 90.910362
| 44.833332
| 3,532
| 5,642.7778
| 13.21542
| 8
| 3,514
| 8,688.667
| 77.523811
| 49
| 599
| 65
| 22.032326
| 5.821857
| 2.384244
| 311
| 147
| 7
| 0.857143
| 11.454143
| 6.505473
| 4.917501
| 3.693609
| 2.454554
| 1.456681
| 0.545435
| 0.282847
| 0.144632
| 0.07538
| 0.03959
| 0.019955
| 617.40002
| 48.785149
| 1.997509
| 180
| 0.84854
| 5
| 3.777778
| 2.673611
| 1.491111
| 0.917222
| 0.525714
| 0.325539
| 0.037037
| 0.015625
| 0
| 0.217391
| 0.111111
| 0.070358
| 0.04142
| 0.026206
| 0.021029
| 0.025041
| 0.007407
| 0.015625
| 0
| 0.535589
| 2,352
| 48.415874
| 75.42659
| 65.36467
| 0
| 0
| 10.666667
| 6
| 9
| 0
| 0
| 0
| 21
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 629.70166
| 638.84094
| 629.4823
| 738.97339
| 761.69196
| 2.379381
| 2.355038
| 2.379911
| 2.060729
| 2.003961
| 9
| 5
| 0.8
| 1.869422
| 15.53517
| 10.34206
| 9.64155
| 8.639393
| 6.654037
| 4.777174
| 15.03517
| 10.053385
| 9.233302
| 8.350718
| 6.48737
| 4.376005
| 0.71596
| 0.437104
| 0.271568
| 0.170423
| 0.104635
| 0.064353
| 3.111472
| 173.59111
| 16.318464
| 6.522188
| 4.711534
| 5.068195
| 0.593512
| 0.370544
| 0.205574
| 0.121814
| 49.694443
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 23
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.809524
| -1.647059
| 0.176471
| 325.65509
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 325.65509
| 25.618038
| 71.11351
| 45.990231
| 0
| 14.999329
| 1.91697
| 0
| 0
| 0
| 166.01701
| 0
| 30.791382
| 9.706819
| 0.447259
| 0
| 86.967056
| 22.452505
| 47.107029
| 96.859406
| 20.071724
| 3.271739
| 7.98017
| 0
| 0
| 1,221
|
Clc1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1232
| 0
|
Test
| 5.60206
| 299.75491
| 3.03
| 2
| 0
| 2
| 21
| 0
| 1
| 3
| 58.689999
| 49.695999
| 81.739899
| 38.880001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5877
| 0
| 0
| 0
| 0
| 28.9681
| 0
| 0
| 0
| 1.955
| 4.9679
| 0
| -0.3801
| 0
| 8.9718
| 0
| 0
| 0
| 0
| 0
| 0
| 6.063
| 0
| 2.6926
| 0
| 0
| 0
| 0
| 0
| 15.492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.4056
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.5877
| 0
| 0
| 0
| 0
| 3.2187
| 0
| 0
| 0
| 0.9775
| 1.656
| 0
| -0.3801
| 0
| 8.9718
| 0
| 0
| 0
| 0
| 0
| 0
| 6.063
| 0
| 2.6926
| 0
| 0
| 0
| 0
| 0
| 15.492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.4056
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 114
| 273.60495
| 140
| 298.11111
| 38
| 14.90944
| 1.866667
| 2.033937
| 0.258982
| 800
| 3.809524
| 19.820362
| 18
| 2.110596
| 0.204983
| 95.545799
| 75.780952
| 90.577652
| 44.833332
| 3,472
| 5,565.8887
| 12.675737
| 8
| 3,450
| 8,596.2227
| 76.190475
| 48
| 592
| 54
| 22.340986
| 5.838131
| 2.411713
| 278
| 132
| 6.285714
| 0.897959
| 11.454143
| 6.505473
| 4.920955
| 3.674005
| 2.476992
| 1.460271
| 0.545435
| 0.282847
| 0.144734
| 0.07498
| 0.039317
| 0.019733
| 615.06665
| 48.600773
| 1.970612
| 180
| 0.84854
| 5
| 3.555556
| 2.798611
| 1.508889
| 0.917222
| 0.573197
| 0.182292
| 0.020408
| 0
| 0
| 0.217391
| 0.104575
| 0.073648
| 0.040781
| 0.02479
| 0.02123
| 0.015191
| 0.010204
| 0
| 0
| 0.507809
| 2,253
| 48.603176
| 75.780952
| 65.36467
| 0
| 0
| 10.666667
| 6
| 9
| 0
| 0
| 0
| 18
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 620.36835
| 629.50763
| 620.14893
| 729.64008
| 752.35858
| 2.413352
| 2.387378
| 2.413933
| 2.085665
| 2.027886
| 8
| 4
| 1
| 1.899913
| 15.53517
| 10.34206
| 9.653456
| 8.533446
| 6.856416
| 4.834607
| 15.03517
| 10.053385
| 9.245207
| 8.271258
| 6.612095
| 4.407064
| 0.71596
| 0.437104
| 0.271918
| 0.168801
| 0.104954
| 0.06387
| 3.094571
| 174.46655
| 16.318464
| 6.522188
| 4.711534
| 5.068195
| 0.591924
| 0.370123
| 0.210735
| 0.124241
| 49.694443
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 23
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.809524
| -1.647059
| 0.176471
| 325.65509
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 325.65509
| 25.618038
| 71.11351
| 45.990231
| 0
| 14.999329
| 1.91697
| 0
| 0
| 0
| 166.01701
| 0
| 30.791382
| 9.706819
| 0.447259
| 0
| 86.967056
| 22.452505
| 47.107029
| 96.859406
| 20.071724
| 3.271739
| 7.98017
| 0
| 0
| 1,232
|
O(C)c1ccc(cc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1253
| 0
|
Test
| 5.508638
| 295.33578
| 2.3492
| 3
| 0
| 3
| 22
| 0
| 1
| 3
| 67.919998
| 51.084999
| 83.3983
| 39.382
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2012
| 0
| 0
| 0
| 0
| 30.294901
| 0
| 0
| 0
| 2.1229
| 5.7188
| 0
| -0.2771
| 0
| 9.1104
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2285
| 0
| 2.7793
| 0
| 0
| 0
| 0
| 0
| 15.7905
| 7.4281
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6006
| 0
| 0
| 0
| 0
| 3.3661
| 0
| 0
| 0
| 1.0614
| 1.9063
| 0
| -0.2771
| 0
| 9.1104
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2285
| 0
| 2.7793
| 0
| 0
| 0
| 0
| 0
| 15.7905
| 7.4281
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 118
| 310
| 145
| 325
| 40
| 15.602587
| 1.87234
| 2.032382
| 0.253164
| 949
| 4.108225
| 20.889856
| 18
| 2.39198
| 0.214209
| 112.07587
| 80.057938
| 97.550919
| 47.5
| 4,079
| 6,879
| 15.049587
| 8
| 4,053
| 11,267
| 86.272728
| 55
| 688
| 80
| 21.98049
| 5.893134
| 2.382575
| 361
| 171
| 7.772728
| 1.086777
| 12.484426
| 6.928864
| 5.139109
| 3.939405
| 2.595684
| 1.53016
| 0.567474
| 0.288703
| 0.146832
| 0.077243
| 0.040558
| 0.020402
| 721.26666
| 54.511257
| 2.224437
| 180
| 0.866108
| 5
| 3.777778
| 2.673611
| 1.531111
| 0.979722
| 0.525714
| 0.356789
| 0.11767
| 0.025625
| 0.012346
| 0.208333
| 0.107937
| 0.06684
| 0.040292
| 0.027215
| 0.02022
| 0.022299
| 0.011767
| 0.005125
| 0.012346
| 0.510028
| 2,923
| 50.749928
| 80.057938
| 66.532623
| 0
| 0
| 11.75
| 6
| 30
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 739.625
| 740.13214
| 739.73627
| 915.27319
| 957.30774
| 2.327076
| 2.325591
| 2.326769
| 1.938682
| 1.865004
| 10
| 5
| 1
| 1.833588
| 15.742276
| 10.59139
| 9.402404
| 8.758966
| 6.797988
| 4.69384
| 15.742276
| 10.59139
| 9.402404
| 8.758966
| 6.797988
| 4.493856
| 0.715558
| 0.441308
| 0.26864
| 0.171744
| 0.106219
| 0.064198
| 3.210124
| 183.62608
| 16.84375
| 6.857143
| 4.75
| 5.25
| 0.586231
| 0.374895
| 0.20599
| 0.117517
| 51.083332
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 24
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.772727
| -1.647059
| 0.176471
| 357.21417
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 357.21417
| 38.311676
| 71.11351
| 45.990231
| 9.751966
| 14.999329
| 5.065188
| 0
| 0
| 0
| 171.98227
| 9.751966
| 30.791382
| 9.706819
| 0.447259
| 0
| 60.059982
| 22.452505
| 57.883694
| 134.79692
| 20.071724
| 3.271739
| 7.98017
| 0
| 0
| 1,253
|
O=C1N(C)C(=NC1(c1ccccc1)c1ccccc1)N
|
BACE_1264
| 0
|
Test
| 5.468521
| 265.30981
| 2.3656
| 2
| 0
| 2
| 20
| 0
| 0
| 3
| 58.689999
| 45.917999
| 76.935097
| 36.91
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 2
| 2
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6452
| 0
| 0
| 0
| 0
| 33.763
| 0
| 0
| 0
| 2.1305
| 3.9211
| 0
| -0.2364
| 0
| 9.0292
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1639
| 0
| 2.7672
| 0
| 0
| 0
| 0
| 0
| 15.5666
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6452
| 0
| 0
| 0
| 0
| 3.3763
| 0
| 0
| 0
| 1.0653
| 1.9606
| 0
| -0.2364
| 0
| 9.0292
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1639
| 0
| 2.7672
| 0
| 0
| 0
| 0
| 0
| 15.5666
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 108
| 266
| 133
| 289
| 36
| 14.503975
| 1.92
| 2.065141
| 0.262577
| 700
| 3.684211
| 18.990967
| 17
| 2.063865
| 0.208277
| 43.462627
| 70.484528
| 84.56469
| 42.5
| 3,071
| 5,049
| 11.7
| 7
| 3,067
| 8,045
| 70
| 44
| 520
| 50
| 18.274555
| 5.769915
| 2.318102
| 263
| 124
| 6.2
| 0.84
| 11.153528
| 6.405808
| 4.776633
| 3.623176
| 2.442818
| 1.419212
| 0.557676
| 0.291173
| 0.14927
| 0.077089
| 0.040714
| 0.020568
| 534.53333
| 44.251541
| 1.838571
| 180
| 0.873519
| 4
| 3.333333
| 2.611111
| 1.317778
| 0.750556
| 0.354376
| 0.159722
| 0
| 0
| 0
| 0.181818
| 0.104167
| 0.072531
| 0.037651
| 0.022075
| 0.016108
| 0.019965
| 0
| 0
| 0
| 0.454315
| 1,916
| 45.794445
| 70.484528
| 59.82616
| 0
| 0
| 10.25
| 6
| 9
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 551.41071
| 551.78302
| 551.47089
| 643.15454
| 667.64789
| 2.369514
| 2.367967
| 2.369267
| 2.055896
| 1.988132
| 8
| 4
| 1
| 1.889824
| 14.164926
| 9.659537
| 8.61144
| 7.940034
| 6.329879
| 4.288574
| 14.164926
| 9.659537
| 8.61144
| 7.940034
| 6.329879
| 4.08859
| 0.708246
| 0.43907
| 0.269107
| 0.168937
| 0.105498
| 0.063884
| 3.045554
| 162.41975
| 14.917356
| 6.011719
| 4.25
| 4.483947
| 0.584854
| 0.372725
| 0.216294
| 0.125547
| 45.916668
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 20
| 22
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.85
| -1.647059
| 0.176471
| 316.17319
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 316.17319
| 25.618038
| 79.693512
| 45.990231
| 0
| 14.999329
| 0
| 0
| 0
| 0
| 149.8721
| 0
| 30.791382
| 9.706819
| 0.447259
| 0
| 85.799973
| 5.29251
| 45.19006
| 107.62157
| 20.071724
| 3.271739
| 7.98017
| 0
| 0
| 1,264
|
O(C)c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccccc1
|
BACE_1266
| 0
|
Test
| 5.459671
| 295.33578
| 2.3492
| 3
| 0
| 3
| 22
| 0
| 1
| 3
| 67.919998
| 51.084999
| 83.3983
| 39.382
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 9
| 0
| 0
| 0
| 2
| 3
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.2113
| 0
| 0
| 0
| 0
| 30.305
| 0
| 0
| 0
| 2.1123
| 5.6483
| 0
| -0.2999
| 0
| 9.126
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2411
| 0
| 2.7791
| 0
| 0
| 0
| 0
| 0
| 15.8418
| 7.5677
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6056
| 0
| 0
| 0
| 0
| 3.3672
| 0
| 0
| 0
| 1.0562
| 1.8828
| 0
| -0.2999
| 0
| 9.126
| 0
| 0
| 0
| 0
| 0
| 0
| 6.2411
| 0
| 2.7791
| 0
| 0
| 0
| 0
| 0
| 15.8418
| 7.5677
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 118
| 310
| 145
| 325
| 40
| 15.602587
| 1.87234
| 2.032382
| 0.253164
| 921
| 3.987013
| 20.72279
| 18
| 2.151664
| 0.205366
| 107.07941
| 80.673019
| 96.946068
| 47.5
| 3,959
| 6,663
| 13.975206
| 8
| 3,925
| 10,851
| 83.727272
| 53
| 676
| 68
| 22.269663
| 5.928728
| 2.408102
| 326
| 155
| 7.045455
| 0.876033
| 12.484426
| 6.928864
| 5.142563
| 3.919125
| 2.611582
| 1.569115
| 0.567474
| 0.288703
| 0.14693
| 0.076846
| 0.040178
| 0.020378
| 716.59998
| 54.158566
| 2.169006
| 180
| 0.866108
| 5
| 3.555556
| 2.798611
| 1.548889
| 0.979722
| 0.614014
| 0.285608
| 0.032754
| 0.015625
| 0
| 0.208333
| 0.101587
| 0.069965
| 0.039715
| 0.025121
| 0.020467
| 0.0168
| 0.005459
| 0.015625
| 0
| 0.503074
| 2,711
| 51.057938
| 80.673019
| 66.532623
| 0
| 0
| 11.75
| 6
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 720.95831
| 721.46545
| 721.06964
| 896.60657
| 938.64105
| 2.383178
| 2.381615
| 2.382853
| 1.975063
| 1.898393
| 9
| 5
| 0.8
| 1.885867
| 15.742276
| 10.59139
| 9.41431
| 8.695022
| 6.839766
| 4.819269
| 15.742276
| 10.59139
| 9.41431
| 8.695022
| 6.839766
| 4.619285
| 0.715558
| 0.441308
| 0.26898
| 0.170491
| 0.105227
| 0.064157
| 3.181023
| 185.13519
| 16.84375
| 6.857143
| 4.75
| 5.25
| 0.584716
| 0.374092
| 0.210357
| 0.122561
| 51.083332
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 22
| 24
| 17
| 17
| 3
| 3
| 1
| 1
| 31
| -14
| 0.772727
| -1.647059
| 0.176471
| 357.21417
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 357.21417
| 38.311676
| 71.11351
| 45.990231
| 9.751966
| 14.999329
| 5.065188
| 0
| 0
| 0
| 171.98227
| 9.751966
| 30.791382
| 9.706819
| 0.447259
| 0
| 60.059982
| 22.452505
| 57.883694
| 134.79692
| 20.071724
| 3.271739
| 7.98017
| 0
| 0
| 1,266
|
S1(=O)(=O)C[C@@H](Cc2cc(O[C@H](COCC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_4
| 1
|
Train
| 8.69897
| 591.67828
| 3.168
| 4
| 3
| 12
| 40
| 4
| 5
| 3
| 123.84
| 112.751
| 144.27119
| 63.681999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.970301
| 0
| 10.8905
| 0
| 0
| 22.990801
| 2.3202
| 0
| 0
| 0
| 9.8708
| 0
| -2.2936
| 0
| 9.3246
| 4.9361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7407
| 35.725498
| 15.8011
| 0
| 0
| 0
| 69.776001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5478
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7426
| 0
| 1.8151
| 0
| 0
| 3.8318
| 0.58
| 0
| 0
| 0
| 1.6451
| 0
| -1.1468
| 0
| 9.3246
| 4.9361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7407
| 17.8627
| 7.9005
| 0
| 0
| 0
| 17.444
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5478
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 210
| 629.02368
| 241
| 468.46155
| 64
| 25.542213
| 1.696113
| 1.893743
| 0.197866
| 5,853
| 7.503846
| 35.916187
| 28
| 3.249582
| 0.219697
| 1,237,609.5
| 175.90556
| 226.35368
| 90.666664
| 23,905
| 41,588.848
| 50.814999
| 16
| 23,844
| 70,518.461
| 292.64999
| 207
| 3,426
| 210
| 89.67289
| 6.646171
| 6.040012
| 1,205
| 588
| 14.7
| 2.35
| 23.470015
| 13.867528
| 12.171132
| 7.711663
| 5.55172
| 3.55673
| 0.58675
| 0.330179
| 0.193193
| 0.105639
| 0.061686
| 0.035567
| 5,017.1665
| 212.62048
| 6.291355
| 216
| 0.990538
| 13.5
| 5.555556
| 3.9375
| 3.16
| 2
| 1.365714
| 1.060764
| 0.842782
| 0.6125
| 0.45026
| 0.321429
| 0.088183
| 0.061523
| 0.051803
| 0.03125
| 0.020693
| 0.016574
| 0.014531
| 0.011343
| 0.009005
| 0.617329
| 32,292
| 95.27433
| 175.90556
| 126.77122
| 0
| 0
| 24.777779
| 9
| 65
| 11
| 0
| 62
| 0
| 0
| 0
| 70
| 23
| 0
| 151
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,843.5342
| 4,949.4893
| 4,838.9502
| 6,633.6318
| 6,986.8267
| 1.955237
| 1.909397
| 1.956579
| 1.462149
| 1.398628
| 19
| 10
| 0.9
| 1.622199
| 30.130104
| 19.350721
| 20.521391
| 14.221297
| 11.338008
| 8.61106
| 29.880104
| 18.497169
| 19.235161
| 13.406523
| 10.307978
| 7.685516
| 0.747003
| 0.440409
| 0.30532
| 0.183651
| 0.114533
| 0.076855
| 4.611596
| 388.44757
| 34.751499
| 14.364024
| 13.211417
| 12.479283
| 0.60506
| 0.32397
| 0.155321
| 0.093154
| 112.30556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40
| 42
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.45
| -1.666667
| 0.166667
| 720.43549
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 718.6546
| 74.147835
| 71.510376
| 96.723503
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 373.10269
| 38.175629
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 37.954151
| 194.35304
| 202.76335
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 4
|
S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_76
| 1
|
Train
| 7.309804
| 547.62567
| 2.6832
| 3
| 4
| 9
| 37
| 4
| 5
| 3
| 125.61
| 108.251
| 133.58701
| 59.375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.9315
| 0
| 8.9487
| 0
| 0
| 23.0348
| 1.9049
| 0
| 0
| 0
| 10.5298
| 0
| -2.474
| 0
| 9.2702
| 4.9101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.452101
| 35.389
| 0
| 0
| 0
| 0
| 66.452301
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5396
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9772
| 0
| 1.7897
| 0
| 0
| 3.8391
| 0.4762
| 0
| 0
| 0
| 1.755
| 0
| -1.237
| 0
| 9.2702
| 4.9101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.726
| 17.6945
| 0
| 0
| 0
| 0
| 16.6131
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5396
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 198
| 577.02368
| 228
| 423.46155
| 60
| 23.462772
| 1.675472
| 1.885379
| 0.206448
| 4,718
| 7.084084
| 33.692253
| 28
| 3.105441
| 0.224453
| 989,975.94
| 158.14983
| 204.30313
| 83.666664
| 19,367
| 34,585.77
| 43.813004
| 16
| 19,349
| 59,987.848
| 255.02702
| 180
| 2,776
| 163
| 85.657036
| 6.423774
| 6.146331
| 1,015
| 494
| 13.351352
| 2.287801
| 21.393625
| 12.754996
| 11.786082
| 7.518734
| 5.464746
| 3.510574
| 0.578206
| 0.327051
| 0.196435
| 0.108967
| 0.06584
| 0.038158
| 3,993.6667
| 182.61346
| 5.934377
| 216
| 0.981154
| 13.5
| 5.555556
| 3.5625
| 2.92
| 1.777778
| 1.263673
| 0.954861
| 0.785336
| 0.576875
| 0.392409
| 0.346154
| 0.092593
| 0.059375
| 0.054074
| 0.031746
| 0.02217
| 0.017051
| 0.015399
| 0.012018
| 0.008918
| 0.650579
| 24,705
| 87.703651
| 158.14983
| 116.30405
| 0
| 0
| 22.777779
| 9
| 52
| 11
| 0
| 62
| 0
| 0
| 0
| 41
| 15
| 0
| 134
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,994.8511
| 4,088.6162
| 3,990.1284
| 4,826.1094
| 4,988.8179
| 1.8914
| 1.84165
| 1.892998
| 1.591661
| 1.55196
| 17
| 9
| 0.888889
| 1.603837
| 28.008783
| 17.812717
| 19.583286
| 13.637847
| 10.425294
| 7.914819
| 27.758783
| 16.959164
| 18.297056
| 12.823072
| 9.395264
| 6.989276
| 0.750237
| 0.43485
| 0.304951
| 0.185842
| 0.113196
| 0.07597
| 4.384002
| 350.88205
| 31.787863
| 12.417627
| 11.72336
| 10.668373
| 0.618436
| 0.330675
| 0.148036
| 0.087569
| 107.80556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37
| 39
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.486486
| -1.666667
| 0.166667
| 648.48401
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 646.70313
| 54.331882
| 88.148872
| 94.907593
| 0
| 64.640434
| 10.364537
