smiles
stringlengths 17
198
| CID
stringlengths 6
9
| Class
int64 0
1
| Unnamed: 3
float64 | pIC50
float64 2.7
10.5
| MW
float64 138
1.35k
| AlogP
float64 -3.95
7.62
| HBA
int64 0
12
| HBD
int64 0
15
| RB
int64 0
40
| HeavyAtomCount
int64 10
97
| ChiralCenterCount
int64 0
10
| ChiralCenterCountAllPossible
int64 0
12
| RingCount
int64 0
7
| PSA
float64 16.6
525
| Estate
float64 23.3
275
| MR
float64 39.2
336
| Polar
float64 19.7
148
| 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
11
| dCH2_Cnt
int64 0
1
| ssCH2_Cnt
int64 0
25
| tCH_Cnt
int64 0
1
| dsCH_Cnt
int64 0
4
| aaCH_Cnt
int64 0
22
| sssCH_Cnt
int64 0
14
| ddC_Cnt
int64 0
0
| tsC_Cnt
int64 0
2
| dssC_Cnt
int64 0
13
| aasC_Cnt
int64 0
10
| aaaC_Cnt
int64 0
4
| 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
9
| aaNH_Cnt
int64 0
2
| tN_Cnt
int64 0
1
| sssNH_Cnt
int64 0
1
| dsN_Cnt
int64 0
2
| aaN_Cnt
int64 0
4
| sssN_Cnt
int64 0
3
| 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
10
| 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
2
| 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
51.2
| dCH2_Sum
int64 0
7
| ssCH2_Sum
float64 -0.74
82.7
| tCH_Sum
int64 0
8
| dsCH_Sum
float64 0
17.6
| aaCH_Sum
float64 0
75.9
| sssCH_Sum
float64 -4.79
25.7
| ddC_Sum
int64 0
0
| tsC_Sum
float64 0
10.4
| dssC_Sum
float64 -0.02
15.6
| aasC_Sum
float64 0
20.9
| aaaC_Sum
float64 0
9.04
| ssssC_Sum
float64 -15.56
4.35
| 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
51.7
| aaNH_Sum
float64 0
10.9
| tN_Sum
float64 0
12.2
| sssNH_Sum
int64 0
4
| dsN_Sum
float64 0
14.9
| aaN_Sum
float64 0
18
| sssN_Sum
float64 0
13
| ddsN_Sum
int64 0
0
| aasN_Sum
float64 0
4.62
| ssssN_Sum
int64 0
0
| daaN_Sum
int64 0
0
| sOH_Sum
float64 0
51.3
| dO_Sum
float64 0
197
| ssO_Sum
float64 0
35.7
| aaO_Sum
float64 0
9.06
| 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
7.67
| 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
5.39
| dCH2_Avg
int64 0
7
| ssCH2_Avg
float64 -0.37
3.62
| tCH_Avg
int64 0
8
| dsCH_Avg
float64 0
4.59
| aaCH_Avg
float64 0
4.46
| sssCH_Avg
float64 -3.57
2.96
| ddC_Avg
int64 0
0
| tsC_Avg
float64 0
5.18
| dssC_Avg
float64 -0.01
2.99
| aasC_Avg
float64 0
3.35
| aaaC_Avg
float64 0
2.6
| ssssC_Avg
float64 -5.44
2.38
| sNH3_Avg
float64 0
9.06
| sNH2_Avg
float64 0
11.7
| ssNH2_Avg
float64 0
5.97
| dNH_Avg
int64 0
13
| ssNH_Avg
float64 0
6.98
| aaNH_Avg
float64 0
5.52
| tN_Avg
float64 0
12.2
| 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
4.62
| ssssN_Avg
int64 0
0
| daaN_Avg
int64 0
0
| sOH_Avg
float64 0
20.3
| dO_Avg
float64 0
21.2
| ssO_Avg
float64 0
10.3
| aaO_Avg
float64 0
9.06
| aOm_Avg
float64 0
15.4
| 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
3.83
| 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
8.41
| 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
480
| First Zagreb index by valence vertex degrees (ZM1V)
float64 105
1.45k
| Second Zagreb (ZM2)
int64 47
547
| Second Zagreb index by valence vertex degrees (ZM2V)
float64 102
1.26k
| Polarity (Pol)
int64 10
149
| Narumi Simple Topological (NST)
float64 6.36
63
| Narumi Harmonic Topological (NHT)
float64 1.57
2.14
| Narumi Geometric Topological (NGT)
float64 1.75
2.22
| Total structure connectivity (TSC)
float64 0.13
0.4
| Wiener (W)
int64 127
71.5k
| Mean Wiener (MW)
float64 2.55
15.4
| Xu (Xu)
float64 10.2
72.2
| Quadratic (QIndex)
int64 5
49
| Radial centric (RC)
float64 1.49
4.32
| Mean Square Distance Balaban (MSDB)
float64 0.17
0.34
| Superpendentic (SP)
float64 5.66
388,000,000B
| Harary (Har)
float64 22.1
582
| Log of product of row sums (LPRS)
float64 32.1
706
| Pogliani (Pog)
float64 21.5
219
| Schultz Molecular Topological (SMT)
int64 529
296k
| Schultz Molecular Topological by valence vertex degrees (SMTV)
float64 885
519k
| Mean Distance Degree Deviation (MDDD)
float64 3.22
255
| Ramification (Ram)
int64 2
34
| Gutman Molecular Topological (GMT)
int64 452
305k
| Gutman MTI by valence vertex degrees (GMTV)
float64 1.17k
935k
| Average vertex distance degree (AVDD)
float64 25.4
1.47k
| Unipolarity (UP)
int64 19
1.05k
| Centralization (CENT)
int64 64
40.8k
| Variation (VAR)
int64 12
1.12k
| Molecular electrotopological variation (MEV)
float64 5.3
220
| Maximal electrotopological positive variation (MEPV)
float64 1.51
7.76
| Maximal electrotopological negative variation (MENV)
float64 1.03
7.17
| Eccentric connectivity (ECCc)
int64 99
6.35k
| Eccentricity (ECC)
int64 47
3.05k
| Average eccentricity (AECC)
float64 4.27
31.4
| Eccentric (DECC)
float64 0.66
5.04