| 0
| 0
| 17.775217
| 318.31549
| 35.057926
| 12.853045
| 51.570648
| 54.055416
| 0
| 65.23716
| 21.714685
| 180.72266
| 147.03113
| 36.498634
| 0.980913
| 16.376654
| 0
| 26.385181
| 76
|
Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O
|
BACE_146
| 0
|
Train
| 5.863279
| 522.39899
| 1.6655
| 2
| 3
| 6
| 31
| 3
| 4
| 3
| 105.38
| 88.917999
| 115.9589
| 52.279999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 4
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2.9238
| 0
| 7.6744
| 0
| 0
| 19.2309
| 3.2007
| 0
| 0
| 0
| 8.1845
| 0
| -2.0401
| 0
| 8.6668
| 4.537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.8368
| 33.900299
| 0
| 0
| 0
| 0
| 52.205002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5291
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2.9238
| 0
| 1.9186
| 0
| 0
| 3.2052
| 1.0669
| 0
| 0
| 0
| 1.3641
| 0
| -2.0401
| 0
| 8.6668
| 4.537
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.8368
| 16.9501
| 0
| 0
| 0
| 0
| 17.401699
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5291
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166
| 472.09088
| 192
| 347.49857
| 50
| 20.284718
| 1.722222
| 1.923883
| 0.222032
| 2,882
| 6.197849
| 29.080379
| 24
| 2.927457
| 0.234488
| 18,626.842
| 123.32241
| 161.40506
| 68.916664
| 12,023
| 21,129.561
| 30.634756
| 13
| 12,107
| 37,236.199
| 185.93549
| 132
| 1,672
| 118
| 70.227249
| 5.956685
| 5.174104
| 755
| 363
| 11.709678
| 1.995838
| 17.161955
| 10.446321
| 8.985622
| 6.232341
| 4.67805
| 2.881325
| 0.553611
| 0.316555
| 0.179712
| 0.105633
| 0.064083
| 0.037912
| 2,380.6667
| 129.2809
| 5.179062
| 216
| 0.949666
| 10.5
| 4.444445
| 3.1875
| 2.4
| 1.215278
| 0.875918
| 0.777778
| 0.600151
| 0.3525
| 0.169268
| 0.318182
| 0.088889
| 0.06375
| 0.054545
| 0.029641
| 0.021364
| 0.018088
| 0.014638
| 0.011016
| 0.00651
| 0.620112
| 13,330
| 71.731262
| 123.32241
| 107.71724
| 0
| 0
| 18.152779
| 9
| 37
| 11
| 0
| 53
| 0
| 11
| 0
| 12
| 6
| 0
| 81
| 0
| 23
| 0
| 0
| 0
| 25
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 0
| 32
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,369.3779
| 2,453.0093
| 2,365.8152
| 2,951.9265
| 3,055.8093
| 1.888994
| 1.824167
| 1.890973
| 1.543751
| 1.501174
| 15
| 8
| 0.875
| 1.569284
| 24.224327
| 15.784896
| 17.039297
| 12.487666
| 10.162463
| 7.074574
| 22.974327
| 14.353992
| 15.011485
| 10.911406
| 8.470567
| 5.878012
| 0.741107
| 0.434969
| 0.30023
| 0.184939
| 0.116035
| 0.077342
| 3.996275
| 275.29041
| 26.703247
| 10.792636
| 10.087498
| 9.296723
| 0.612558
| 0.334767
| 0.15974
| 0.089745
| 88.472221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.580645
| -1.666667
| 0.166667
| 513.90088
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 512.11993
| 28.575199
| 79.058777
| 86.719269
| -1.558562
| 7.938765
| 10.747543
| 36.036945
| 0
| 17.775217
| 248.60773
| 18.41943
| 12.853045
| 87.60759
| 0
| 0
| 25.739992
| 63.181175
| 102.23377
| 136.07368
| 36.498634
| 0
| 8.188327
| -1.558562
| 24.663788
| 146
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_290
| 1
|
Test
| 8.69897
| 601.59711
| 3.9575
| 3
| 3
| 10
| 40
| 0
| 4
| 3
| 114.61
| 129.50101
| 133.92979
| 59.102001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.7221
| 0
| 7.296
| 0
| 0
| 21.4181
| -0.8036
| 0
| 0
| 0
| 7.0132
| 0
| -9.1451
| 0
| 8.6306
| 4.7458
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.356001
| 34.999199
| 5.9897
| 0
| 0
| 0
| 109.027
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7292
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9074
| 0
| 1.824
| 0
| 0
| 3.5697
| -0.2009
| 0
| 0
| 0
| 1.1689
| 0
| -3.0484
| 0
| 8.6306
| 4.7458
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.356001
| 17.499599
| 5.9897
| 0
| 0
| 0
| 15.5753
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7292
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 216
| 747.02368
| 249
| 532.46155
| 66
| 24.849066
| 1.643836
| 1.86121
| 0.200606
| 5,744
| 7.364102
| 35.773552
| 31
| 3.050228
| 0.215507
| 15,159,734
| 178.38188
| 225.66208
| 94.166664
| 23,459
| 45,859.383
| 48.16
| 18
| 23,372
| 85,275.078
| 287.20001
| 204
| 3,328
| 190
| 109.98982
| 6.440713
| 7.106401
| 1,114
| 545
| 13.625
| 2.3625
| 22.281446
| 13.030444
| 11.944676
| 7.443407
| 5.424415
| 3.373958
| 0.557036
| 0.310249
| 0.18098
| 0.099245
| 0.057099
| 0.034428
| 4,908.1665
| 208.00122
| 6.243426
| 216
| 0.930746
| 15.5
| 6
| 4.8125
| 3.16
| 2.055556
| 1.571429
| 1.069444
| 0.85941
| 0.656875
| 0.574329
| 0.369048
| 0.090909
| 0.072917
| 0.047879
| 0.033154
| 0.02381
| 0.016453
| 0.015915
| 0.012164
| 0.010836
| 0.682248
| 31,128
| 96.897285
| 178.38188
| 126.06114
| 0
| 0
| 26.527779
| 9
| 48
| 11
| 0
| 113
| 0
| 0
| 0
| 35
| 13
| 0
| 237
| 0
| 0
| 0
| 0
| 0
| 67
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,742.2842
| 4,850.2783
| 4,733.5342
| 6,514.8008
| 6,907.1475
| 1.990757
| 1.942862
| 1.993419
| 1.487781
| 1.416873
| 17
| 9
| 0.888889
| 1.649482
| 30.508783
| 19.024042
| 21.600851
| 14.132368
| 11.92651
| 8.213506
| 30.258783
| 18.170488
| 20.314619
| 13.317594
| 10.896481
| 7.287962
| 0.75647
| 0.432631
| 0.307797
| 0.177568
| 0.1147
| 0.074367
| 4.511376
| 395.35767
| 34.577026
| 12.983131
| 12.318832
| 11.222952
| 0.623185
| 0.326329
| 0.158707
| 0.084299
| 129.05556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40
| 42
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.45
| -1.666667
| 0.166667
| 665.5257
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 663.74481
| 50.167561
| 71.510376
| 86.719269
| 9.751966
| 116.0496
| 15.429726
| 0
| 0
| 17.775217
| 298.12201
| 28.171394
| 12.853045
| 51.570648
| 108.11083
| 0
| 56.657166
| 27.648426
| 154.64345
| 152.09631
| 36.498634
| 0
| 8.188327
| 0.980913
| 28.106575
| 290
|
S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_291
| 1
|
Test
| 8.69897
| 577.65167
| 2.8192
| 4
| 3
| 11
| 39
| 1
| 5
| 3
| 123.84
| 111.251
| 139.52319
| 61.847
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.2075
| 0
| 8.9325
| 0
| 0
| 22.8517
| 2.2157
| 0
| 0
| 0
| 9.6915
| 0
| -2.3399
| 0
| 9.2214
| 4.9167
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.6572
| 35.553299
| 15.0633
| 0
| 0
| 0
| 68.547203
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.5519
| 0
| 1.7865
| 0
| 0
| 3.8086
| 0.5539
| 0
| 0
| 0
| 1.6152
| 0
| -1.17
| 0
| 9.2214
| 4.9167
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.6572
| 17.7766
| 7.5317
| 0
| 0
| 0
| 17.136801
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5535
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 206
| 625.02368
| 237
| 460.46155
| 63
| 24.849066
| 1.689531
| 1.891094
| 0.200606
| 5,436
| 7.336032
| 35.149521
| 28
| 3.220548
| 0.220271
| 1,104,000
| 170.27226
| 218.8203
| 88.666664
| 22,234
| 39,419
| 47.956608
| 16
| 22,183
| 67,924.922
| 278.76923
| 197
| 3,189
| 181
| 87.767387
| 6.579998
| 6.039178
| 1,123
| 548
| 14.051282
| 2.311637
| 22.762909
| 13.279994
| 11.967008
| 7.556354
| 5.478205
| 3.487332
| 0.583664
| 0.323902
| 0.193016
| 0.104949
| 0.061553
| 0.035585
| 4,637.3335
| 201.4388
| 6.158026
| 216
| 0.971707
| 13.5
| 5.555556
| 3.9375
| 3.16
| 1.833333
| 1.365714
| 1.029514
| 0.805745
| 0.596875
| 0.45026
| 0.329268
| 0.089606
| 0.0625
| 0.052667
| 0.02957
| 0.022028
| 0.016605
| 0.01465
| 0.011703
| 0.009189
| 0.628597
| 29,359
| 92.925072
| 170.27226
| 123.97832
| 0
| 0
| 24.277779
| 9
| 65
| 11
| 0
| 62
| 0
| 0
| 0
| 70
| 23
| 0
| 151
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,494.7231
| 4,597.1455
| 4,490.1704
| 6,094.7036
| 6,410.106
| 1.954751
| 1.906943
| 1.956171
| 1.47773
| 1.416144
| 18
| 9
| 1
| 1.621656
| 29.422998
| 18.850721
| 20.167837
| 13.952295
| 11.235946
| 8.526005
| 29.172998
| 17.997169
| 18.881607
| 13.137521
| 10.205916
| 7.600461
| 0.748026
| 0.438955
| 0.304542
| 0.182466
| 0.114673
| 0.077556
| 4.524012
| 376.67712
| 33.763046
| 13.705974
| 12.573139
| 11.865523
| 0.607753
| 0.32756
| 0.158897
| 0.093768
| 110.80556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 39
| 41
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.461538
| -1.666667
| 0.166667
| 694.07129
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 692.29034
| 69.698471
| 71.510376
| 96.723503
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 351.18784
| 38.175629
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 27.648426
| 167.33708
| 213.72079
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 291
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
|
BACE_292
| 1
|
Test
| 8.69897
| 603.56989
| 2.5351
| 4
| 4
| 10
| 40
| 0
| 4
| 3
| 134.84
| 133.50101
| 131.1356
| 57.903999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.4258
| 0
| 6.9365
| 0
| 0
| 20.046101
| -1.0619
| 0
| 0
| 0
| 5.959
| 0
| -10.4659
| 0
| 8.5873
| 4.6017
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33.0271
| 34.738701
| 5.9446
| 0
| 0
| 0
| 108.6067
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7843
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.2129
| 0
| 1.7341
| 0
| 0
| 3.341
| -0.2655
| 0
| 0
| 0
| 0.9932
| 0
| -3.4886
| 0
| 8.5873
| 4.6017
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.513599
| 17.369301
| 5.9446
| 0
| 0
| 0
| 15.5152
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7843
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 216
| 771.02368
| 249
| 548.46155
| 66
| 24.849066
| 1.643836
| 1.86121
| 0.200606
| 5,744
| 7.364102
| 35.773552
| 31
| 3.050228
| 0.215507
| 15,159,734
| 178.38188
| 225.66208
| 95.166664
| 23,459
| 47,451.383
| 48.16
| 18
| 23,372
| 92,432.617
| 287.20001
| 204
| 3,328
| 190
| 117.68548
| 6.422936
| 7.120242
| 1,114
| 545
| 13.625
| 2.3625
| 21.728661
| 12.754051
| 11.253693
| 7.283832
| 5.338456
| 3.29612
| 0.543217
| 0.303668
| 0.170511
| 0.097118
| 0.056194
| 0.033634
| 4,908.1665
| 208.00122
| 6.243426
| 216
| 0.911004
| 15.5
| 6
| 4.8125
| 3.16
| 2.055556
| 1.571429
| 1.069444
| 0.85941
| 0.656875
| 0.574329
| 0.369048
| 0.090909
| 0.072917
| 0.047879
| 0.033154
| 0.02381
| 0.016453
| 0.015915
| 0.012164
| 0.010836
| 0.682248
| 31,128
| 96.897285
| 178.38188
| 126.56114
| 0
| 0
| 27.027779
| 9
| 69
| 11
| 0
| 113
| 0
| 0
| 0
| 78
| 22
| 0
| 353
| 0
| 0
| 0
| 0
| 0
| 67
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,732.5342
| 4,840.5869
| 4,723.8125
| 6,551.9717
| 6,953.7334
| 1.993549
| 1.945512
| 1.99621
| 1.481742
| 1.409993
| 17
| 9
| 0.888889
| 1.649482
| 30.508783
| 19.024042
| 21.600851
| 14.132368
| 11.92651
| 8.213506
| 30.258783
| 18.170488
| 20.314619
| 13.317594
| 10.896481
| 7.287962
| 0.75647
| 0.432631
| 0.307797
| 0.177568
| 0.1147
| 0.074367
| 4.511376
| 395.35767
| 34.577026
| 12.983131
| 12.318832
| 11.222952
| 0.623185
| 0.326329
| 0.158707
| 0.084299
| 133.05556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40
| 42
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.45
| -1.666667
| 0.166667
| 649.56238
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 647.78149
| 39.861835
| 90.536789
| 94.907593
| 9.751966
| 116.0496
| 15.429726
| 0
| 0
| 17.775217
| 265.24969
| 44.809891
| 12.853045
| 51.570648
| 108.11083
| 0
| 25.739992
| 55.808273
| 121.77112
| 146.93582
| 36.498634
| 0
| 16.376654
| 0.980913
| 28.106575
| 292
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
|
BACE_293
| 1
|
Test
| 8.69897
| 617.5965
| 2.8668
| 4
| 4
| 11
| 41
| 0
| 4
| 3
| 134.84
| 135.00101
| 135.7045
| 59.738998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 5
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 1
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.3358
| 0
| 8.9483
| 0
| 0
| 20.891001
| -0.9493
| 0
| 0
| 0
| 6.5736
| 0
| -9.6352
| 0
| 8.6242
| 4.6869
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.687099
| 35.007
| 5.9806
| 0
| 0
| 0
| 109.063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7674
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.6679
| 0
| 1.7897
| 0
| 0
| 3.4818
| -0.2373
| 0
| 0
| 0
| 1.0956
| 0
| -3.2117
| 0
| 8.6242
| 4.6869
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.343599
| 17.5035
| 5.9806
| 0
| 0
| 0
| 15.5804
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.7674
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 220
| 775.02368
| 255
| 546.46155
| 69
| 25.542213
| 1.651007
| 1.864477
| 0.197866
| 6,178
| 7.534146
| 36.521561
| 31
| 3.183517
| 0.215305
| 19,640,372
| 184.42494
| 233.27985
| 97.166664
| 25,182
| 50,382.922
| 50.277214
| 18
| 25,065
| 96,792.156
| 301.36584
| 214
| 3,582
| 220
| 117.11533
| 6.450748
| 7.119331
| 1,193
| 584
| 14.243902
| 2.481856
| 22.435768
| 13.200226
| 11.736673
| 7.754141
| 5.470157
| 3.381889
| 0.547214
| 0.306982
| 0.175174
| 0.099412
| 0.056393
| 0.033819
| 5,289.6665
| 218.82927
| 6.437046
| 216
| 0.920946
| 15.5
| 6.444445
| 4.8125
| 3.16
| 2.083333
| 1.611429
| 1.069444
| 0.85941
| 0.676875
| 0.615651
| 0.360465
| 0.096186
| 0.069746
| 0.046471
| 0.032552
| 0.023697
| 0.016204
| 0.015626
| 0.012087
| 0.010994
| 0.673034
| 34,259
| 99.523987
| 184.42494
| 130.1322
| 0
| 0
| 27.527779
| 9
| 71
| 11
| 0
| 113
| 0
| 0
| 0
| 82
| 23
| 0
| 360
| 0
| 0
| 0
| 0
| 0
| 67
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 90
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5,111.4883
| 5,223.0464
| 5,102.561
| 7,006.5879
| 7,425.7695
| 1.984518
| 1.938271
| 1.987023
| 1.48727
| 1.41675
| 18
| 9
| 1
| 1.647596
| 31.215891
| 19.584703
| 21.57696
| 14.924026
| 12.138392
| 8.320192
| 30.965891
| 18.73115
| 20.29073
| 14.109251
| 11.108362
| 7.394649
| 0.755266
| 0.435608
| 0.302847
| 0.180888
| 0.114519
| 0.073946
| 4.581683
| 408.32782
| 35.56591
| 13.60869
| 12.184015
| 11.805012
| 0.618844
| 0.33594
| 0.160515
| 0.083378
| 134.55556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41
| 43
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.439024
| -1.666667
| 0.166667
| 675.92664
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 674.14569
| 46.699112
| 88.148872
| 94.907593
| 9.751966
| 116.0496
| 15.429726
| 0
| 0
| 17.775217
| 287.16455
| 44.809891
| 12.853045
| 51.570648
| 108.11083
| 0
| 46.35144
| 35.196827
| 114.22272
| 180.84846
| 36.498634
| 0
| 16.376654
| 0.980913
| 28.106575
| 293
|
S1(=O)(=O)CC(Cc2cc(O[C@@H](C(F)(F)F)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_311
| 1
|
Test
| 8.522879
| 547.62567
| 3.2989
| 3
| 3
| 9
| 37
| 1
| 5
| 3
| 114.61
| 106.251
| 133.22771
| 59.375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 4
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.9517
| 0
| 8.1838
| 0
| 0
| 22.790701
| 2.3818
| 0
| 0
| 0
| 9.7093
| 0
| -2.2488
| 0
| 9.0996
| 4.9063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5469
| 35.320202
| 7.4063
| 0
| 0
| 0
| 66.634499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5383
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.4879
| 0
| 2.0459
| 0
| 0
| 3.7984
| 0.5954
| 0
| 0
| 0
| 1.6182
| 0
| -1.1244
| 0
| 9.0996
| 4.9063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5469
| 17.660101
| 7.4063
| 0
| 0
| 0
| 16.6586
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5383
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 198
| 585.02368
| 228
| 439.46155
| 60
| 23.462772
| 1.675472
| 1.885379
| 0.206448
| 4,718
| 7.084084
| 33.692253
| 28
| 3.105441
| 0.224453
| 989,975.94
| 158.14983
| 204.30313
| 83.666664
| 19,367
| 34,361.77
| 43.813004
| 16
| 19,349
| 59,210.617
| 255.02702
| 180
| 2,776
| 163
| 82.397881
| 6.425407
| 5.924109
| 1,015
| 494
| 13.351352
| 2.287801
| 21.647554
| 12.752172
| 11.665253
| 7.368702
| 5.235507
| 3.350726
| 0.585069
| 0.326979
| 0.194421
| 0.106793
| 0.063078
| 0.036421
| 3,993.6667
| 182.61346
| 5.934377
| 216
| 0.980936
| 13.5
| 5.555556
| 3.5625
| 2.92
| 1.777778
| 1.263673
| 0.954861
| 0.785336
| 0.576875
| 0.392409
| 0.346154
| 0.092593
| 0.059375
| 0.054074
| 0.031746
| 0.02217
| 0.017051
| 0.015399
| 0.012018
| 0.008918
| 0.650579
| 24,705
| 87.703651
| 158.14983
| 116.54319
| 0
| 0
| 22.777779
| 9
| 48
| 11
| 0
| 62
| 0
| 0
| 0
| 35
| 13
| 0
| 132
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,903.6011
| 3,999.0154
| 3,899.1384
| 5,169.0654
| 5,418.0566
| 1.931027
| 1.880003
| 1.932582
| 1.492931
| 1.436284
| 17
| 9
| 0.888889
| 1.603837
| 28.008783
| 17.812717
| 19.583286
| 13.637847
| 10.425294
| 7.914819
| 27.758783
| 16.959164
| 18.297056
| 12.823072
| 9.395264
| 6.989276
| 0.750237
| 0.43485
| 0.304951
| 0.185842
| 0.113196
| 0.07597
| 4.384002
| 350.88205
| 31.787863
| 12.417627
| 11.72336
| 10.668373
| 0.618436
| 0.330675
| 0.148036
| 0.087569
| 105.80556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37
| 39
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.486486
| -1.666667
| 0.166667
| 652.92694
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 651.146
| 60.473282
| 71.510376
| 86.719269
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 329.27295
| 28.171394
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 37.954151
| 187.51576
| 152.09631
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 311
|
S1(=O)(=O)CC(Cc2cc(O[C@H](COCCOC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_324
| 1
|
Test
| 8.39794
| 621.70428
| 2.6883
| 5
| 3
| 14
| 42
| 1
| 5
| 3
| 133.07001
| 117.751
| 150.5667
| 66.153999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 7
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 3
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.6178
| 0
| 12.5703
| 0
| 0
| 23.0389
| 2.283
| 0
| 0
| 0
| 9.8861
| 0
| -2.3179
| 0
| 9.3956
| 4.9439
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.8139
| 35.883801
| 23.9375
| 0
| 0
| 0
| 70.744499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5568
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.6545
| 0
| 1.7958
| 0
| 0
| 3.8398
| 0.5708
| 0
| 0
| 0
| 1.6477
| 0
| -1.1589
| 0
| 9.3956
| 4.9439
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.8139
| 17.9419
| 7.9792
| 0
| 0
| 0
| 17.6861
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5568
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 218
| 669.02368
| 249
| 488.46155
| 66
| 26.928509
| 1.708475
| 1.898673
| 0.192705
| 6,808
| 7.907085
| 37.503746
| 28
| 3.382707
| 0.220875
| 2,083,897.9
| 186.69359
| 241.89781
| 95.666664
| 27,743
| 48,432
| 57.750568
| 16
| 27,674
| 82,596.461
| 324.19049
| 230
| 3,956
| 268
| 93.834831
| 6.730027
| 6.08376
| 1,377
| 672
| 16
| 2.476191
| 24.585371
| 14.357345
| 12.57938
| 7.939333
| 5.659461
| 3.618325
| 0.585366
| 0.326303
| 0.193529
| 0.105858
| 0.061516
| 0.035474
| 5,897.8335
| 238.31241
| 6.624845
| 216
| 0.97891
| 13.5
| 5.555556
| 3.9375
| 3.16
| 2
| 1.488163
| 1.154514
| 0.867473
| 0.6625
| 0.487399
| 0.306818
| 0.08547
| 0.059659
| 0.050159
| 0.030303
| 0.021568
| 0.016493
| 0.013554
| 0.011229
| 0.008704
| 0.595253
| 39,570
| 99.729576
| 186.69359
| 133.97833
| 0
| 0
| 26.277779
| 9
| 88
| 11
| 0
| 62
| 0
| 0
| 0
| 120
| 36
| 0
| 182
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5,631.9063
| 5,745.1084
| 5,627.3477
| 7,947.814
| 8,405.8037
| 1.943004
| 1.901239
| 1.944171
| 1.412824
| 1.345323
| 21
| 11
| 0.909091
| 1.610742
| 31.544317
| 20.350721
| 21.228498
| 14.721297
| 11.704998
| 8.81773
| 31.294317
| 19.497169
| 19.942266
| 13.906523
| 10.674969
| 7.892187
| 0.745103
| 0.443117
| 0.306804
| 0.18542
| 0.116032
| 0.077374
| 4.803207
| 410.78809
| 36.729939
| 15.706197
| 14.497292
| 13.73542
| 0.600057
| 0.319881
| 0.152157
| 0.088994
| 117.30556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 42
| 44
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.428571
| -1.666667
| 0.166667
| 761.57983
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 759.79889
| 83.373024
| 71.510376
| 106.72774
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 395.01758
| 48.179867
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 27.648426
| 167.33708
| 271.22513
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 324
|
S1(=O)(=O)CC(Cc2cc(OCC(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_347
| 1
|
Test
| 8.221849
| 515.6087
| 2.4271
| 3
| 3
| 9
| 35
| 0
| 4
| 3
| 114.61
| 96.500999
| 127.9198
| 57.631001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.973
| 0
| 8.8624
| 0
| 0
| 23.0427
| 1.7941
| 0
| 0
| 0
| 10.3405
| 0
| 1.7554
| 0
| 9.0645
| 4.9343
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.4813
| 35.167999
| 7.4213
| 0
| 0
| 0
| 50.371201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4778
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.991
| 0
| 1.7725
| 0
| 0
| 3.8404
| 0.4485
| 0
| 0
| 0
| 1.7234
| 0
| 1.7554
| 0
| 9.0645
| 4.9343
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.4813
| 17.584
| 7.4213
| 0
| 0
| 0
| 16.7904
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4778
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 184
| 523.02368
| 211
| 382.46155
| 55
| 22.769625
| 1.721312
| 1.916615
| 0.209567
| 4,086
| 6.867227
| 32.260391
| 25
| 3.109191
| 0.230172
| 83,806.234
| 145.13785
| 190.1367
| 78.166664
| 16,840
| 29,160.846
| 40.527348
| 14
| 16,867
| 49,385.848
| 233.48572
| 165
| 2,397
| 162
| 70.767487
| 6.296628
| 5.211548
| 951
| 461
| 13.171429
| 2.23347
| 20.476696
| 12.216858
| 11.06565
| 6.968825
| 5.152928
| 3.285446
| 0.585048
| 0.330185
| 0.201194
| 0.108888
| 0.064412
| 0.037764
| 3,436
| 165.84665
| 5.681317
| 216
| 0.990556
| 11.5
| 4.666667
| 3.3125
| 2.68
| 1.472222
| 1.080816
| 0.864583
| 0.711262
| 0.458125
| 0.289154
| 0.310811
| 0.084848
| 0.060227
| 0.052549
| 0.028867
| 0.021192
| 0.016627
| 0.014818
| 0.010654
| 0.007815
| 0.600594
| 20,799
| 81.557861
| 145.13785
| 111.84904
| 0
| 0
| 21.027779
| 9
| 48
| 11
| 0
| 45
| 0
| 0
| 0
| 35
| 13
| 0
| 97
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,398.0625
| 3,471.5679
| 3,394.9526
| 4,389.3457
| 4,582.5806
| 1.888292
| 1.843502
| 1.889486
| 1.496413
| 1.444377
| 17
| 9
| 0.888889
| 1.578554
| 26.215891
| 17.101393
| 18.051708
| 12.617954
| 10.234893
| 7.703084
| 25.965891
| 16.247839
| 16.765478
| 11.80318
| 9.204864
| 6.777541
| 0.741883
| 0.439131
| 0.304827
| 0.184425
| 0.115061
| 0.077903
| 4.313788
| 321.93311
| 29.873257
| 12.453005
| 11.71682
| 10.628909
| 0.605068
| 0.321166
| 0.155732
| 0.092951
| 96.055557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35
| 37
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.514286
| -1.666667
| 0.166667
| 622.3631
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 620.58221
| 56.023922
| 76.093216
| 86.719269
| 9.751966
| 7.938765
| 15.429726
| 36.036945
| 0
| 17.775217
| 316.59412
| 28.171394
| 12.853045
| 87.60759
| 0
| 0
| 56.657166
| 27.648426
| 154.64345
| 163.05376
| 54.293354
| 0
| 8.188327
| 4.582838
| 24.663788
| 347
|
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_348
| 1
|
Test
| 8.221849
| 533.59912
| 2.9214
| 3
| 3
| 9
| 36
| 0
| 4
| 3
| 114.61
| 104.418
| 128.80949
| 57.540001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.8998
| 0
| 7.6904
| 0
| 0
| 22.572001
| 3.3374
| 0
| 0
| 0
| 9.4136
| 0
| -2.3086
| 0
| 8.9036
| 4.8794
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.4161
| 35.058201
| 6.9306
| 0
| 0
| 0
| 63.735001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9666
| 0
| 1.5381
| 0
| 0
| 3.762
| 1.1125
| 0
| 0
| 0
| 1.5689
| 0
| -1.1543
| 0
| 8.9036
| 4.8794
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.4161
| 17.5291
| 6.9306
| 0
| 0
| 0
| 15.9338
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5431
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 192
| 579.02368
| 219
| 426.46155
| 56
| 23.057306
| 1.694118
| 1.897393
| 0.208255
| 4,415
| 7.007937
| 33.009712
| 27
| 3.09761
| 0.22837
| 278,507.81
| 151.29852
| 197.35229
| 81.666664
| 18,159
| 32,822.383
| 42.546295
| 15
| 18,168
| 57,428
| 245.27777
| 173
| 2,602
| 156
| 78.978073
| 6.298328
| 5.882443
| 984
| 478
| 13.277778
| 2.277778
| 20.777309
| 12.292674
| 11.267413
| 6.995336
| 5.159737
| 3.296503
| 0.577147
| 0.323491
| 0.194266
| 0.107621
| 0.0637
| 0.037039
| 3,727.8333
| 175.06723
| 5.833211
| 216
| 0.970474
| 13
| 4.888889
| 3.4375
| 2.84
| 1.638889
| 1.223674
| 0.923611
| 0.760645
| 0.498125
| 0.363534
| 0.342105
| 0.084291
| 0.061384
| 0.054615
| 0.030922
| 0.022661
| 0.016793
| 0.015523
| 0.011069
| 0.009088
| 0.639365
| 22,907
| 84.489075
| 151.29852
| 114.11062
| 0
| 0
| 22.277779
| 9
| 48
| 11
| 0
| 62
| 0
| 0
| 0
| 35
| 13
| 0
| 132
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,667.5403
| 3,744.0325
| 3,663.1743
| 4,817.8896
| 5,055.9316
| 1.897717
| 1.854474
| 1.899295
| 1.482646
| 1.425088
| 17
| 9
| 0.888889
| 1.584562
| 27.13854
| 17.391996
| 19.179848
| 12.768274
| 10.305892
| 7.801667
| 26.88854
| 16.538445
| 17.893616
| 11.9535
| 9.275862
| 6.876124
| 0.746904
| 0.435222
| 0.308511
| 0.1839
| 0.114517
| 0.07726
| 4.355087
| 335.62927
| 30.801222
| 12.196161
| 12.336887
| 10.434907
| 0.614187
| 0.314669
| 0.149439
| 0.089618
| 103.97222
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36
| 38
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5
| -1.666667
| 0.166667
| 626.56268
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 624.7818
| 56.023922
| 71.510376
| 86.719269
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 307.35806
| 28.171394
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 27.648426
| 154.64345
| 163.05376
| 43.335911
| 0
| 8.188327
| 0
| 26.385181
| 348
|
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_372
| 1
|
Test
| 8.096911
| 505.66501
| 2.7398
| 3
| 3
| 8
| 35
| 0
| 4
| 3
| 108.46
| 86.834999
| 134.9202
| 60.931999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 5
| 0
| 0
| 6
| 3
| 0
| 0
| 1
| 6
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.1506
| 0
| 11.5881
| 0
| 0
| 24.5147
| 4.1457
| 0
| 0
| 0.9635
| 13.5626
| 0
| 1.8113
| 0
| 0
| 5.0765
| 0
| 4.7607
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.802999
| 50.872002
| 0
| 0
| 0
| 0
| 19.312099
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3456
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.6301
| 0
| 2.3176
| 0
| 0
| 4.0858
| 1.3819
| 0
| 0
| 0.9635
| 2.2604
| 0
| 1.8113
| 0
| 0
| 5.0765
| 0
| 4.7607
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.802999
| 16.9573
| 0
| 0
| 0
| 0
| 19.312099
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3456
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 184
| 441.02368
| 212
| 356.46155
| 56
| 22.769625
| 1.721312
| 1.916615
| 0.209567
| 4,068
| 6.836975
| 32.227455
| 25
| 3.109191
| 0.229583
| 82,084.953
| 145.83308
| 189.99643
| 75.166664
| 16,763
| 25,995.846
| 40.122448
| 14
| 16,783
| 39,934.152
| 232.45714
| 165
| 2,361
| 156
| 57.480537
| 6.768212
| 5.113435
| 951
| 461
| 13.171429
| 2.23347
| 21.566067
| 12.855483
| 11.520612
| 7.366252
| 5.555522
| 3.580095
| 0.616173
| 0.347445
| 0.209466
| 0.113327
| 0.066137
| 0.039342
| 3,364
| 162.3714
| 5.58984
| 216
| 1.042337
| 11.5
| 4.444445
| 3.4375
| 3.04
| 1.506944
| 0.996735
| 0.809028
| 0.711262
| 0.458125
| 0.289154
| 0.310811
| 0.080808
| 0.061384
| 0.055273
| 0.027906
| 0.021207
| 0.016855
| 0.014818
| 0.010654
| 0.007815
| 0.599716
| 20,694
| 81.991196
| 145.83308
| 110.1337
| 0
| 0
| 19.527779
| 9
| 50
| 11
| 0
| 11
| 0
| 0
| 0
| 44
| 16
| 0
| 28
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,401.4077
| 3,473.6602
| 3,400.5259
| 4,071.2026
| 4,183.3252
| 1.887325
| 1.843133
| 1.887685
| 1.590333
| 1.553502
| 17
| 9
| 0.888889
| 1.584612
| 26.215891
| 17.139397
| 17.923046
| 12.466355
| 10.66553
| 8.136304
| 25.965891
| 16.285845
| 16.636816
| 11.651581
| 9.635501
| 7.210761
| 0.741883
| 0.440158
| 0.302488
| 0.179255
| 0.114708
| 0.079239
| 4.286633
| 323.8316
| 29.989216
| 12.530725
| 11.378344
| 10.73676
| 0.600884
| 0.325505
| 0.170032
| 0.101773
| 86.388885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35
| 37
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.514286
| -1.666667
| 0.166667
| 651.56403
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 649.78308
| 80.198685
| 58.65733
| 102.60191
| 0
| 10.58502
| 10.364537
| 0
| 0
| 17.775217
| 371.38132
| 18.41943
| 17.938335
| 58.091949
| 0
| 0
| 75.542885
| 25.879009
| 252.32367
| 136.07368
| 26.462772
| 0
| 16.168497
| 0
| 24.663788
| 372
|
S1(=O)(=O)CC(Cc2cc(OCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_544
| 1
|
Test
| 7.619789
| 479.62769
| 2.2628
| 3
| 3
| 8
| 33
| 0
| 4
| 3
| 114.61
| 81.167999
| 128.10741
| 57.813
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.3515
| 0
| 11.0573
| 0
| 0
| 23.944599
| 4.0435
| 0
| 0
| 0
| 12.1098
| 0
| 1.8081
| 0
| 9.3725
| 5.0399
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.606899
| 35.3792
| 8.3472
| 0
| 0
| 0
| 18.4244
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3523
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8379
| 0
| 2.2115
| 0
| 0
| 3.9908
| 1.3478
| 0
| 0
| 0
| 2.0183
| 0
| 1.8081
| 0
| 9.3725
| 5.0399
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.606899
| 17.6896
| 8.3472
| 0
| 0
| 0
| 18.4244
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3523
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 174
| 417.02368
| 201
| 336.46155
| 53
| 21.671013
| 1.736842
| 1.928413
| 0.214813
| 3,434
| 6.503788
| 30.650995
| 24
| 3.048203
| 0.230991
| 24,833.273
| 134.31648
| 175.51378
| 71.166664
| 14,226
| 21,969.77
| 34.920109
| 13
| 14,277
| 33,637.539
| 208.12122
| 149
| 1,951
| 143
| 54.461926
| 6.283022
| 5.093789
| 845
| 408
| 12.363636
| 2.170799
| 20.143417
| 12.07928
| 10.796573
| 6.903841
| 5.155656
| 3.268051
| 0.610407
| 0.345122
| 0.207626
| 0.111352
| 0.066098
| 0.039374
| 2,858.3333
| 146.0843
| 5.393559
| 216
| 1.035367
| 10.5
| 4.444445
| 3.3125
| 2.6
| 1.361111
| 0.915918
| 0.809028
| 0.686571
| 0.418125
| 0.181614
| 0.3
| 0.08547
| 0.0625
| 0.053061
| 0.02896
| 0.020354
| 0.017588
| 0.014925
| 0.010721
| 0.005859
| 0.593579
| 16,592
| 76.695442
| 134.31648
| 104.98194
| 0
| 0
| 18.527779
| 9
| 48
| 11
| 0
| 11
| 0
| 0
| 0
| 35
| 13
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,863.1072
| 2,930.7581
| 2,862.3027
| 3,546.8938
| 3,654.8376
| 1.886507
| 1.837661
| 1.886872
| 1.544058
| 1.50514
| 16
| 8
| 1
| 1.580992
| 24.63854
| 16.24555
| 16.869186
| 12.162612
| 10.058274
| 7.435853
| 24.38854
| 15.391997
| 15.582956
| 11.347837
| 9.028245
| 6.510309
| 0.739047
| 0.439771
| 0.299672
| 0.18303
| 0.115747
| 0.078437
| 4.154768
| 298.83441
| 28.019377
| 11.661364
| 10.526099
| 9.901338
| 0.60083
| 0.331213
| 0.166789
| 0.096479
| 80.722221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33
| 35
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.545455
| -1.666667
| 0.166667
| 613.96393
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 612.18304
| 66.329643
| 71.510376
| 86.719269
| 9.751966
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 338.50897
| 28.171394
| 12.853045
| 51.570648
| 0
| 0
| 56.657166
| 37.954151
| 187.51576
| 169.89104
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 544
|
S1(=O)(=O)CC(Cc2cc(O[C@@H](COCC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_612
| 1
|
Test
| 7.49485
| 591.67828
| 3.168
| 4
| 3
| 12
| 40
| 1
| 5
| 3
| 123.84
| 112.751
| 144.27119
| 63.681999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.970301
| 0
| 10.8905
| 0
| 0
| 22.990801
| 2.3202
| 0
| 0
| 0
| 9.8708
| 0
| -2.2936
| 0
| 9.3246
| 4.9361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7407
| 35.725498
| 15.8011
| 0
| 0
| 0
| 69.776001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5478
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7426
| 0
| 1.8151
| 0
| 0
| 3.8318
| 0.58
| 0
| 0
| 0
| 1.6451
| 0
| -1.1468
| 0
| 9.3246
| 4.9361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7407
| 17.8627
| 7.9005
| 0
| 0
| 0
| 17.444
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5478
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 210
| 629.02368
| 241
| 468.46155
| 64
| 25.542213
| 1.696113
| 1.893743
| 0.197866
| 5,853
| 7.503846
| 35.916187
| 28
| 3.249582
| 0.219697
| 1,237,609.5
| 175.90556
| 226.35368
| 90.666664
| 23,905
| 41,588.848
| 50.814999
| 16
| 23,844
| 70,518.461
| 292.64999
| 207
| 3,426
| 210
| 89.67289
| 6.646171
| 6.040012
| 1,205
| 588
| 14.7
| 2.35
| 23.470015
| 13.867528
| 12.171132
| 7.711663
| 5.55172
| 3.55673
| 0.58675
| 0.330179
| 0.193193
| 0.105639
| 0.061686
| 0.035567
| 5,017.1665
| 212.62048
| 6.291355
| 216
| 0.990538
| 13.5
| 5.555556
| 3.9375
| 3.16
| 2
| 1.365714
| 1.060764
| 0.842782
| 0.6125
| 0.45026
| 0.321429
| 0.088183
| 0.061523
| 0.051803
| 0.03125
| 0.020693
| 0.016574
| 0.014531
| 0.011343
| 0.009005
| 0.617329
| 32,292
| 95.27433
| 175.90556
| 126.77122
| 0
| 0
| 24.777779
| 9
| 65
| 11
| 0
| 62
| 0
| 0
| 0
| 70
| 23
| 0
| 151
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,843.5342
| 4,949.4893
| 4,838.9502
| 6,633.6318
| 6,986.8267
| 1.955237
| 1.909397
| 1.956579
| 1.462149
| 1.398628
| 19
| 10
| 0.9
| 1.622199
| 30.130104
| 19.350721
| 20.521391
| 14.221297
| 11.338008
| 8.61106
| 29.880104
| 18.497169
| 19.235161
| 13.406523
| 10.307978
| 7.685516
| 0.747003
| 0.440409
| 0.30532
| 0.183651
| 0.114533
| 0.076855
| 4.611596
| 388.44757
| 34.751499
| 14.364024
| 13.211417
| 12.479283
| 0.60506
| 0.32397
| 0.155321
| 0.093154
| 112.30556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 40
| 42
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.45
| -1.666667
| 0.166667
| 720.43549
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 718.6546
| 74.147835
| 71.510376
| 96.723503
| 9.751966
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 373.10269
| 38.175629
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 37.954151
| 194.35304
| 202.76335
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 612
|
S1(=O)(=O)CC(Cc2cc(OCC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_629
| 1
|
Test
| 7.443698
| 515.6087
| 2.7159
| 3
| 3
| 9
| 35
| 0
| 4
| 3
| 114.61
| 96.750999
| 128.59309
| 57.631001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0014
| 0
| 8.5219
| 0
| 0
| 27.1257
| 3.8185
| 0
| 0
| 0
| 11.1143
| 0
| -2.1158
| 0
| 9.3666
| 4.973
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5343
| 35.2453
| 7.2298
| 0
| 0
| 0
| 46.024899
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4249
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0005
| 0
| 1.7044
| 0
| 0
| 3.8751
| 1.2728
| 0
| 0
| 0
| 2.2229
| 0
| -1.0579
| 0
| 9.3666
| 4.973
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5343
| 17.6227
| 7.2298
| 0
| 0
| 0
| 15.3416
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4249
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 186
| 523.02368
| 211
| 391.46155
| 53
| 22.651842
| 1.714286
| 1.910176
| 0.210111
| 4,154
| 6.981513
| 32.36187
| 26
| 3.100891
| 0.234603
| 90,854.414
| 144.36366
| 190.71075
| 78.166664
| 17,130
| 29,879.309
| 41.510204
| 14
| 17,175
| 50,709.539
| 237.37143
| 168
| 2,428
| 154
| 67.447205
| 5.748284
| 5.753946
| 957
| 464
| 13.257143
| 2.321633
| 20.476696
| 12.187025
| 11.150138
| 6.921942
| 5.107198
| 3.277794
| 0.585048
| 0.329379
| 0.19911
| 0.111644
| 0.066327
| 0.038562
| 3,507.3333
| 169.28972
| 5.862853
| 216
| 0.988137
| 12.5
| 4.666667
| 3
| 2.648889
| 1.583333
| 1.060408
| 0.807292
| 0.715545
| 0.498125
| 0.330476
| 0.337838
| 0.083333
| 0.056604
| 0.054059
| 0.031046
| 0.020792
| 0.016475
| 0.015901
| 0.011321
| 0.008474
| 0.627369
| 21,562
| 81.273926
| 144.36366
| 110.78049
| 0
| 0
| 21.027779
| 9
| 48
| 11
| 0
| 51
| 0
| 0
| 0
| 35
| 13
| 0
| 105
| 0
| 0
| 0
| 0
| 0
| 30
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,451.8958
| 3,529.9058
| 3,448.8191
| 4,507.686
| 4,710.4946
| 1.858014
| 1.812267
| 1.859114
| 1.456785
| 1.40497
| 17
| 9
| 0.888889
| 1.55177
| 26.268297
| 16.981314
| 18.662378
| 12.257012
| 9.917674
| 7.609281
| 26.018297
| 16.12776
| 17.376148
| 11.442238
| 8.887645
| 6.683737
| 0.74338
| 0.435885
| 0.310288
| 0.184552
| 0.115424
| 0.078632
| 4.3287
| 320.0784
| 29.873257
| 12.014735
| 12.612226
| 10.254836
| 0.611599
| 0.309469
| 0.147167
| 0.090519
| 96.305557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35
| 37
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.514286
| -1.666667
| 0.166667
| 622.44946
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 620.66852
| 56.023922
| 80.09037
| 86.719269
| 9.751966
| 61.994183
| 9.749552
| 0
| 0
| 0
| 318.12021
| 41.024441
| 0
| 33.795429
| 54.055416
| 0
| 65.23716
| 27.648426
| 159.3278
| 169.13155
| 37.655735
| 0
| 8.188327
| 0
| 26.385181
| 629
|
S1(=O)(=O)CC(Cc2cc(OCCF)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_664
| 1
|
Test
| 7.366531
| 497.61819
| 2.3146
| 3
| 3
| 9
| 34
| 0
| 4
| 3
| 114.61
| 88.667999
| 127.9596
| 57.722
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0453
| 0
| 10.7308
| 0
| 0
| 23.5068
| 3.8176
| 0
| 0
| 0
| 11.2532
| 0
| 1.7824
| 0
| 9.2231
| 4.9885
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.545799
| 35.276299
| 7.9028
| 0
| 0
| 0
| 35.248402
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4134
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0151
| 0
| 1.7885
| 0
| 0
| 3.9178
| 1.2725
| 0
| 0
| 0
| 1.8755
| 0
| 1.7824
| 0
| 9.2231
| 4.9885
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.545799
| 17.638201
| 7.9028
| 0
| 0
| 0
| 17.624201
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4134
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 178
| 469.02368
| 205
| 352.46155
| 54
| 22.364161
| 1.74359
| 1.930481
| 0.211458
| 3,759
| 6.700535
| 31.477316
| 24
| 3.114122
| 0.231142
| 31,227.969
| 139.47717
| 182.86003
| 74.666664
| 15,529
| 25,543.309
| 38.131489
| 13
| 15,570
| 41,455.691
| 221.11765
| 157
| 2,180
| 168
| 62.564365
| 6.293226
| 5.151002
| 918
| 444
| 13.058824
| 2.179931
| 20.228487
| 12.139435
| 10.901004
| 6.938717
| 5.148687
| 3.274634
| 0.594956
| 0.337207
| 0.205679
| 0.110138
| 0.065173
| 0.038525
| 3,146.1667
| 156.19826
| 5.532546
| 216
| 1.01162
| 10.5
| 4.444445
| 3.3125
| 2.6
| 1.416667
| 0.977143
| 0.836806
| 0.686571
| 0.438125
| 0.222936
| 0.291667
| 0.083857
| 0.061343
| 0.052
| 0.028912
| 0.020357
| 0.017078
| 0.014608
| 0.010686
| 0.006557
| 0.580507
| 18,694
| 78.959984
| 139.47717
| 109.0426
| 0
| 0
| 19.777779
| 9
| 48
| 11
| 0
| 28
| 0
| 0
| 0
| 35
| 13
| 0
| 62
| 0
| 0
| 0
| 0
| 0
| 17
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,129.9182
| 3,200.4766
| 3,127.9954
| 3,965.6807
| 4,115.5493
| 1.884303
| 1.837666
| 1.885095
| 1.516467
| 1.470563
| 17
| 9
| 0.888889
| 1.577146
| 25.345648
| 16.74555
| 17.22274
| 12.431615
| 10.153796
| 7.586525
| 25.095648
| 15.891997
| 15.936509
| 11.61684
| 9.123767
| 6.660981
| 0.738107
| 0.441444
| 0.300689
| 0.184394
| 0.115491
| 0.078364
| 4.250554
| 309.66574
| 28.945957
| 12.283958
| 11.127211
| 10.457969
| 0.597864
| 0.327195
| 0.162631
| 0.096035
| 88.222221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34
| 36
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.529412
| -1.666667
| 0.166667
| 618.16351
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 616.38263
| 63.468201
| 71.510376
| 86.719269
| 9.751966
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 345.57001
| 28.171394
| 12.853045
| 69.589119
| 0
| 0
| 56.657166
| 27.648426
| 154.64345
| 191.80591
| 43.942917
| 0
| 8.188327
| 0
| 24.663788
| 664
|
S1(=O)(=O)CC(Cc2cc(OC(C)C)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_665
| 1
|
Test
| 7.366531
| 493.6543
| 2.6403
| 3
| 3
| 8
| 34
| 0
| 4
| 3
| 114.61
| 83.000999
| 132.5256
| 59.647999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 4
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.0145
| 0
| 9.0715
| 0
| 0
| 24.1632
| 5.5671
| 0
| 0
| 0
| 12.4054
| 0
| 1.814
| 0
| 9.5685
| 5.0667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7377
| 35.641102
| 8.823
| 0
| 0
| 0
| 18.7633
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3475
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8029
| 0
| 2.2679
| 0
| 0
| 4.0272
| 1.3918
| 0
| 0
| 0
| 2.0676
| 0
| 1.814
| 0
| 9.5685
| 5.0667
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7377
| 17.820601
| 8.823
| 0
| 0
| 0
| 18.7633
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3475
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 180
| 423.02368
| 207
| 346.46155
| 54
| 22.076477
| 1.714286
| 1.914216
| 0.212831
| 3,728
| 6.645276
| 31.414772
| 25
| 3.043818
| 0.229026
| 72,356.977
| 140.16779
| 182.60918
| 73.166664
| 15,401
| 23,422.154
| 37.211071
| 14
| 15,434
| 35,306.152
| 219.29411
| 156
| 2,152
| 138
| 55.524296
| 6.410101
| 5.107009
| 876
| 424
| 12.470589
| 2.207613
| 21.01366
| 12.473901
| 11.530166
| 6.96667
| 5.232175
| 3.327495
| 0.618049
| 0.346497
| 0.213522
| 0.110582
| 0.065402
| 0.038692
| 3,115.1667
| 154.65919
| 5.513428
| 216
| 1.039492
| 11.5
| 4.444445
| 3.4375
| 2.68
| 1.5
| 0.955918
| 0.840278
| 0.711262
| 0.496875
| 0.210489
| 0.319444
| 0.082305
| 0.063657
| 0.052549
| 0.03
| 0.019915
| 0.017878
| 0.014818
| 0.01183
| 0.006014
| 0.612397
| 18,372
| 79.410019
| 140.16779
| 107.02524
| 0
| 0
| 19.027779
| 9
| 48
| 11
| 0
| 11
| 0
| 0
| 0
| 35
| 13
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,106.1682
| 3,179.3938
| 3,105.3799
| 3,886.697
| 4,010.9177
| 1.897732
| 1.848935
| 1.898067
| 1.538512
| 1.497598
| 16
| 8
| 1
| 1.58818
| 25.508783
| 16.601393
| 17.71006
| 12.2773
| 10.223115
| 7.616133
| 25.258783
| 15.747839
| 16.42383
| 11.462525
| 9.193085
| 6.690589
| 0.742905
| 0.43744
| 0.304145
| 0.181945
| 0.114914
| 0.077798
| 4.211758
| 311.62289
| 29.003893
| 11.87462
| 11.164441
| 10.129712
| 0.607178
| 0.323188
| 0.161429
| 0.095388
| 82.555557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34
| 36
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.529412
| -1.666667
| 0.166667
| 640.32819
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 638.54724
| 70.779007
| 71.510376
| 86.719269
| 9.751966
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 360.42386
| 28.171394
| 12.853045
| 51.570648
| 0
| 0
| 56.657166
| 48.259876
| 220.38809
| 153.07722
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 665
|
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1
|
BACE_668
| 1
|
Test
| 7.356547
| 629.4881
| 4.677
| 4
| 3
| 11
| 41
| 0
| 4
| 3
| 123.84
| 151.00101
| 122.8381
| 53.960999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 3
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.7632
| 0
| 0
| 15.8276
| -1.9253
| 0
| 0
| 0
| 2.792
| 0
| -15.5593
| 0
| 8.4418
| 4.1361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.759899
| 33.884701
| 11.0837
| 0
| 0
| 0
| 150.3821
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.9716
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1.4408
| 0
| 0
| 2.6379
| -0.4813
| 0
| 0
| 0
| 0.4653
| 0
| -5.1864
| 0
| 8.4418
| 4.1361
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.759899
| 16.942301
| 5.5418
| 0
| 0
| 0
| 15.0382
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.9716
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 220
| 927.02368
| 251
| 636.46155
| 65
| 25.542213
| 1.651007
| 1.864477
| 0.197866
| 6,248
| 7.619512
| 36.611668
| 31
| 3.134174
| 0.218081
| 22,310,482
| 183.31807
| 233.70079
| 101.66666
| 25,470
| 58,387.23
| 51.764427
| 18
| 25,369
| 131,479.23
| 304.78049
| 216
| 3,640
| 216
| 135.58043
| 6.379234
| 7.169904
| 1,197
| 586
| 14.292683
| 2.529447
| 20.823589
| 12.255639
| 10.189506
| 6.782425
| 5.129184
| 3.066761
| 0.507892
| 0.285015
| 0.152082
| 0.091654
| 0.052878
| 0.031293
| 5,359.6665
| 221.72511
| 6.50107
| 216
| 0.855045
| 16
| 5.333334
| 4.9375
| 3.142222
| 2.055556
| 1.732245
| 1.006944
| 0.85941
| 0.568125
| 0.715029
| 0.372093
| 0.079602
| 0.075962
| 0.046209
| 0.032118
| 0.024746
| 0.015257
| 0.016215
| 0.010521
| 0.013241
| 0.672723
| 35,103
| 98.896973
| 183.31807
| 131.9117
| 0
| 0
| 29.777779
| 9
| 67
| 11
| 0
| 182
| 0
| 0
| 0
| 74
| 21
| 0
| 493
| 0
| 0
| 0
| 0
| 0
| 97
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 465
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5,069.4883
| 5,183.8599
| 5,056.6362
| 7,523.8003
| 8,098.9639
| 1.99512
| 1.947662
| 1.998691
| 1.403061
| 1.319855
| 18
| 9
| 1
| 1.63142
| 31.215891
| 19.497169
| 22.168711
| 13.917273
| 12.302676
| 8.226749
| 30.965891
| 18.643616
| 20.882481
| 13.102498
| 11.272646
| 7.301206
| 0.755266
| 0.433572
| 0.311679
| 0.177061
| 0.116213
| 0.074502
| 4.617691
| 405.40469
| 35.391365
| 13.49764
| 13.614512
| 11.651217
| 0.619106
| 0.311834
| 0.159226
| 0.083518
| 150.55556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 41
| 43
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.439024
| -1.666667
| 0.166667
| 613.87561
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 612.09467
| 19.250387
| 79.058777
| 86.719269
| 19.503931
| 113.40334
| 74.550331
| 0
| 0
| 17.775217
| 203.61433
| 28.171394
| 22.605011
| 51.570648
| 108.11083
| 54.055416
| 17.159994
| 41.130569
| 56.026463
| 157.1615
| 36.498634
| 0
| 8.188327
| 0.980913
| 32.215881
| 668
|
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_671
| 1
|
Test
| 7.346788
| 475.66391
| 2.581
| 3
| 3
| 9
| 33
| 0
| 4
| 3
| 114.61
| 75.000999
| 132.41521
| 59.738998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.926201
| 0
| 15.0375
| 0
| 0
| 29.2369
| 4.5832
| 0
| 0
| 0
| 13.576
| 0
| 1.8536
| 0
| 9.9961
| 5.1592
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.8386
| 35.7953
| 8.997
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2265
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9815
| 0
| 2.5062
| 0
| 0
| 4.1767
| 1.5277
| 0
| 0
| 0
| 2.7152
| 0
| 1.8536
| 0
| 9.9961
| 5.1592
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.8386
| 17.8976
| 8.997
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2265
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 172
| 365.02368
| 197
| 305.46155
| 51
| 21.958694
| 1.767857
| 1.945298
| 0.213401
| 3,512
| 6.651515
| 30.803898
| 23
| 3.120638
| 0.236924
| 12,742.994
| 132.82802
| 176.20523
| 69.666664
| 14,552
| 20,900.23
| 36.977043
| 12
| 14,625
| 29,988
| 212.84848
| 152
| 2,008
| 166
| 43.894382
| 5.801773
| 4.990596
| 891
| 430
| 13.030303
| 2.214876
| 20.54991
| 12.473631
| 11.094747
| 6.992296
| 5.159634
| 3.325478
| 0.622725
| 0.356389
| 0.217544
| 0.116538
| 0.068795
| 0.041055
| 2,938.3333
| 150.17296
| 5.512477
| 216
| 1.069168
| 10
| 4.222222
| 2.875
| 2.408889
| 1.305556
| 0.89551
| 0.720486
| 0.641471
| 0.438125
| 0.189879
| 0.285714
| 0.082789
| 0.056373
| 0.051253
| 0.027778
| 0.0199
| 0.016011
| 0.014918
| 0.010953
| 0.005754
| 0.565688
| 17,405
| 75.816261
| 132.82802
| 104.65181
| 0
| 0
| 17.777779
| 9
| 48
| 11
| 0
| 0
| 0
| 0
| 0
| 35
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,940.2739
| 3,007.3713
| 2,940.6108
| 3,632.3035
| 3,730.2283
| 1.842795
| 1.796188
| 1.842604
| 1.507621
| 1.472554
| 17
| 9
| 0.888889
| 1.548621
| 24.475405
| 16.334867
| 16.705271
| 11.920352
| 9.765579
| 7.398617
| 24.225405
| 15.481314
| 15.419041
| 11.105577
| 8.73555
| 6.473073
| 0.734103
| 0.442323
| 0.302334
| 0.185093
| 0.116474
| 0.079914
| 4.222765
| 294.73581
| 28.077267
| 12.15878
| 11.399048
| 10.34501
| 0.594625
| 0.322059
| 0.160529
| 0.096899
| 74.555557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33
| 35
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.545455
| -1.666667
| 0.166667
| 636.21497
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 634.43402
| 70.779007
| 80.09037
| 86.719269
| 9.751966
| 7.938765
| 9.749552
| 0
| 0
| 0
| 371.18604
| 41.024441
| 0
| 33.795429
| 0
| 0
| 75.542885
| 32.09779
| 214.11502
| 175.96883
| 30.81846
| 0
| 8.188327
| 0
| 24.663788
| 671
|
S1(=O)(=O)CC(Cc2cc(CC)c(NC(=O)C[NH+](C)C)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_702
| 1
|
Test
| 7.283997
| 549.74078
| 1.1852
| 3
| 3
| 10
| 38
| 0
| 4
| 3
| 112.9
| 92.001999
| 146.25121
| 66.339996
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 1
| 6
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29.113199
| 0
| 14.0718
| 0
| 0
| 24.980301
| 4.2626
| 0
| 0
| 1.3659
| 14.2171
| 0
| 1.8259
| 0
| 0
| 5.1336
| 0
| 5.2688
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.062099
| 53.203999
| 0
| 0
| 0
| 0
| 20.1971
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3323
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8522
| 0
| 2.3453
| 0
| 0
| 4.1634
| 1.4209
| 0
| 0
| 1.3659
| 2.3695
| 0
| 1.8259
| 0
| 0
| 5.1336
| 0
| 5.2688
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.062099
| 17.734699
| 0
| 0
| 0
| 0
| 20.1971
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3323
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 198
| 462.02368
| 227
| 376.46155
| 60
| 24.561384
| 1.714286
| 1.908566
| 0.201778
| 5,210
| 7.411095
| 34.627834
| 26
| 3.254543
| 0.230019
| 345,414.25
| 162.41223
| 212.49883
| 81.666664
| 21,349
| 31,975.23
| 49.506924
| 15
| 21,342
| 47,509.152
| 274.21054
| 194
| 3,048
| 200
| 60.562828
| 7.098853
| 5.135677
| 1,145
| 557
| 14.657895
| 2.429363
| 23.773172
| 14.062591
| 12.771485
| 7.843751
| 5.88422
| 3.671677
| 0.62561
| 0.351565
| 0.216466
| 0.113678
| 0.066115
| 0.038649
| 4,340.5
| 193.38138
| 6.023023
| 216
| 1.054694
| 12.5
| 4.666667
| 3.8125
| 3.04
| 1.5625
| 1.262041
| 0.930556
| 0.77677
| 0.458125
| 0.322212
| 0.3125
| 0.079096
| 0.063542
| 0.050667
| 0.02694
| 0.022946
| 0.016044
| 0.014656
| 0.009959
| 0.007859
| 0.59635
| 28,753
| 89.325165
| 162.41223
| 119.27825
| 0
| 0
| 21.277779
| 24
| 88
| 22
| 0
| 17
| 0
| 0
| 0
| 44
| 16
| 0
| 28
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,365.3228
| 4,450.5444
| 4,364.502
| 5,315.0542
| 5,493.4063
| 1.874945
| 1.834189
| 1.875222
| 1.558111
| 1.514528
| 19
| 10
| 0.9
| 1.573999
| 28.500347
| 18.533245
| 19.263922
| 13.271093
| 11.486777
| 8.315456
| 28.250347
| 17.679691
| 17.97769
| 12.456319
| 10.456748
| 7.389913
| 0.74343
| 0.441992
| 0.304707
| 0.180526
| 0.117492
| 0.077789
| 4.526702
| 359.05634
| 32.949444
| 14.072118
| 12.883299
| 12.201801
| 0.59906
| 0.321625
| 0.167584
| 0.093992
| 91.555557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38
| 40
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.473684
| -1.666667
| 0.166667
| 735.97467
| -1.718616
| 0
| 0
| 0
| 0
| 0
| 0
| 737.6933
| 97.49025
| 58.65733
| 114.93381
| 0
| 10.58502
| 10.364537
| 0
| 0
| 17.775217
| 426.16852
| 14.919882
| 17.938335
| 58.091949
| 0
| 0
| 75.542885
| 25.879009
| 209.43065
| 226.4538
| 48.377659
| 6.176333
| 8.188327
| 7.98017
| 36.995682
| 702
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
|
BACE_706
| 1
|
Test
| 7.259637
| 497.46552
| 2.9525
| 3
| 3
| 6
| 30
| 0
| 4
| 3
| 99.589996
| 71.250999
| 121.2963
| 55.508999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0787
| 0
| 9.1802
| 0
| 0
| 27.325899
| 4.2349
| 0
| 0
| 0
| 11.5447
| 0
| 1.8183
| 0
| 0
| 5.0265
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.5809
| 34.713402
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2793
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0262
| 0
| 2.2951
| 0
| 0
| 3.9037
| 1.4116
| 0
| 0
| 0
| 2.3089
| 0
| 1.8183
| 0
| 0
| 5.0265
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.2904
| 17.356701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2793
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 336.09088
| 184
| 272.49857
| 47
| 19.879253
| 1.747573
| 1.93991
| 0.224285
| 2,653
| 6.098851
| 28.348991
| 23
| 2.932915
| 0.238666
| 7,093.9561
| 117.18278
| 154.68385
| 62.916668
| 11,112
| 16,155.447
| 29.191111
| 12
| 11,222
| 23,588.547
| 176.86667
| 125
| 1,556
| 122
| 42.790596
| 5.655856
| 4.967976
| 728
| 349
| 11.633333
| 1.991111
| 17.975275
| 10.897639
| 10.15987
| 6.464724
| 4.79424
| 3.019061
| 0.599176
| 0.340551
| 0.211664
| 0.115442
| 0.069482
| 0.041357
| 2,188.8333
| 122.70041
| 5.089189
| 216
| 1.021654
| 10
| 4.222222
| 2.75
| 2.288889
| 1.159722
| 0.835102
| 0.661458
| 0.555052
| 0.3525
| 0.136211
| 0.3125
| 0.087963
| 0.058511
| 0.055827
| 0.028993
| 0.021413
| 0.016536
| 0.015001
| 0.011371
| 0.005448
| 0.608115
| 12,105
| 68.737541
| 117.18278
| 103.17579
| 0
| 0
| 15.652778
| 0
| 20
| 3
| 0
| 0
| 0
| 8
| 0
| 38
| 14
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,185.9551
| 2,277.1272
| 2,185.5059
| 2,620.0771
| 2,652.0305
| 1.87005
| 1.792048
| 1.870302
| 1.562205
| 1.544573
| 15
| 8
| 0.875
| 1.550836
| 23.354084
| 15.374212
| 16.52183
| 12.032324
| 9.543345
| 7.003097
| 22.104084
| 13.943309
| 14.494017
| 10.412811
| 8.013314
| 5.767252
| 0.736803
| 0.435728
| 0.301959
| 0.185943
| 0.116135
| 0.079003
| 3.95887
| 261.48462
| 25.89418
| 10.689099
| 10.400905
| 9.226182
| 0.609484
| 0.32902
| 0.156227
| 0.091945
| 70.805557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.6
| -1.666667
| 0.166667
| 546.14758
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 544.36664
| 49.186646
| 67.237328
| 91.222099
| 0
| 7.938765
| 5.448194
| 0
| 0
| 0
| 325.11453
| 34.805656
| 0
| 33.795429
| 0
| 0
| 65.23716
| 58.279034
| 155.02644
| 147.21666
| 10.746737
| 0
| 16.376654
| 0
| 24.663788
| 706
|
Brc1cc(cc(F)c1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
|
BACE_707
| 1
|
Test
| 7.259637
| 514.47119
| 2.6788
| 2
| 3
| 6
| 31
| 0
| 4
| 3
| 105.38
| 76.917999
| 124.519
| 56.132
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0213
| 0
| 8.7529
| 0
| 0
| 23.346901
| 3.9011
| 0
| 0
| 0
| 11.3471
| 0
| 1.7933
| 0
| 8.7967
| 4.9694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.254299
| 34.681999
| 0
| 0
| 0
| 0
| 17.4499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3636
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0071
| 0
| 2.1882
| 0
| 0
| 3.8912
| 1.3004
| 0
| 0
| 0
| 1.8912
| 0
| 1.7933
| 0
| 8.7967
| 4.9694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.254299
| 17.341
| 0
| 0
| 0
| 0
| 17.4499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3636
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166
| 376.09088
| 192
| 299.49857
| 50
| 20.284718
| 1.722222
| 1.923883
| 0.222032
| 2,882
| 6.197849
| 29.080379
| 24
| 2.927457
| 0.234488
| 18,626.842
| 123.32241
| 161.40506
| 65.916664
| 12,023
| 18,141.561
| 30.634756
| 13
| 12,107
| 27,300.029
| 185.93549
| 132
| 1,672
| 118
| 50.355408
| 6.010018
| 5.054104
| 755
| 363
| 11.709678
| 1.995838
| 18.406027
| 11.068357
| 10.347247
| 6.591474
| 4.871506
| 3.056503
| 0.593743
| 0.335405
| 0.206945
| 0.11172
| 0.066733
| 0.040217
| 2,380.6667
| 129.2809
| 5.179062
| 216
| 1.006214
| 10.5
| 4.444445
| 3.1875
| 2.4
| 1.215278
| 0.875918
| 0.777778
| 0.600151
| 0.3525
| 0.169268
| 0.318182
| 0.088889
| 0.06375
| 0.054545
| 0.029641
| 0.021364
| 0.018088
| 0.014638
| 0.011016
| 0.00651
| 0.620112
| 13,330
| 71.731262
| 123.32241
| 106.21724
| 0
| 0
| 16.652779
| 9
| 37
| 11
| 0
| 11
| 0
| 11
| 0
| 12
| 6
| 0
| 23
| 0
| 23
| 0
| 0
| 0
| 7
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,389.3779
| 2,471.8193
| 2,387.8818
| 2,865.5676
| 2,926.2222
| 1.878057
| 1.814526
| 1.878882
| 1.57565
| 1.546475
| 15
| 8
| 0.875
| 1.569284
| 24.224327
| 15.784896
| 17.039297
| 12.487666
| 10.162463
| 7.074574
| 22.974327
| 14.353992
| 15.011485
| 10.911406
| 8.470567
| 5.878012
| 0.741107
| 0.434969
| 0.30023
| 0.184939
| 0.116035
| 0.077342
| 3.996275
| 275.29041
| 26.818884
| 10.868204
| 10.160846
| 9.402358
| 0.612558
| 0.334767
| 0.15974
| 0.089745
| 76.472221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.580645
| -1.666667
| 0.166667
| 558.23022
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 556.44928
| 49.186646
| 71.510376
| 86.719269
| 0
| 7.938765
| 10.747543
| 0
| 0
| 17.775217
| 314.35239
| 18.41943
| 12.853045
| 51.570648
| 0
| 0
| 56.657166
| 58.279034
| 155.02644
| 136.07368
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 707
|
S1(=O)(=O)CC(Cc2cc(OCCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_708
| 1
|
Test
| 7.251812
| 493.6543
| 2.7865
| 3
| 3
| 9
| 34
| 0
| 4
| 3
| 114.61
| 82.667999
| 132.63161
| 59.647999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.7064
| 0
| 14.0519
| 0
| 0
| 24.1474
| 4.1021
| 0
| 0
| 0
| 12.3956
| 0
| 1.8147
| 0
| 9.5331
| 5.0657
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7204
| 35.6082
| 8.6978
| 0
| 0
| 0
| 18.699699
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3447
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9266
| 0
| 2.342
| 0
| 0
| 4.0246
| 1.3674
| 0
| 0
| 0
| 2.0659
| 0
| 1.8147
| 0
| 9.5331
| 5.0657
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7204
| 17.8041
| 8.6978
| 0
| 0
| 0
| 18.699699
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3447
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 178
| 421.02368
| 205
| 340.46155
| 54
| 22.364161
| 1.74359
| 1.930481
| 0.211458
| 3,759
| 6.700535
| 31.477316
| 24
| 3.114122
| 0.231142
| 31,227.969
| 139.47717
| 182.86003
| 73.166664
| 15,529
| 23,581.309
| 38.131489
| 13
| 15,570
| 35,512.461
| 221.11765
| 157
| 2,180
| 168
| 55.338322
| 6.386976
| 5.101415
| 918
| 444
| 13.058824
| 2.179931
| 20.850523
| 12.57928
| 11.212022
| 7.06569
| 5.212173
| 3.343031
| 0.613251
| 0.349424
| 0.211548
| 0.112154
| 0.065977
| 0.03933
| 3,146.1667
| 156.19826
| 5.532546
| 216
| 1.048273
| 10.5
| 4.444445
| 3.3125
| 2.6
| 1.416667
| 0.977143
| 0.836806
| 0.686571
| 0.438125
| 0.222936
| 0.291667
| 0.083857
| 0.061343
| 0.052
| 0.028912
| 0.020357
| 0.017078
| 0.014608
| 0.010686
| 0.006557
| 0.580507
| 18,694
| 78.959984
| 139.47717
| 107.98194
| 0
| 0
| 19.027779
| 9
| 48
| 11
| 0
| 11
| 0
| 0
| 0
| 35
| 13
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,140.9182
| 3,210.822
| 3,140.1323
| 3,918.1831
| 4,044.2764
| 1.879859
| 1.833682
| 1.880187
| 1.528554
| 1.487568
| 17
| 9
| 0.888889
| 1.577146
| 25.345648
| 16.74555
| 17.22274
| 12.431615
| 10.153796
| 7.586525
| 25.095648
| 15.891997
| 15.936509
| 11.61684
| 9.123767
| 6.660981
| 0.738107
| 0.441444
| 0.300689
| 0.184394
| 0.115491
| 0.078364
| 4.250554
| 309.66574
| 29.003893
| 12.323178
| 11.164441
| 10.512357
| 0.597864
| 0.327195
| 0.162631
| 0.096035
| 82.222221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34
| 36
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.529412
| -1.666667
| 0.166667
| 640.32819
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 638.54724
| 70.779007
| 71.510376
| 86.719269
| 9.751966
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 360.42386
| 28.171394
| 12.853045
| 51.570648
| 0
| 0
| 66.962891
| 32.09779
| 209.43065
| 169.89104
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 708
|
Brc1cc(ccc1OC(=O)NC)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
|
BACE_723
| 1
|
Test
| 7.221849
| 540.4903
| 2.9718
| 4
| 3
| 8
| 33
| 0
| 4
| 3
| 117.69
| 80.000999
| 129.8329
| 58.780998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 7
| 4
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.2637
| 0
| 9.0628
| 0
| 0
| 27.172501
| 6.3382
| 0
| 0
| 0.3633
| 11.6555
| 0
| 0
| 0
| 0
| 4.9867
| 0
| 4.3705
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.368799
| 49.0853
| 7.0105
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3171
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.4212
| 0
| 2.2657
| 0
| 0
| 3.8818
| 1.5846
| 0
| 0
| 0.3633
| 2.3311
| 0
| 0
| 0
| 0
| 4.9867
| 0
| 4.3705
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.368799
| 16.361799
| 7.0105
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3171
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 170
| 408.09088
| 195
| 334.49857
| 51
| 22.076477
| 1.775785
| 1.952253
| 0.212831
| 3,592
| 6.803031
| 30.960299
| 22
| 3.225028
| 0.243804
| 11,973.888
| 131.84387
| 176.89447
| 70.416664
| 14,890
| 23,027.771
| 39.711662
| 12
| 14,985
| 35,528.223
| 217.69698
| 154
| 2,102
| 171
| 47.804058
| 5.743613
| 5.016124
| 935
| 451
| 13.666667
| 2.323232
| 19.421907
| 11.72978
| 9.727759
| 6.6804
| 4.936245
| 3.087933
| 0.588543
| 0.335137
| 0.194555
| 0.11134
| 0.065817
| 0.038599
| 2,952.3333
| 150.88847
| 5.517108
| 216
| 1.00541
| 9.5
| 4
| 2.75
| 2.511111
| 1.215278
| 0.93551
| 0.626736
| 0.555052
| 0.3525
| 0.243751
| 0.271429
| 0.08
| 0.053922
| 0.053428
| 0.025857
| 0.021262
| 0.014575
| 0.013876
| 0.009792
| 0.007386
| 0.54414
| 18,367
| 75.302101
| 131.84387
| 114.33723
| 0
| 0
| 17.902779
| 11
| 67
| 13
| 0
| 0
| 0
| 13
| 0
| 72
| 24
| 0
| 0
| 0
| 31
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,912.7119
| 3,017.3267
| 2,912.4253
| 3,740.3
| 3,847.1914
| 1.857313
| 1.788164
| 1.857445
| 1.472406
| 1.438939
| 18
| 9
| 1
| 1.517249
| 25.422998
| 17.005423
| 16.994894
| 12.844142
| 10.48491
| 7.887197
| 24.172998
| 15.574519
| 14.967082
| 11.322261
| 8.818798
| 6.419045
| 0.732515
| 0.444986
| 0.299342
| 0.188704
| 0.117584
| 0.080238
| 4.263031
| 292.12793
| 28.844576
| 13.186842
| 11.913281
| 11.526329
| 0.591486
| 0.329212
| 0.162572
| 0.095592
| 79.555557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33
| 35
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.545455
| -1.666667
| 0.166667
| 595.05084
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 593.2699
| 49.506618
| 81.564728
| 94.621742
| 9.499695
| 7.938765
| 5.448194
| 0
| 0
| 0
| 346.47107
| 18.41943
| 9.499695
| 58.512768
| 0
| 0
| 54.931438
| 76.453125
| 165.98389
| 142.15147
| 25.847788
| 0
| 8.188327
| 0
| 35.062889
| 723
|
S1(=O)(=O)CC(Cc2cc(F)c(NC(=O)C[NH+](C)C)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_728
| 1
|
Test
| 7.21467
| 521.68762
| 0.2428
| 3
| 3
| 9
| 36
| 0
| 4
| 3
| 112.9
| 88.834999
| 136.60899
| 62.669998
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5
| 0
| 5
| 0
| 0
| 7
| 3
| 0
| 0
| 1
| 5
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24.2054
| 0
| 11.157
| 0
| 0
| 27.6348
| 4.0804
| 0
| 0
| 1.2197
| 10.9056
| 0
| 1.8092
| 0
| 0
| 5.0573
| 0
| 4.8972
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7012
| 51.816002
| 0
| 0
| 0
| 0
| 19.135401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3525
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8411
| 0
| 2.2314
| 0
| 0
| 3.9478
| 1.3601
| 0
| 0
| 1.2197
| 2.1811
| 0
| 1.8092
| 0
| 0
| 5.0573
| 0
| 4.8972
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7012
| 17.271999
| 0
| 0
| 0
| 0
| 19.135401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3525
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 188
| 450.02368
| 214
| 359.46155
| 55
| 23.462772
| 1.728
| 1.918884
| 0.206448
| 4,647
| 7.376191
| 33.35799
| 25
| 3.232464
| 0.243046
| 107,480.34
| 148.60126
| 199.11368
| 77.666664
| 19,130
| 29,237.924
| 47.51852
| 14
| 19,192
| 44,406.848
| 258.16666
| 183
| 2,706
| 196
| 58.078979
| 6.651353
| 5.10756
| 1,089
| 528
| 14.666667
| 2.537037
| 22.143417
| 13.085263
| 12.120365
| 7.274327
| 5.419334
| 3.317549
| 0.615095
| 0.344349
| 0.216435
| 0.113661
| 0.066905
| 0.03903
| 3,853.8333
| 180.98447
| 6.101546
| 216
| 1.033047
| 12
| 4.444445
| 3.375
| 2.648889
| 1.388889
| 1.139592
| 0.720486
| 0.669942
| 0.4425
| 0.289154
| 0.315789
| 0.079365
| 0.061364
| 0.049979
| 0.027233
| 0.023257
| 0.01441
| 0.015226
| 0.010793
| 0.007414
| 0.597416
| 25,769
| 83.142944
| 148.60126
| 113.58612
| 0
| 0
| 20.277779
| 24
| 88
| 22
| 0
| 17
| 0
| 0
| 0
| 44
| 16
| 0
| 28
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,875.0581
| 3,956.9749
| 3,874.2737
| 4,764.7085
| 4,929.8789
| 1.804447
| 1.761022
| 1.804726
| 1.484335
| 1.441817
| 19
| 10
| 0.9
| 1.508421
| 26.922998
| 17.584557
| 18.533466
| 12.555261
| 10.722618
| 7.604795
| 26.672998
| 16.731003
| 17.247234
| 11.740486
| 9.692589
| 6.679252
| 0.740917
| 0.44029
| 0.307986
| 0.183445
| 0.119662
| 0.078579
| 4.459353
| 328.57816
| 30.975285
| 13.196901
| 12.905435
| 11.354939
| 0.602017
| 0.315107
| 0.159126
| 0.088725
| 88.388885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36
| 38
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5
| -1.666667
| 0.166667
| 683.41333
| -1.718616
| 0
| 0
| 0
| 0
| 0
| 0
| 685.13196
| 83.020203
| 67.237328
| 114.93381
| 0
| 7.938765
| 10.364537
| 0
| 0
| 17.775217
| 382.14346
| 14.919882
| 17.938335
| 58.091949
| 0
| 0
| 65.23716
| 27.648426
| 154.64345
| 237.21596
| 48.377659
| 6.176333
| 8.188327
| 7.98017
| 36.995682
| 728
|
S1(=O)(=O)CC(Cc2cc(OCCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_764
| 1
|
Test
| 7.124939
| 547.62567
| 1.9094
| 3
| 3
| 10
| 37
| 0
| 4
| 3
| 114.61
| 105.918
| 131.7211
| 59.375
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.9583
| 0
| 9.425901
| 0
| 0
| 23.061399
| 3.52
| 0
| 0
| 0
| 10.3876
| 0
| -1.999
| 0
| 9.1734
| 4.9289
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5599
| 35.334599
| 7.7847
| 0
| 0
| 0
| 64.902
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5052
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9861
| 0
| 1.571
| 0
| 0
| 3.8436
| 1.1733
| 0
| 0
| 0
| 1.7313
| 0
| -0.9995
| 0
| 9.1734
| 4.9289
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.5599
| 17.667299
| 7.7847
| 0
| 0
| 0
| 16.2255
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.5052
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 196
| 583.02368
| 223
| 430.46155
| 57
| 23.750454
| 1.70115
| 1.900096
| 0.205194
| 4,842
| 7.27027
| 33.88047
| 27
| 3.208397
| 0.230982
| 318,587.88
| 156.06239
| 205.19293
| 83.666664
| 19,882
| 35,571.383
| 46.828342
| 15
| 19,893
| 61,892.617
| 261.72974
| 184
| 2,876
| 179
| 80.01741
| 6.398695
| 5.685753
| 1,063
| 517
| 13.972973
| 2.353543
| 21.484417
| 12.792674
| 11.577199
| 7.247101
| 5.27687
| 3.345916
| 0.58066
| 0.328017
| 0.196224
| 0.109805
| 0.064352
| 0.038022
| 4,117.6665
| 188.28346
| 6.072877
| 216
| 0.984052
| 13
| 4.888889
| 3.5625
| 2.68
| 1.583333
| 1.181225
| 1.078125
| 0.772487
| 0.498125
| 0.289052
| 0.333333
| 0.082863
| 0.0625
| 0.050566
| 0.030449
| 0.021875
| 0.018588
| 0.013794
| 0.011321
| 0.007226
| 0.625289
| 26,086
| 86.530602
| 156.06239
| 117.11062
| 0
| 0
| 22.777779
| 9
| 48
| 11
| 0
| 68
| 0
| 0
| 0
| 35
| 13
| 0
| 144
| 0
| 0
| 0
| 0
| 0
| 40
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,046.3511
| 4,125.1558
| 4,041.9006
| 5,295.4971
| 5,553.8496
| 1.867973
| 1.827946
| 1.869395
| 1.461574
| 1.404744
| 18
| 9
| 1
| 1.566677
| 27.845648
| 17.891996
| 19.5334
| 13.004838
| 10.582065
| 7.761616
| 27.595648
| 17.038445
| 18.247169
| 12.190063
| 9.552034
| 6.836072
| 0.745828
| 0.436883
| 0.309274
| 0.184698
| 0.116488
| 0.077683
| 4.462686
| 345.39642
| 31.787863
| 12.840219
| 12.983869
| 11.031435
| 0.6111
| 0.313401
| 0.149171
| 0.085273
| 105.47222
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 37
| 39
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.486486
| -1.666667
| 0.166667
| 652.92694
| 23.695816
| 0
| 0
| 0
| 0
| 0
| 0
| 629.23114
| 60.473282
| 71.510376
| 86.719269
| 31.666849
| 61.994183
| 15.429726
| 0
| 0
| 17.775217
| 307.35806
| 28.171394
| 12.853045
| 51.570648
| 54.055416
| 0
| 56.657166
| 27.648426
| 176.55832
| 174.34039
| 36.498634
| 0
| 8.188327
| 0
| 26.385181
| 764
|
S1(=O)(=O)CC(Cc2cc(CC(OC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_769
| 1
|
Test
| 7.107905
| 561.65228
| 3.0917
| 3
| 3
| 10
| 38
| 0
| 5
| 3
| 114.61
| 107.751
| 138.3382
| 61.209999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 0
| 0
| 6
| 4
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.1054
| 0
| 9.4668
| 0
| 0
| 23.395599
| 2.6921
| 0
| 0
| 0
| 11.1525
| 0
| -2.1568
| 0
| 9.486301
| 4.9524
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7206
| 35.6511
| 7.4206
| 0
| 0
| 0
| 68.997101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.5264
| 0
| 1.8934
| 0
| 0
| 3.8993
| 0.673
| 0
| 0
| 0
| 1.8587
| 0
| -1.0784
| 0
| 9.486301
| 4.9524
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7206
| 17.8255
| 7.4206
| 0
| 0
| 0
| 17.2493
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.512
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 202
| 589.02368
| 233
| 432.46155
| 62
| 24.15592
| 1.682657
| 1.88831
| 0.203464
| 5,058
| 7.194879
| 34.406773
| 28
| 3.090291
| 0.221806
| 1,036,145.9
| 164.39384
| 211.46487
| 85.666664
| 20,723
| 36,318.309
| 45.590027
| 16
| 20,686
| 62,016.77
| 266.21054
| 188
| 2,972
| 172
| 84.227684
| 6.568545
| 5.915428
| 1,048
| 511
| 13.447369
| 2.31856
| 22.35466
| 13.140748
| 11.994629
| 7.782544
| 5.673141
| 3.593772
| 0.588281
| 0.328519
| 0.196633
| 0.109613
| 0.065209
| 0.038232
| 4,296.5
| 191.42107
| 6.040752
| 216
| 0.985556
| 13.5
| 5.555556
| 3.9375
| 2.92
| 1.833333
| 1.324898
| 0.982639
| 0.785336
| 0.596875
| 0.433731
| 0.3375
| 0.091075
| 0.063508
| 0.050345
| 0.031609
| 0.022082
| 0.016655
| 0.015103
| 0.011938
| 0.009228
| 0.639813
| 26,843
| 90.43486
| 164.39384
| 120.07008
| 0
| 0
| 23.277779
| 9
| 52
| 11
| 0
| 62
| 0
| 0
| 0
| 41
| 15
| 0
| 134
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4,284.9121
| 4,379.9004
| 4,280.1138
| 5,228.3159
| 5,414.8564
| 1.903398
| 1.856694
| 1.904936
| 1.59097
| 1.548357
| 17
| 9
| 0.888889
| 1.615848
| 28.715891
| 18.350721
| 19.787411
| 13.807958
| 11.11566
| 8.037843
| 28.465891
| 17.497169
| 18.501181
| 12.993183
| 10.085629
| 7.112299
| 0.749102
| 0.437429
| 0.303298
| 0.183003
| 0.115927
| 0.075663
| 4.445963
| 364.2746
| 32.77515
| 13.057057
| 11.962576
| 11.261765
| 0.612343
| 0.332649
| 0.157689
| 0.087522
| 107.30556
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 38
| 40
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.473684
| -1.666667
| 0.166667
| 679.22742
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 677.44647
| 67.02552
| 71.510376
| 96.723503
| 0
| 64.640434
| 10.364537
| 0
| 0
| 17.775217
| 351.18784
| 28.423664
| 12.853045
| 51.570648
| 54.055416
| 0
| 65.23716
| 21.714685
| 193.41629
| 179.90346
| 36.498634
| 0.980913
| 8.188327
| 0
| 26.385181
| 769
|
S1(=O)(=O)CC(Cc2cc(OCCOC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_825
| 1
|
Test
| 7
| 509.65369
| 1.7831
| 4
| 3
| 10
| 35
| 0
| 4
| 3
| 123.84
| 86.167999
| 134.40289
| 60.285
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 18.9247
| 0
| 13.0068
| 0
| 0
| 24.005699
| 4.023
| 0
| 0
| 0
| 12.092
| 0
| 1.8061
| 0
| 9.4944
| 5.0504
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7173
| 35.612301
| 16.6038
| 0
| 0
| 0
| 18.694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3675
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7312
| 0
| 2.1678
| 0
| 0
| 4.0009
| 1.341
| 0
| 0
| 0
| 2.0153
| 0
| 1.8061
| 0
| 9.4944
| 5.0504
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7173
| 17.806101
| 8.3019
| 0
| 0
| 0
| 18.694
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3675
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 182
| 457.02368
| 209
| 356.46155
| 55
| 23.057306
| 1.75
| 1.932434
| 0.208255
| 4,118
| 6.921009
| 32.322479
| 24
| 3.228445
| 0.232249
| 41,375.305
| 144.50557
| 190.37669
| 76.166664
| 16,972
| 26,684
| 41.426937
| 13
| 17,007
| 41,567.848
| 235.31429
| 166
| 2,426
| 193
| 58.310135
| 6.437613
| 5.124421
| 993
| 481
| 13.742857
| 2.26449
| 21.258772
| 12.569097
| 11.204821
| 7.149023
| 5.235111
| 3.31963
| 0.607394
| 0.339705
| 0.207497
| 0.111703
| 0.065439
| 0.0386
| 3,468
| 167.3912
| 5.701269
| 216
| 1.019116
| 10.5
| 4.444445
| 3.3125
| 2.6
| 1.416667
| 1.017959
| 0.883681
| 0.706979
| 0.438125
| 0.239465
| 0.283784
| 0.082305
| 0.060227
| 0.05098
| 0.028333
| 0.020359
| 0.016994
| 0.01414
| 0.010432
| 0.006652
| 0.567553
| 21,155
| 81.150192
| 144.50557
| 112.18905
| 0
| 0
| 20.027779
| 9
| 65
| 11
| 0
| 11
| 0
| 0
| 0
| 70
| 23
| 0
| 34
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,427.7292
| 3,500.0364
| 3,427.0342
| 4,418.7832
| 4,587.1665
| 1.875275
| 1.831455
| 1.875542
| 1.487411
| 1.441028
| 18
| 9
| 1
| 1.568455
| 26.052753
| 17.24555
| 17.576294
| 12.681615
| 10.344009
| 7.654069
| 25.802753
| 16.391996
| 16.290062
| 11.86684
| 9.31398
| 6.728525
| 0.737222
| 0.443027
| 0.301668
| 0.185419
| 0.116425
| 0.078239
| 4.351738
| 320.14188
| 29.989216
| 12.995293
| 11.792511
| 11.134818
| 0.595068
| 0.324309
| 0.160071
| 0.092874
| 85.722221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 35
| 37
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.514286
| -1.666667
| 0.166667
| 655.10828
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 653.32733
| 75.554832
| 71.510376
| 96.723503
| 9.751966
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 360.42386
| 38.175629
| 12.853045
| 51.570648
| 0
| 0
| 56.657166
| 27.648426
| 167.33708
| 231.51552
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 825
|
S1(=O)(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_849
| 0
|
Test
| 6.920819
| 451.57458
| 1.663
| 3
| 4
| 6
| 31
| 0
| 4
| 3
| 125.61
| 80.167999
| 118.5903
| 54.143002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0014
| 0
| 8.5764
| 0
| 0
| 22.998199
| 3.7582
| 0
| 0
| 0
| 10.164
| 0
| 1.7822
| 0
| 8.7536
| 4.9493
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31.131599
| 34.741699
| 0
| 0
| 0
| 0
| 17.542101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0005
| 0
| 2.1441
| 0
| 0
| 3.833
| 1.2527
| 0
| 0
| 0
| 1.694
| 0
| 1.7822
| 0
| 8.7536
| 4.9493
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.5658
| 17.370899
| 0
| 0
| 0
| 0
| 17.542101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4031
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166
| 401.02368
| 192
| 318.46155
| 50
| 20.284718
| 1.722222
| 1.923883
| 0.222032
| 2,882
| 6.197849
| 29.080379
| 24
| 2.927457
| 0.234488
| 18,626.842
| 123.32241
| 161.40506
| 67.166664
| 12,023
| 19,246.154
| 30.634756
| 13
| 12,107
| 30,514.615
| 185.93549
| 132
| 1,672
| 118
| 55.765648
| 5.880018
| 5.104885
| 755
| 363
| 11.709678
| 1.995838
| 18.475275
| 11.102981
| 10.38455
| 6.62012
| 4.892614
| 3.065968
| 0.595977
| 0.336454
| 0.207691
| 0.112205
| 0.067022
| 0.040342
| 2,380.6667
| 129.2809
| 5.179062
| 216
| 1.009362
| 10.5
| 4.444445
| 3.1875
| 2.4
| 1.215278
| 0.875918
| 0.777778
| 0.600151
| 0.3525
| 0.169268
| 0.318182
| 0.088889
| 0.06375
| 0.054545
| 0.029641
| 0.021364
| 0.018088
| 0.014638
| 0.011016
| 0.00651
| 0.620112
| 13,330
| 71.731262
| 123.32241
| 98.423012
| 0
| 0
| 17.527779
| 9
| 48
| 11
| 0
| 11
| 0
| 0
| 0
| 35
| 13
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,406.7351
| 2,468.7727
| 2,405.8943
| 2,902.4773
| 2,974.7461
| 1.868171
| 1.816135
| 1.868611
| 1.561104
| 1.528076
| 15
| 8
| 0.875
| 1.569284
| 23.224327
| 15.207546
| 16.297716
| 11.72618
| 9.500597
| 6.803556
| 22.974327
| 14.353992
| 15.011485
| 10.911406
| 8.470567
| 5.878012
| 0.741107
| 0.434969
| 0.30023
| 0.184939
| 0.116035
| 0.077342
| 3.996275
| 275.29041
| 26.053049
| 10.37054
| 9.678012
| 8.715618
| 0.612558
| 0.334767
| 0.15974
| 0.089745
| 79.722221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.580645
| -1.666667
| 0.166667
| 556.85632
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 555.07538
| 49.186646
| 71.510376
| 111.29382
| 0
| 7.938765
| 15.429726
| 0
| 0
| 17.775217
| 283.72177
| 34.805656
| 12.853045
| 51.570648
| 0
| 0
| 56.657166
| 27.648426
| 154.64345
| 141.13887
| 36.498634
| 0
| 16.376654
| 0
| 24.663788
| 849
|
S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_861
| 0
|
Test
| 6.886056
| 501.58209
| 3.8448
| 3
| 3
| 8
| 34
| 0
| 4
| 3
| 114.61
| 95.250999
| 124.254
| 55.796001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.9348
| 0
| 8.393601
| 0
| 0
| 26.1765
| 3.579
| 0
| 0
| 0
| 9.8177
| 0
| -2.7066
| 0
| 8.9895
| 4.9125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.3594
| 34.916
| 5.6082
| 0
| 0
| 0
| 44.6022
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9783
| 0
| 2.0984
| 0
| 0
| 3.7395
| 1.193
| 0
| 0
| 0
| 1.9635
| 0
| -1.3533
| 0
| 8.9895
| 4.9125
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.3594
| 17.458
| 5.6082
| 0
| 0
| 0
| 14.8674
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4737
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 182
| 519.02368
| 207
| 395.46155
| 52
| 21.958694
| 1.707113
| 1.907596
| 0.213401
| 3,772
| 6.723708
| 31.486404
| 26
| 3.035274
| 0.232181
| 77,522.805
| 139.67946
| 183.00464
| 76.166664
| 15,589
| 27,445.461
| 37.868511
| 14
| 15,634
| 46,781.23
| 221.88235
| 158
| 2,172
| 136
| 65.69857
| 5.699303
| 6.142545
| 880
| 426
| 12.529411
| 2.262976
| 19.769588
| 11.74892
| 10.794087
| 6.756291
| 5.035682
| 3.204634
| 0.581459
| 0.326359
| 0.196256
| 0.110759
| 0.06456
| 0.037702
| 3,161.8333
| 156.97607
| 5.632285
| 216
| 0.979077
| 12.5
| 4.444445
| 3.25
| 2.808889
| 1.458333
| 0.995918
| 0.786458
| 0.715545
| 0.586875
| 0.206305
| 0.347222
| 0.080808
| 0.0625
| 0.056178
| 0.028595
| 0.02165
| 0.017477
| 0.015555
| 0.013338
| 0.005429
| 0.643323
| 18,852
| 79.254684
| 139.67946
| 107.63405
| 0
| 0
| 20.527779
| 9
| 48
| 11
| 0
| 45
| 0
| 0
| 0
| 35
| 13
| 0
| 93
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,106.5847
| 3,191.1633
| 3,103.5535
| 4,076.4609
| 4,255.1689
| 1.894473
| 1.838066
| 1.895735
| 1.479281
| 1.429591
| 16
| 8
| 1
| 1.569029
| 25.56119
| 16.481314
| 18.327827
| 11.866446
| 9.967981
| 7.63224
| 25.31119
| 15.62776
| 17.041595
| 11.05167
| 8.937952
| 6.706697
| 0.744447
| 0.434104
| 0.309847
| 0.181175
| 0.114589
| 0.078902
| 4.22005
| 310.48477
| 28.888025
| 11.375455
| 11.954025
| 9.665131
| 0.61334
| 0.310296
| 0.153693
| 0.094579
| 94.805557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 34
| 36
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.529412
| -1.666667
| 0.166667
| 596.08521
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 594.30432
| 49.186646
| 80.09037
| 86.719269
| 9.751966
| 7.938765
| 63.804966
| 0
| 0
| 0
| 298.59323
| 31.272474
| 9.751966
| 33.795429
| 0
| 54.055416
| 65.23716
| 27.648426
| 159.3278
| 142.15147
| 35.883648
| 0
| 8.188327
| 0
| 28.773094
| 861
|
S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_862
| 0
|
Test
| 6.886056
| 477.65491
| 3.329
| 2
| 3
| 8
| 33
| 0
| 4
| 3
| 105.38
| 79.167999
| 131.1394
| 59.011002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.8972
| 0
| 14.9107
| 0
| 0
| 24.7432
| 4.3001
| 0
| 0
| 0
| 13.9961
| 0
| 1.8295
| 0
| 9.8175
| 5.1046
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.786301
| 35.7085
| 0
| 0
| 0
| 0
| 18.9489
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2984
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9743
| 0
| 2.4851
| 0
| 0
| 4.1239
| 1.4334
| 0
| 0
| 0
| 2.3327
| 0
| 1.8295
| 0
| 9.8175
| 5.1046
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.786301
| 17.8543
| 0
| 0
| 0
| 0
| 18.9489
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2984
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 174
| 385.02368
| 201
| 312.46155
| 53
| 21.671013
| 1.736842
| 1.928413
| 0.214813
| 3,434
| 6.503788
| 30.650995
| 24
| 3.048203
| 0.230991
| 24,833.273
| 134.31648
| 175.51378
| 70.166664
| 14,226
| 21,017.77
| 34.920109
| 13
| 14,277
| 30,909.23
| 208.12122
| 149
| 1,951
| 143
| 51.368774
| 6.363022
| 5.062539
| 845
| 408
| 12.363636
| 2.170799
| 20.442276
| 12.440034
| 11.274548
| 7.246969
| 5.448007
| 3.460732
| 0.619463
| 0.35543
| 0.216818
| 0.116887
| 0.069846
| 0.041696
| 2,858.3333
| 146.0843
| 5.393559
| 216
| 1.066289
| 10.5
| 4.444445
| 3.3125
| 2.6
| 1.361111
| 0.915918
| 0.809028
| 0.686571
| 0.418125
| 0.181614
| 0.3
| 0.08547
| 0.0625
| 0.053061
| 0.02896
| 0.020354
| 0.017588
| 0.014925
| 0.010721
| 0.005859
| 0.593579
| 16,592
| 76.695442
| 134.31648
| 104.07369
| 0
| 0
| 18.027779
| 9
| 37
| 11
| 0
| 11
| 0
| 0
| 0
| 12
| 6
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,898.6072
| 2,968.2439
| 2,897.6909
| 3,401.6975
| 3,471.699
| 1.86831
| 1.818962
| 1.86873
| 1.596615
| 1.568509
| 16
| 8
| 1
| 1.580992
| 24.63854
| 16.24555
| 16.869186
| 12.162612
| 10.058274
| 7.435853
| 24.38854
| 15.391997
| 15.582956
| 11.347837
| 9.028245
| 6.510309
| 0.739047
| 0.439771
| 0.299672
| 0.18303
| 0.115747
| 0.078437
| 4.154768
| 298.83441
| 28.019377
| 11.661364
| 10.526099
| 9.901338
| 0.60083
| 0.331213
| 0.166789
| 0.096479
| 78.722221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 33
| 35
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.545455
| -1.666667
| 0.166667
| 625.48431
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 623.70343
| 68.106056
| 71.510376
| 86.719269
| 0
| 10.58502
| 10.364537
| 0
| 0
| 17.775217
| 360.42386
| 18.41943
| 12.853045
| 51.570648
| 0
| 0
| 79.992249
| 25.879009
| 231.34554
| 136.07368
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 862
|
S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_863
| 0
|
Test
| 6.886056
| 531.62628
| 3.5845
| 2
| 3
| 9
| 36
| 0
| 4
| 3
| 105.38
| 102.418
| 131.9227
| 58.737999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 2
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.9733
| 0
| 10.1272
| 0
| 0
| 23.370701
| 3.594
| 0
| 0
| 0
| 11.2999
| 0
| -1.9089
| 0
| 9.3486
| 4.9441
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.595501
| 35.3876
| 0
| 0
| 0
| 0
| 66.554497
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4892
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9911
| 0
| 1.6879
| 0
| 0
| 3.8951
| 1.198
| 0
| 0
| 0
| 1.8833
| 0
| -0.9544
| 0
| 9.3486
| 4.9441
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.595501
| 17.6938
| 0
| 0
| 0
| 0
| 16.638599
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.4892
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 192
| 547.02368
| 219
| 402.46155
| 56
| 23.057306
| 1.694118
| 1.897393
| 0.208255
| 4,415
| 7.007937
| 33.009712
| 27
| 3.09761
| 0.22837
| 278,507.81
| 151.29852
| 197.35229
| 80.666664
| 18,159
| 31,834.385
| 42.546295
| 15
| 18,168
| 54,423.691
| 245.27777
| 173
| 2,602
| 156
| 78.097214
| 6.378328
| 5.66022
| 984
| 478
| 13.277778
| 2.277778
| 21.076168
| 12.653428
| 11.639726
| 7.405442
| 5.455075
| 3.510013
| 0.585449
| 0.332985
| 0.200685
| 0.11393
| 0.067347
| 0.039438
| 3,727.8333
| 175.06723
| 5.833211
| 216
| 0.998955
| 13
| 4.888889
| 3.4375
| 2.84
| 1.638889
| 1.223674
| 0.923611
| 0.760645
| 0.498125
| 0.363534
| 0.342105
| 0.084291
| 0.061384
| 0.054615
| 0.030922
| 0.022661
| 0.016793
| 0.015523
| 0.011069
| 0.009088
| 0.639365
| 22,907
| 84.489075
| 151.29852
| 113.20237
| 0
| 0
| 21.777779
| 9
| 37
| 11
| 0
| 62
| 0
| 0
| 0
| 12
| 6
| 0
| 119
| 0
| 0
| 0
| 0
| 0
| 37
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3,733.7903
| 3,825.2803
| 3,729.1702
| 4,496.3301
| 4,644.7622
| 1.870052
| 1.81971
| 1.871685
| 1.576099
| 1.537107
| 17
| 9
| 0.888889
| 1.584562
| 27.13854
| 17.391996
| 19.179848
| 12.768274
| 10.305892
| 7.801667
| 26.88854
| 16.538445
| 17.893616
| 11.9535
| 9.275862
| 6.876124
| 0.746904
| 0.435222
| 0.308511
| 0.1839
| 0.114517
| 0.07726
| 4.355087
| 335.62927
| 30.801222
| 12.196161
| 12.336887
| 10.434907
| 0.614187
| 0.314669
| 0.149439
| 0.089618
| 101.97222
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 36
| 38
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5
| -1.666667
| 0.166667
| 638.08313
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 636.30219
| 57.800331
| 71.510376
| 86.719269
| 0
| 64.640434
| 10.364537
| 0
| 0
| 17.775217
| 329.27295
| 18.41943
| 12.853045
| 51.570648
| 54.055416
| 0
| 65.23716
| 25.879009
| 202.92258
| 136.07368
| 36.498634
| 0
| 8.188327
| 0
| 26.385181
| 863
|
Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
|
BACE_877
| 0
|
Test
| 6.853872
| 496.4808
| 2.4733
| 2
| 3
| 6
| 30
| 0
| 4
| 3
| 105.38
| 69.250999
| 124.3026
| 56.223
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.1229
| 0
| 9.3755
| 0
| 0
| 28.163
| 4.3823
| 0
| 0
| 0
| 12.724
| 0
| 1.8321
| 0
| 9.2597
| 5.063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.372499
| 34.869099
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2454
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.041
| 0
| 2.3439
| 0
| 0
| 4.0233
| 1.4608
| 0
| 0
| 0
| 2.5448
| 0
| 1.8321
| 0
| 9.2597
| 5.063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.372499
| 17.4345
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2454
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 320.09088
| 184
| 264.49857
| 47
| 19.879253
| 1.747573
| 1.93991
| 0.224285
| 2,653
| 6.098851
| 28.348991
| 23
| 2.932915
| 0.238666
| 7,093.9561
| 117.18278
| 154.68385
| 62.416668
| 11,112
| 15,653.447
| 29.191111
| 12
| 11,222
| 22,180.529
| 176.86667
| 125
| 1,556
| 122
| 39.664127
| 5.675856
| 4.943285
| 728
| 349
| 11.633333
| 1.991111
| 18.105412
| 10.962708
| 10.229972
| 6.517494
| 4.814477
| 3.045054
| 0.603514
| 0.342585
| 0.213124
| 0.116384
| 0.069775
| 0.041713
| 2,188.8333
| 122.70041
| 5.089189
| 216
| 1.027754
| 10
| 4.222222
| 2.75
| 2.288889
| 1.159722
| 0.835102
| 0.661458
| 0.555052
| 0.3525
| 0.136211
| 0.3125
| 0.087963
| 0.058511
| 0.055827
| 0.028993
| 0.021413
| 0.016536
| 0.015001
| 0.011371
| 0.005448
| 0.608115
| 12,105
| 68.737541
| 117.18278
| 102.88712
| 0
| 0
| 15.402778
| 9
| 37
| 11
| 0
| 0
| 0
| 11
| 0
| 12
| 6
| 0
| 0
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,201.5623
| 2,281.6929
| 2,201.1111
| 2,606.7927
| 2,642.6516
| 1.855135
| 1.789011
| 1.855379
| 1.5671
| 1.545628
| 15
| 8
| 0.875
| 1.550836
| 23.354084
| 15.374212
| 16.52183
| 12.032324
| 9.543345
| 7.003097
| 22.104084
| 13.943309
| 14.494017
| 10.412811
| 8.013314
| 5.767252
| 0.736803
| 0.435728
| 0.301959
| 0.185943
| 0.116135
| 0.079003
| 3.95887
| 261.48462
| 25.89418
| 10.689099
| 10.400905
| 9.226182
| 0.609484
| 0.32902
| 0.156227
| 0.091945
| 68.805557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.6
| -1.666667
| 0.166667
| 554.11694
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 552.336
| 49.186646
| 80.09037
| 86.719269
| 0
| 7.938765
| 5.067369
| 0
| 0
| 0
| 325.11453
| 31.272474
| 0
| 33.795429
| 0
| 0
| 65.23716
| 58.279034
| 159.71082
| 142.15147
| 30.81846
| 0
| 8.188327
| 0
| 24.663788
| 877
|
S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_884
| 0
|
Test
| 6.823909
| 460.6492
| 3.8527
| 3
| 3
| 9
| 32
| 0
| 4
| 3
| 99.589996
| 73.084
| 128.0426
| 58.388
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 7
| 0
| 0
| 7
| 4
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.7168
| 0
| 19.005501
| 0
| 0
| 29.0173
| 6.8985
| 0
| 0
| 0
| 13.8095
| 0
| 0
| 0
| 0
| 5.1321
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.846001
| 35.708698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9056
| 0
| 2.7151
| 0
| 0
| 4.1453
| 1.7246
| 0
| 0
| 0
| 2.7619
| 0
| 0
| 0
| 0
| 5.1321
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.423
| 17.854401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 164
| 341.02368
| 188
| 279.46155
| 49
| 21.671013
| 1.802817
| 1.968396
| 0.214813
| 3,233
| 6.518145
| 30.055418
| 21
| 3.117537
| 0.239381
| 4,040.7251
| 126.65955
| 169.17551
| 67.166664
| 13,436
| 19,103.846
| 35.761719
| 11
| 13,532
| 27,237.539
| 202.0625
| 143
| 1,890
| 158
| 43.156933
| 5.764309
| 4.969789
| 858
| 413
| 12.90625
| 2.162109
| 19.79598
| 12.462693
| 10.390083
| 7.220904
| 5.364551
| 3.449169
| 0.618624
| 0.36655
| 0.21646
| 0.124498
| 0.073487
| 0.04422
| 2,697.8333
| 142.06218
| 5.326795
| 216
| 1.099649
| 8.5
| 3.777778
| 2.625
| 2.271111
| 1.1875
| 0.854694
| 0.657986
| 0.592089
| 0.348125
| 0.161004
| 0.25
| 0.078704
| 0.053571
| 0.050469
| 0.026389
| 0.019425
| 0.014954
| 0.014441
| 0.009409
| 0.005552
| 0.517362
| 15,714
| 72.758942
| 126.65955
| 102.22839
| 0
| 0
| 17.027779
| 0
| 20
| 3
| 0
| 0
| 0
| 0
| 0
| 38
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,728.3318
| 2,807.2871
| 2,728.5032
| 3,175.9631
| 3,212.6206
| 1.825652
| 1.765986
| 1.825547
| 1.56678
| 1.55203
| 17
| 9
| 0.888889
| 1.54097
| 23.552753
| 16.034225
| 15.64642
| 11.678977
| 9.626084
| 7.24038
| 23.302753
| 15.180673
| 14.360188
| 10.864202
| 8.596055
| 6.314837
| 0.728211
| 0.44649
| 0.299171
| 0.187314
| 0.117754
| 0.080959
| 4.191269
| 280.79681
| 27.093573
| 12.457381
| 11.199826
| 10.547342
| 0.58497
| 0.32487
| 0.165658
| 0.099145
| 72.638885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 34
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5625
| -1.666667
| 0.166667
| 613.40173
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 611.62079
| 60.557655
| 74.785728
| 91.222099
| 0
| 10.58502
| 5.065188
| 0
| 0
| 0
| 371.18604
| 34.805656
| 0
| 33.795429
| 0
| 0
| 78.266518
| 36.184734
| 231.34554
| 147.21666
| 10.746737
| 0
| 16.376654
| 0
| 24.663788
| 884
|
S1(=O)(=O)CC(Cc2cc(CCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_913
| 0
|
Test
| 6.721246
| 446.62259
| 3.3965
| 3
| 3
| 8
| 31
| 0
| 4
| 3
| 99.589996
| 71.584
| 123.4416
| 56.553001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 6
| 0
| 0
| 7
| 4
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.5716
| 0
| 15.43
| 0
| 0
| 28.7477
| 6.8325
| 0
| 0
| 0
| 13.5749
| 0
| 0
| 0
| 0
| 5.1064
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.478199
| 35.479698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2178
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8572
| 0
| 2.5717
| 0
| 0
| 4.1068
| 1.7081
| 0
| 0
| 0
| 2.715
| 0
| 0
| 0
| 0
| 5.1064
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.2391
| 17.739799
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2178
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 337.02368
| 184
| 275.46155
| 48
| 20.977865
| 1.797102
| 1.967385
| 0.218333
| 2,932
| 6.305377
| 29.20475
| 21
| 3.05034
| 0.238768
| 3,491.9856
| 121.70055
| 161.87166
| 65.166664
| 12,225
| 17,626.309
| 32.703434
| 11
| 12,327
| 25,526.615
| 189.16129
| 135
| 1,679
| 135
| 42.593029
| 5.725454
| 4.962163
| 787
| 378
| 12.193548
| 2.135276
| 19.088875
| 11.962693
| 10.03653
| 6.940574
| 5.266661
| 3.317367
| 0.61577
| 0.362506
| 0.213543
| 0.121764
| 0.073148
| 0.04365
| 2,431.3333
| 132.03232
| 5.158798
| 216
| 1.087518
| 8.5
| 3.777778
| 2.625
| 2.271111
| 1.131944
| 0.834286
| 0.630208
| 0.592089
| 0.328125
| 0.119682
| 0.257576
| 0.080378
| 0.054688
| 0.051616
| 0.026324
| 0.020348
| 0.015005
| 0.014802
| 0.009375
| 0.004603
| 0.530113
| 13,793
| 70.536644
| 121.70055
| 99.228394
| 0
| 0
| 16.527779
| 0
| 20
| 3
| 0
| 0
| 0
| 0
| 0
| 38
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,458.009
| 2,533.7217
| 2,458.1726
| 2,886.7791
| 2,921.5986
| 1.843311
| 1.779741
| 1.843198
| 1.568725
| 1.55313
| 16
| 8
| 1
| 1.547909
| 22.845648
| 15.534225
| 15.292866
| 11.409975
| 9.530562
| 7.096043
| 22.595648
| 14.680673
| 14.006635
| 10.595201
| 8.500533
| 6.170499
| 0.728892
| 0.444869
| 0.298014
| 0.185881
| 0.118063
| 0.081191
| 4.092471
| 270.39709
| 26.110826
| 11.764045
| 10.531884
| 9.908675
| 0.587711
| 0.329072
| 0.170128
| 0.099563
| 71.138885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.580645
| -1.666667
| 0.166667
| 587.03748
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 585.25653
| 56.108295
| 74.785728
| 91.222099
| 0
| 10.58502
| 5.065188
| 0
| 0
| 0
| 349.27115
| 34.805656
| 0
| 33.795429
| 0
| 0
| 78.266518
| 31.735371
| 209.43065
| 147.21666
| 10.746737
| 0
| 16.376654
| 0
| 24.663788
| 913
|
Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
|
BACE_968
| 0
|
Test
| 6.522879
| 483.439
| 2.7463
| 3
| 3
| 6
| 29
| 0
| 4
| 3
| 99.589996
| 69.334
| 116.8212
| 53.674
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 7
| 4
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.705401
| 0
| 9.0879
| 0
| 0
| 26.859699
| 6.3944
| 0
| 0
| 0
| 11.3295
| 0
| 0
| 0
| 0
| 4.9712
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30.396299
| 34.453098
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.283
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8527
| 0
| 2.272
| 0
| 0
| 3.8371
| 1.5986
| 0
| 0
| 0
| 2.2659
| 0
| 0
| 0
| 0
| 4.9712
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.1981
| 17.226601
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.283
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 152
| 328.09088
| 175
| 262.49857
| 45
| 19.591572
| 1.784615
| 1.965156
| 0.225926
| 2,422
| 5.965517
| 27.581793
| 21
| 2.927837
| 0.24148
| 2,796.0464
| 111.20231
| 147.84195
| 60.916668
| 10,182
| 14,971.433
| 28.109394
| 11
| 10,309
| 22,195.932
| 167.03448
| 118
| 1,422
| 114
| 42.021587
| 5.6137
| 4.953727
| 699
| 334
| 11.517241
| 1.947681
| 17.052626
| 10.591015
| 9.109229
| 6.289422
| 4.708634
| 2.933819
| 0.588022
| 0.341646
| 0.202427
| 0.116471
| 0.070278
| 0.041912
| 1,990.3334
| 115.29482
| 4.899945
| 216
| 1.024937
| 8.5
| 3.777778
| 2.5
| 2.151111
| 1.041667
| 0.794286
| 0.598958
| 0.505669
| 0.2625
| 0.107336
| 0.274194
| 0.083951
| 0.055556
| 0.055157
| 0.027412
| 0.020902
| 0.015358
| 0.014448
| 0.009375
| 0.005111
| 0.556352
| 10,823
| 65.702438
| 111.20231
| 101.37194
| 0
| 0
| 15.152778
| 0
| 20
| 3
| 0
| 0
| 0
| 8
| 0
| 38
| 14
| 0
| 0
| 0
| 26
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,986.1631
| 2,074.4771
| 1,985.7205
| 2,392.6487
| 2,419.7119
| 1.867273
| 1.784057
| 1.867553
| 1.553918
| 1.538627
| 15
| 8
| 0.875
| 1.542836
| 22.431435
| 15.073571
| 15.462976
| 11.790949
| 9.40385
| 6.84486
| 21.181435
| 13.642668
| 13.435164
| 10.171436
| 7.87382
| 5.609016
| 0.730394
| 0.440086
| 0.298559
| 0.18836
| 0.11752
| 0.080129
| 3.926722
| 247.93672
| 24.912706
| 10.9327
| 10.173179
| 9.391832
| 0.599343
| 0.332361
| 0.161738
| 0.094252
| 68.888885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.62069
| -1.666667
| 0.166667
| 519.78333
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 518.00238
| 37.188885
| 74.785728
| 91.222099
| 0
| 7.938765
| 5.448194
| 0
| 0
| 0
| 303.19965
| 34.805656
| 0
| 33.795429
| 0
| 0
| 54.931438
| 64.135391
| 133.11156
| 147.21666
| 10.746737
| 0
| 16.376654
| 0
| 24.663788
| 968
|
S1(=O)(=O)CC(Cc2cc(F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_989
| 0
|
Test
| 6.455932
| 435.5752
| 1.9304
| 2
| 3
| 6
| 30
| 0
| 4
| 3
| 105.38
| 74.500999
| 116.8962
| 53.506001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 7
| 3
| 0
| 0
| 0
| 5
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.0529
| 0
| 8.9411
| 0
| 0
| 26.9107
| 4.0473
| 0
| 0
| 0
| 10.4256
| 0
| 1.8053
| 0
| 8.9316
| 4.9982
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.290501
| 34.739498
| 0
| 0
| 0
| 0
| 17.539101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3274
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0176
| 0
| 2.2353
| 0
| 0
| 3.8444
| 1.3491
| 0
| 0
| 0
| 2.0851
| 0
| 1.8053
| 0
| 8.9316
| 4.9982
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.290501
| 17.369699
| 0
| 0
| 0
| 0
| 17.539101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3274
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 369.02368
| 184
| 291.46155
| 47
| 19.879253
| 1.747573
| 1.93991
| 0.224285
| 2,653
| 6.098851
| 28.348991
| 23
| 2.932915
| 0.238666
| 7,093.9561
| 117.18278
| 154.68385
| 64.166664
| 11,112
| 17,197.076
| 29.191111
| 12
| 11,222
| 26,542.309
| 176.86667
| 125
| 1,556
| 122
| 48.372108
| 5.779184
| 5.025316
| 728
| 349
| 11.633333
| 1.991111
| 18.105412
| 10.962708
| 10.229972
| 6.517494
| 4.814477
| 3.045054
| 0.603514
| 0.342585
| 0.213124
| 0.116384
| 0.069775
| 0.041713
| 2,188.8333
| 122.70041
| 5.089189
| 216
| 1.027754
| 10
| 4.222222
| 2.75
| 2.288889
| 1.159722
| 0.835102
| 0.661458
| 0.555052
| 0.3525
| 0.136211
| 0.3125
| 0.087963
| 0.058511
| 0.055827
| 0.028993
| 0.021413
| 0.016536
| 0.015001
| 0.011371
| 0.005448
| 0.608115
| 12,105
| 68.737541
| 117.18278
| 95.381561
| 0
| 0
| 16.527779
| 9
| 37
| 11
| 0
| 11
| 0
| 0
| 0
| 12
| 6
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,207.1741
| 2,275.8638
| 2,206.3308
| 2,655.4375
| 2,712.0476
| 1.855674
| 1.792667
| 1.856148
| 1.547181
| 1.519648
| 15
| 8
| 0.875
| 1.550836
| 22.354084
| 14.796863
| 15.780248
| 11.227586
| 9.043345
| 6.692795
| 22.104084
| 13.943309
| 14.494017
| 10.412811
| 8.013314
| 5.767252
| 0.736803
| 0.435728
| 0.301959
| 0.185943
| 0.116135
| 0.079003
| 3.95887
| 261.48462
| 25.071398
| 10.148945
| 9.862498
| 8.481608
| 0.609484
| 0.32902
| 0.156227
| 0.091945
| 74.055557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.6
| -1.666667
| 0.166667
| 546.55872
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 544.77783
| 49.186646
| 80.09037
| 86.719269
| 0
| 7.938765
| 10.364537
| 0
| 0
| 17.775217
| 294.48395
| 31.272474
| 0
| 51.570648
| 0
| 0
| 65.23716
| 27.648426
| 159.3278
| 142.15147
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 989
|
S1(=O)(=O)CC(Cc2cc(CC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_995
| 0
|
Test
| 6.431799
| 432.5961
| 2.9403
| 3
| 3
| 7
| 30
| 0
| 4
| 3
| 99.589996
| 70.084
| 118.8406
| 54.717999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 5
| 0
| 0
| 7
| 4
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.3431
| 0
| 12.152
| 0
| 0
| 28.4049
| 6.7536
| 0
| 0
| 0
| 13.2573
| 0
| 0
| 0
| 0
| 5.0763
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32.011398
| 35.211102
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2267
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.781
| 0
| 2.4304
| 0
| 0
| 4.0578
| 1.6884
| 0
| 0
| 0
| 2.6515
| 0
| 0
| 0
| 0
| 5.0763
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 16.005699
| 17.605499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2267
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 156
| 333.02368
| 180
| 271.46155
| 47
| 20.284718
| 1.791045
| 1.966307
| 0.222032
| 2,662
| 6.11954
| 28.377731
| 21
| 2.932915
| 0.239368
| 3,096.7415
| 116.57841
| 154.75363
| 63.166668
| 11,142
| 16,303.923
| 30.328888
| 11
| 11,254
| 24,002
| 177.46666
| 126
| 1,544
| 118
| 41.892265
| 5.679132
| 4.953057
| 728
| 349
| 11.633333
| 1.991111
| 18.381767
| 11.462693
| 9.640083
| 6.802137
| 5.080265
| 3.172783
| 0.612726
| 0.358209
| 0.209567
| 0.121467
| 0.072575
| 0.043463
| 2,195.8333
| 123.09281
| 5.018936
| 216
| 1.074627
| 8.5
| 3.777778
| 2.625
| 2.191111
| 1.104167
| 0.794286
| 0.630208
| 0.567397
| 0.278125
| 0.107336
| 0.265625
| 0.082126
| 0.055851
| 0.052169
| 0.027604
| 0.020366
| 0.015371
| 0.014932
| 0.008691
| 0.004879
| 0.542735
| 12,173
| 68.210373
| 116.57841
| 96.228394
| 0
| 0
| 16.027779
| 0
| 20
| 3
| 0
| 0
| 0
| 0
| 0
| 38
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,218.686
| 2,291.1565
| 2,218.8423
| 2,628.5947
| 2,661.5764
| 1.852814
| 1.785662
| 1.852694
| 1.563728
| 1.547324
| 15
| 8
| 0.875
| 1.549025
| 22.13854
| 15.034225
| 14.912439
| 11.274886
| 9.326438
| 6.797227
| 21.88854
| 14.180673
| 13.626208
| 10.460112
| 8.296409
| 5.871684
| 0.729618
| 0.443146
| 0.296222
| 0.186788
| 0.11852
| 0.080434
| 4.001986
| 259.53958
| 25.129112
| 11.081686
| 9.9
| 9.282431
| 0.592857
| 0.335591
| 0.168875
| 0.095705
| 69.638885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 30
| 32
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.6
| -1.666667
| 0.166667
| 560.67322
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 558.89227
| 51.658932
| 74.785728
| 91.222099
| 0
| 10.58502
| 5.065188
| 0
| 0
| 0
| 327.35626
| 34.805656
| 0
| 33.795429
| 0
| 0
| 73.817162
| 31.735371
| 187.51576
| 147.21666
| 10.746737
| 0
| 16.376654
| 0
| 24.663788
| 995
|
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O
|
BACE_1057
| 0
|
Test
| 6.21467
| 481.46609
| 3.2199
| 2
| 2
| 6
| 29
| 0
| 4
| 3
| 79.360001
| 65.584
| 119.6022
| 54.872002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 4
| 0
| 0
| 8
| 3
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.1238
| 0
| 9.4507
| 0
| 0
| 31.820801
| 4.4533
| 0
| 0
| 0
| 11.0949
| 0
| 1.8384
| 0
| 0
| 5.0658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.2967
| 34.709499
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2196
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.0413
| 0
| 2.3627
| 0
| 0
| 3.9776
| 1.4844
| 0
| 0
| 0
| 2.7737
| 0
| 1.8384
| 0
| 0
| 5.0658
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.2967
| 17.3547
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2196
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 154
| 304.09088
| 176
| 245.49858
| 44
| 19.473787
| 1.77551
| 1.95719
| 0.226608
| 2,406
| 5.926108
| 27.537294
| 22
| 2.901807
| 0.239538
| 3,300.3975
| 111.60667
| 147.68721
| 59.916668
| 10,123
| 13,971.438
| 27.381689
| 11
| 10,253
| 19,449.908
| 165.93103
| 117
| 1,419
| 105
| 35.985195
| 5.64174
| 4.904941
| 669
| 320
| 11.034483
| 1.831153
| 17.605412
| 10.757366
| 10.004027
| 6.341661
| 4.780804
| 2.954831
| 0.607083
| 0.347012
| 0.217479
| 0.119654
| 0.071355
| 0.042824
| 1,996.6666
| 115.66169
| 4.971722
| 216
| 1.041035
| 9.5
| 3.555556
| 2.6875
| 2.097778
| 1.104167
| 0.755102
| 0.605903
| 0.443941
| 0.316875
| 0.128048
| 0.306452
| 0.077295
| 0.06108
| 0.052444
| 0.028312
| 0.019871
| 0.015945
| 0.013057
| 0.011736
| 0.005335
| 0.586191
| 10,661
| 65.987938
| 111.60667
| 100.13434
| 0
| 0
| 14.652778
| 0
| 11
| 3
| 0
| 0
| 0
| 8
| 0
| 12
| 6
| 0
| 0
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,998.9131
| 2,075.041
| 1,998.4644
| 2,367.8926
| 2,397.3137
| 1.850175
| 1.782199
| 1.850433
| 1.559287
| 1.538532
| 14
| 7
| 1
| 1.549031
| 22.483841
| 14.963529
| 16.100901
| 11.090182
| 9.481473
| 6.69185
| 21.233841
| 13.532625
| 13.998174
| 9.75103
| 7.913986
| 5.434379
| 0.732201
| 0.436536
| 0.304308
| 0.183982
| 0.118119
| 0.078759
| 3.905012
| 249.00159
| 24.912706
| 10.475119
| 10.627492
| 8.998743
| 0.604064
| 0.319875
| 0.159608
| 0.092812
| 65.138885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 29
| 31
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.62069
| -1.666667
| 0.166667
| 535.84998
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 534.06903
| 49.186646
| 75.817322
| 66.647545
| 0
| 7.938765
| 0.383005
| 0
| 0
| 0
| 335.87671
| 18.41943
| 0
| 33.795429
| 0
| 0
| 104.44776
| 27.648426
| 155.02644
| 152.91364
| 10.746737
| 0
| 8.188327
| 0
| 24.663788
| 1,057
|
S1(=O)(=O)CC(Cc2cc(OCCC)ccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_1066
| 0
|
Test
| 6.173925
| 460.6492
| 3.3276
| 3
| 2
| 9
| 32
| 0
| 4
| 3
| 88.589996
| 71.334
| 127.7148
| 58.388
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 6
| 0
| 0
| 8
| 3
| 0
| 0
| 0
| 4
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.937
| 0
| 15.2051
| 0
| 0
| 33.256199
| 4.6543
| 0
| 0
| 0
| 11.6944
| 0
| 1.8599
| 0
| 0
| 5.1621
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7628
| 35.6357
| 8.93
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2007
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9842
| 0
| 2.5342
| 0
| 0
| 4.157
| 1.5514
| 0
| 0
| 0
| 2.9236
| 0
| 1.8599
| 0
| 0
| 5.1621
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7628
| 17.817801
| 8.93
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2007
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 166
| 349.02368
| 189
| 286.46155
| 48
| 21.55323
| 1.794393
| 1.961165
| 0.215399
| 3,250
| 6.552419
| 30.084362
| 22
| 3.117537
| 0.24101
| 6,165.2661
| 126.63524
| 169.34843
| 67.166664
| 13,509
| 19,120
| 35.515625
| 11
| 13,608
| 27,103.23
| 203.125
| 144
| 1,892
| 168
| 39.851879
| 5.767658
| 4.952252
| 862
| 415
| 12.96875
| 2.220703
| 20.04991
| 12.26829
| 10.869973
| 6.823932
| 5.099025
| 3.222161
| 0.62656
| 0.360832
| 0.221836
| 0.119718
| 0.07082
| 0.042397
| 2,731.6667
| 143.84377
| 5.463257
| 216
| 1.082496
| 9.5
| 3.555556
| 2.6875
| 2.137778
| 1.194444
| 0.81551
| 0.664931
| 0.53036
| 0.4025
| 0.181716
| 0.279412
| 0.072562
| 0.05599
| 0.047506
| 0.026543
| 0.018965
| 0.015464
| 0.013259
| 0.011181
| 0.005679
| 0.540882
| 15,915
| 72.852371
| 126.63524
| 101.89904
| 0
| 0
| 17.027779
| 0
| 19
| 3
| 0
| 0
| 0
| 0
| 0
| 35
| 13
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,723.7246
| 2,788.5898
| 2,724.0359
| 3,370.9749
| 3,459.5195
| 1.820648
| 1.772626
| 1.820458
| 1.485254
| 1.451226
| 17
| 9
| 0.888889
| 1.53185
| 23.60516
| 15.924184
| 16.187487
| 11.378144
| 9.541586
| 7.005503
| 23.35516
| 15.07063
| 14.901256
| 10.56337
| 8.511557
| 6.079959
| 0.729849
| 0.443254
| 0.304107
| 0.185322
| 0.118216
| 0.079999
| 4.185672
| 280.86111
| 27.093573
| 11.959137
| 11.666436
| 10.125492
| 0.590141
| 0.315639
| 0.160388
| 0.09557
| 70.888885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 34
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5625
| -1.666667
| 0.166667
| 617.948
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 616.16705
| 70.779007
| 75.817322
| 66.647545
| 9.751966
| 7.938765
| 5.065188
| 0
| 0
| 0
| 381.94818
| 28.171394
| 0
| 33.795429
| 0
| 0
| 84.122887
| 32.09779
| 209.43065
| 186.73099
| 10.746737
| 0
| 8.188327
| 0
| 24.663788
| 1,066
|
Brc1cc(ccc1)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)C)C1O
|
BACE_1078
| 0
|
Test
| 6.119186
| 467.43961
| 3.0137
| 2
| 2
| 6
| 28
| 0
| 4
| 3
| 79.360001
| 63.667
| 115.1271
| 53.036999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 8
| 4
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.7355
| 0
| 9.3584
| 0
| 0
| 31.3396
| 6.6326
| 0
| 0
| 0
| 10.8908
| 0
| 0
| 0
| 0
| 5.0106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.166901
| 34.4492
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2233
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8677
| 0
| 2.3396
| 0
| 0
| 3.9175
| 1.6581
| 0
| 0
| 0
| 2.7227
| 0
| 0
| 0
| 0
| 5.0106
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.166901
| 17.2246
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.2233
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 146
| 296.09088
| 167
| 235.49858
| 42
| 19.186106
| 1.816216
| 1.984205
| 0.2283
| 2,190
| 5.793651
| 26.764376
| 20
| 2.910233
| 0.242522
| 1,075.092
| 105.69287
| 140.91547
| 57.916668
| 9,251
| 12,905.425
| 26.346939
| 10
| 9,396
| 18,229.293
| 156.42857
| 110
| 1,300
| 104
| 35.214104
| 5.599585
| 4.890691
| 642
| 306
| 10.928572
| 1.790816
| 16.682762
| 10.450742
| 8.953385
| 6.166358
| 4.695198
| 2.869589
| 0.595813
| 0.348358
| 0.208218
| 0.120909
| 0.072234
| 0.043479
| 1,810.3334
| 108.48685
| 4.783474
| 216
| 1.045074
| 8
| 3.111111
| 2.4375
| 1.96
| 0.986111
| 0.714286
| 0.543403
| 0.394558
| 0.226875
| 0.099174
| 0.266667
| 0.072351
| 0.058036
| 0.051579
| 0.026652
| 0.019305
| 0.014687
| 0.01233
| 0.009453
| 0.004959
| 0.531059
| 9,499
| 62.961166
| 105.69287
| 98.33049
| 0
| 0
| 14.152778
| 0
| 11
| 3
| 0
| 0
| 0
| 8
| 0
| 12
| 6
| 0
| 0
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,811.9187
| 1,885.1951
| 1,811.4781
| 2,155.6289
| 2,180.7229
| 1.84527
| 1.773104
| 1.845556
| 1.550184
| 1.531415
| 14
| 7
| 1
| 1.540637
| 21.56119
| 14.662888
| 15.042048
| 10.848807
| 9.341978
| 6.533614
| 20.31119
| 13.231984
| 12.939322
| 9.509655
| 7.774491
| 5.276143
| 0.7254
| 0.441066
| 0.300914
| 0.186464
| 0.119608
| 0.079942
| 3.873386
| 235.59328
| 23.932383
| 10.733384
| 10.440539
| 9.174124
| 0.593367
| 0.323009
| 0.165437
| 0.095232
| 63.222221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 28
| 30
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.642857
| -1.666667
| 0.166667
| 509.48575
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 507.7048
| 37.188885
| 83.365723
| 66.647545
| 0
| 7.938765
| 0.383005
| 0
| 0
| 0
| 313.96182
| 18.41943
| 0
| 33.795429
| 0
| 0
| 94.142044
| 33.504787
| 133.11156
| 152.91364
| 10.746737
| 0
| 8.188327
| 0
| 24.663788
| 1,078
|
S1(=O)(=O)CC(Cc2cc(CC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
|
BACE_1103
| 0
|
Test
| 6.060481
| 463.6283
| 2.8728
| 2
| 3
| 7
| 32
| 0
| 4
| 3
| 105.38
| 77.667999
| 126.5384
| 57.175999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4
| 0
| 5
| 0
| 0
| 6
| 3
| 0
| 0
| 0
| 6
| 0
| 1
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19.6409
| 0
| 11.7119
| 0
| 0
| 24.4874
| 4.2295
| 0
| 0
| 0
| 13.6119
| 0
| 1.8221
| 0
| 9.6082
| 5.0745
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.6514
| 35.439899
| 0
| 0
| 0
| 0
| 18.6008
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3073
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.9102
| 0
| 2.3424
| 0
| 0
| 4.0812
| 1.4098
| 0
| 0
| 0
| 2.2687
| 0
| 1.8221
| 0
| 9.6082
| 5.0745
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.6514
| 17.719999
| 0
| 0
| 0
| 0
| 18.6008
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.3073
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 170
| 381.02368
| 197
| 308.46155
| 52
| 20.977865
| 1.72973
| 1.926218
| 0.218333
| 3,142
| 6.334677
| 29.84981
| 24
| 2.923795
| 0.232021
| 21,000.559
| 128.96518
| 168.35559
| 68.166664
| 13,059
| 19,585.385
| 32.546875
| 13
| 13,124
| 29,256.615
| 196.375
| 140
| 1,804
| 120
| 50.627155
| 6.226685
| 5.053434
| 784
| 378
| 11.8125
| 2.023438
| 19.735168
| 11.940034
| 10.878101
| 7.108532
| 5.264344
| 3.317022
| 0.616724
| 0.351177
| 0.213296
| 0.116533
| 0.069268
| 0.041463
| 2,603.5
| 137.09479
| 5.278019
| 216
| 1.053533
| 10.5
| 4.444445
| 3.3125
| 2.52
| 1.277778
| 0.875918
| 0.809028
| 0.66188
| 0.368125
| 0.169268
| 0.308824
| 0.087146
| 0.063702
| 0.053617
| 0.02904
| 0.020855
| 0.017978
| 0.015043
| 0.010226
| 0.006269
| 0.606431
| 14,815
| 74.314194
| 128.96518
| 101.07369
| 0
| 0
| 17.527779
| 9
| 37
| 11
| 0
| 11
| 0
| 0
| 0
| 12
| 6
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 7
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,641.0461
| 2,706.3071
| 2,640.1572
| 3,121.8718
| 3,189.698
| 1.871146
| 1.820595
| 1.871581
| 1.588586
| 1.558952
| 15
| 8
| 0.875
| 1.578821
| 23.931435
| 15.74555
| 16.48876
| 12.027524
| 9.845192
| 7.192187
| 23.681435
| 14.891997
| 15.202529
| 11.212749
| 8.815163
| 6.266643
| 0.740045
| 0.438
| 0.298089
| 0.183816
| 0.115989
| 0.078333
| 4.067754
| 287.48074
| 27.035738
| 11.010318
| 9.920491
| 9.302252
| 0.606064
| 0.337558
| 0.165888
| 0.093411
| 77.222221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 34
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5625
| -1.666667
| 0.166667
| 599.12012
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 597.33917
| 63.656693
| 71.510376
| 86.719269
| 0
| 10.58502
| 10.364537
| 0
| 0
| 17.775217
| 338.50897
| 18.41943
| 12.853045
| 51.570648
| 0
| 0
| 75.542885
| 25.879009
| 209.43065
| 136.07368
| 36.498634
| 0
| 8.188327
| 0
| 24.663788
| 1,103
|
S1(=O)(=O)CC(Cc2cc(CCO)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_1117
| 0
|
Test
| 6.004365
| 448.59549
| 1.7146
| 4
| 4
| 8
| 31
| 0
| 4
| 3
| 119.82
| 75.584
| 120.7689
| 55.355
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 6
| 0
| 0
| 7
| 4
| 0
| 0
| 0
| 5
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.764
| 0
| 13.1574
| 0
| 0
| 28.000401
| 6.5742
| 0
| 0
| 0
| 12.6883
| 0
| 0
| 0
| 0
| 5.0456
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 46.247101
| 35.219101
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.273
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.882
| 0
| 2.1929
| 0
| 0
| 4.0001
| 1.6435
| 0
| 0
| 0
| 2.5377
| 0
| 0
| 0
| 0
| 5.0456
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 15.4157
| 17.6096
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.273
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 160
| 361.02368
| 184
| 283.46155
| 48
| 20.977865
| 1.797102
| 1.967385
| 0.218333
| 2,932
| 6.305377
| 29.20475
| 21
| 3.05034
| 0.238768
| 3,491.9856
| 121.70055
| 161.87166
| 66.166664
| 12,225
| 18,714.309
| 32.703434
| 11
| 12,327
| 28,760.154
| 189.16129
| 135
| 1,679
| 135
| 48.163166
| 5.692397
| 5.002163
| 787
| 378
| 12.193548
| 2.135276
| 18.536089
| 11.571814
| 9.760137
| 6.802377
| 5.117775
| 3.206678
| 0.597938
| 0.350661
| 0.207662
| 0.11934
| 0.07108
| 0.042193
| 2,431.3333
| 132.03232
| 5.158798
| 216
| 1.051983
| 8.5
| 3.777778
| 2.625
| 2.271111
| 1.131944
| 0.834286
| 0.630208
| 0.592089
| 0.328125
| 0.119682
| 0.257576
| 0.080378
| 0.054688
| 0.051616
| 0.026324
| 0.020348
| 0.015005
| 0.014802
| 0.009375
| 0.004603
| 0.530113
| 13,793
| 70.536644
| 121.70055
| 99.935501
| 0
| 0
| 17.027779
| 0
| 30
| 3
| 0
| 0
| 0
| 0
| 0
| 72
| 23
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,450.509
| 2,526.2668
| 2,450.6943
| 2,915.3721
| 2,957.4338
| 1.84712
| 1.783278
| 1.846996
| 1.558234
| 1.540263
| 16
| 8
| 1
| 1.547909
| 22.845648
| 15.534225
| 15.292866
| 11.409975
| 9.530562
| 7.096043
| 22.595648
| 14.680673
| 14.006635
| 10.595201
| 8.500533
| 6.170499
| 0.728892
| 0.444869
| 0.298014
| 0.185881
| 0.118063
| 0.081191
| 4.092471
| 270.39709
| 26.110826
| 11.764045
| 10.531884
| 9.908675
| 0.587711
| 0.329072
| 0.170128
| 0.099563
| 75.138885
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 31
| 33
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.580645
| -1.666667
| 0.166667
| 571.07416
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 569.29321
| 48.190483
| 91.424225
| 99.410423
| 0
| 10.58502
| 5.065188
| 0
| 0
| 0
| 316.3988
| 51.444153
| 0
| 33.795429
| 0
| 0
| 63.511436
| 31.735371
| 161.48071
| 169.13155
| 10.746737
| 0
| 24.564981
| 0
| 24.663788
| 1,117
|
S1(=O)(=O)CC(Cc2ccccc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_1131
| 0
|
Test
| 5.958607
| 388.54349
| 2.2653
| 2
| 2
| 6
| 27
| 0
| 4
| 3
| 79.360001
| 61.25
| 107.5043
| 50.410999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2
| 0
| 4
| 0
| 0
| 9
| 4
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.7565
| 0
| 9.5466
| 0
| 0
| 35.817799
| 6.7907
| 0
| 0
| 0
| 9.0089
| 0
| 0
| 0
| 0
| 5.0393
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.2031
| 34.506699
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.1872
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.8783
| 0
| 2.3867
| 0
| 0
| 3.9798
| 1.6977
| 0
| 0
| 0
| 3.003
| 0
| 0
| 0
| 0
| 5.0393
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.2031
| 17.2533
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.1872
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 140
| 289.02368
| 160
| 228.46153
| 40
| 18.780642
| 1.851429
| 2.00487
| 0.230752
| 1,982
| 5.646724
| 25.969969
| 19
| 2.907691
| 0.245147
| 549.31323
| 100.208
| 134.17012
| 56.166668
| 8,419
| 12,054.385
| 24.844994
| 9
| 8,583
| 17,544.461
| 146.81482
| 103
| 1,183
| 99
| 33.479645
| 5.541907
| 4.861904
| 615
| 292
| 10.814815
| 1.7476
| 16.382149
| 10.351075
| 8.809064
| 6.120154
| 4.645354
| 2.842742
| 0.606746
| 0.356934
| 0.214855
| 0.124901
| 0.074925
| 0.045123
| 1,636.6666
| 101.58539
| 4.663734
| 216
| 1.070801
| 7
| 2.888889
| 2.125
| 1.848889
| 0.930556
| 0.673469
| 0.427083
| 0.349458
| 0.226875
| 0.066116
| 0.241379
| 0.070461
| 0.053125
| 0.051358
| 0.025849
| 0.019242
| 0.012561
| 0.012481
| 0.009864
| 0.00348
| 0.49632
| 8,395
| 60.243633
| 100.208
| 87.595833
| 0
| 0
| 14.027778
| 0
| 11
| 3
| 0
| 0
| 0
| 0
| 0
| 12
| 6
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,640.1339
| 1,706.1602
| 1,640.2463
| 1,965.4419
| 1,984.7611
| 1.842422
| 1.763162
| 1.842298
| 1.530212
| 1.515513
| 14
| 7
| 1
| 1.531805
| 19.690947
| 13.69169
| 13.591785
| 10.004176
| 8.453561
| 5.969015
| 19.440947
| 12.838137
| 12.305554
| 9.189402
| 7.423531
| 5.043471
| 0.720035
| 0.442694
| 0.300135
| 0.187539
| 0.119734
| 0.080055
| 3.823144
| 223.33543
| 22.191181
| 10.005299
| 9.697683
| 8.223311
| 0.588183
| 0.322502
| 0.16594
| 0.096915
| 60.805557
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 27
| 29
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.666667
| -1.666667
| 0.166667
| 497.81427
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 496.03336
| 37.188885
| 91.945724
| 66.647545
| 0
| 7.938765
| 0
| 0
| 0
| 0
| 294.09335
| 18.41943
| 0
| 33.795429
| 0
| 0
| 89.251427
| 16.344793
| 132.72856
| 163.6758
| 10.746737
| 0
| 8.188327
| 0
| 24.663788
| 1,131
|
S1(=O)(=O)CC(Cc2cc(ccc2)COCCC)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1
|
BACE_1132
| 0
|
Test
| 5.958607
| 460.6492
| 2.9418
| 3
| 2
| 10
| 32
| 0
| 4
| 3
| 88.589996
| 70.917
| 128.3436
| 58.388
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 7
| 0
| 0
| 8
| 4
| 0
| 0
| 0
| 4
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 14.5829
| 0
| 17.9046
| 0
| 0
| 33.601501
| 6.9753
| 0
| 0
| 0
| 12.1567
| 0
| 0
| 0
| 0
| 5.1407
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7644
| 35.630901
| 9.2063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.187
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.861
| 0
| 2.5578
| 0
| 0
| 4.2002
| 1.7438
| 0
| 0
| 0
| 3.0392
| 0
| 0
| 0
| 0
| 5.1407
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 17.7644
| 17.8155
| 9.2063
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| -2.187
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 162
| 345.02368
| 184
| 272.46155
| 47
| 21.958694
| 1.837321
| 1.986172
| 0.213401
| 3,312
| 6.677419
| 30.222895
| 20
| 3.225188
| 0.246216
| 2,094.5962
| 125.23844
| 169.888
| 67.166664
| 13,768
| 19,488.309
| 37.8125
| 10
| 13,888
| 27,736.461
| 207
| 146
| 1,952
| 180
| 39.520668
| 5.763252
| 4.937922
| 902
| 434
| 13.5625
| 2.285156
| 19.834366
| 12.39977
| 10.196002
| 6.885913
| 5.212028
| 3.220938
| 0.619824
| 0.364699
| 0.216936
| 0.122963
| 0.073409
| 0.043526
| 2,795
| 147.17877
| 5.518318
| 216
| 1.094097
| 8
| 3.111111
| 2.4375
| 2
| 1.076389
| 0.774694
| 0.618056
| 0.501386
| 0.3125
| 0.16937
| 0.235294
| 0.066194
| 0.051862
| 0.045455
| 0.024463
| 0.017607
| 0.014047
| 0.012535
| 0.009191
| 0.005646
| 0.476647
| 16,570
| 71.924248
| 125.23844
| 103.18694
| 0
| 0
| 17.027779
| 0
| 20
| 3
| 0
| 0
| 0
| 0
| 0
| 38
| 14
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2,776.1653
| 2,853.1587
| 2,776.46
| 3,423.7424
| 3,502.2046
| 1.794375
| 1.738549
| 1.794206
| 1.46967
| 1.442017
| 18
| 9
| 1
| 1.50775
| 23.389618
| 16.123543
| 15.482188
| 11.386769
| 9.592305
| 6.907053
| 23.139618
| 15.269989
| 14.195957
| 10.571994
| 8.562275
| 5.981509
| 0.723113
| 0.449117
| 0.302042
| 0.188786
| 0.120595
| 0.080831
| 4.261785
| 276.84546
| 27.093573
| 12.987424
| 12.162826
| 10.996116
| 0.57753
| 0.315454
| 0.162975
| 0.094656
| 70.472221
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 32
| 34
| 18
| 18
| 3
| 3
| 1
| 1
| 33
| -15
| 0.5625
| -1.666667
| 0.166667
| 617.88422
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 616.10327
| 65.333481
| 83.365723
| 76.651779
| 0
| 10.58502
| 0
| 0
| 0
| 0
| 381.94818
| 28.423664
| 0
| 33.795429
| 0
| 0
| 90.977158
| 23.440411
| 194.35304
| 203.29564
| 10.746737
| 0
| 8.188327
| 0
| 24.663788
| 1,132
|
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