| Valence connectivity index chi-0 (vX0)
float64 5.63
54.7
| Valence connectivity index chi-1 (vX1)
float64 3.16
31.7
| Valence connectivity index chi-2 (vX2)
float64 2.27
24.8
| Valence connectivity index chi-3 (vX3)
float64 1.4
16.8
| Valence connectivity index chi-4 (vX4)
float64 0.87
12.5
| Valence connectivity index chi-5 (vX5)
float64 0.39
7.48
| Average valence connectivity index chi-0 (AvX0)
float64 0.5
0.66
| Average valence connectivity index chi-1 (AvX1)
float64 0.26
0.4
| Average valence connectivity index chi-2 (AvX2)
float64 0.13
0.24
| Average valence connectivity index chi-3 (AvX3)
float64 0.07
0.14
| Average valence connectivity index chi-4 (AvX4)
float64 0.03
0.09
| Average valence connectivity index chi-5 (AvX5)
float64 0.02
0.05
| Quasi Wiener (QW)
float64 89.7
70k
| First Mohar (FM)
float64 -114.95
2.46k
| Second Mohar (SM)
float64 1.07
15.9
| Spanning tree number (STN)
int64 1
383k
| Kier benzene-likeliness index (KBLI)
float64 0.77
1.19
| Topological charge index of order 1 (TCI1)
float64 1.5
24
| Topological charge index of order 2 (TCI2)
float64 0.89
12.4
| Topological charge index of order 3 (TCI3)
float64 0.25
6.9
| Topological charge index of order 4 (TCI4)
float64 0.34
6.51
| Topological charge index of order 5 (TCI5)
float64 0.06
4.46
| Topological charge index of order 6 (TCI6)
float64 0
3.14
| Topological charge index of order 7 (TCI7)
float64 0
3.08
| Topological charge index of order 8 (TCI8)
float64 0
2.28
| Topological charge index of order 9 (TCI9)
float64 0
1.5
| Topological charge index of order 10 (TCI10)
float64 0
1.5
| Mean topological charge index of order 1 (MTCI1)
float64 0.1
0.4
| Mean topological charge index of order 2 (MTCI2)
float64 0.05
0.12
| Mean topological charge index of order 3 (MTCI3)
float64 0.02
0.09
| Mean topological charge index of order 4 (MTCI4)
float64 0.02
0.07
| 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
0.02
| 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 285
788k
| Reciprocal hyper-distance-path index (RHDPI)
float64 16.7
248
| Square reciprocal distance sum (SRDS)
float64 22.1
582
| Modified Randic connectivity (MRC)
float64 29.9
291
| Balaban centric (BC)
int64 0
249
| Lopping centric (LC)
int64 0
2
| Kier Hall electronegativity (KHE)
float64 5.5
58.8
| Sum of topological distances between N..N (STD(N N))
int64 0
1.06k
| Sum of topological distances between N..O (STD(N O))
int64 0
3.39k
| Sum of topological distances between N..S (STD(N S))
int64 0
80
| 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
317
| 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
62
| Sum of topological distances between N..I (STD(N I))
int64 0
20
| Sum of topological distances between O..O (STD(O O))
int64 0
2.32k
| Sum of topological distances between O..S (STD(O S))
int64 0
136
| 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
19
| Sum of topological distances between S..S (STD(S S))
int64 0
14
| 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
4
| Sum of topological distances between Cl..Br (STD(Cl Br))
int64 0
28
| 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
64.4k
| Wiener-type index from electronegativity weighted distance matrix (Whete)
float64 93.2
64.5k
| Wiener-type index from mass weighted distance matrix (Whetm)
float64 89.4
64.5k
| Wiener-type index from van der waals weighted distance matrix (Whetv)
float64 107
85.3k
| Wiener-type index from polarizability weighted distance matrix (Whetp)
float64 111
90.9k
| Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ)
float64 1.23
5.91
| Balaban-type index from electronegativity weighted distance matrix (Jhete)
float64 1.22
5.84
| Balaban-type index from mass weighted distance matrix (Jhetm)
float64 1.23
5.91
| Balaban-type index from van der waals weighted distance matrix (Jhetv)
float64 0.99
4.61
| Balaban-type index from polarizability weighted distance matrix (Jhetp)
float64 0.94
4.39
| Topological diameter (TD)
int64 5
41
| Topological radius (TR)
int64 3
21
| Petitjean 2D shape (PJ2DS)
float64 0.67
1
| Balaban distance connectivity index (J)
float64 1.06
5.41
| Solvation connectivity index chi-0 (SCIX0)
float64 7.4
71.8
| Solvation connectivity index chi-1 (SCIX1)
float64 4.83
45.8
| Solvation connectivity index chi-2 (SCIX2)
float64 3.91
42.4
| Solvation connectivity index chi-3 (SCIX3)
float64 2.83
32
| Solvation connectivity index chi-4 (SCIX4)
float64 2.03
23.8
| Solvation connectivity index chi-5 (SCIX5)
float64 1.18
18.5
| Connectivity index chi-0 (CIX0)
float64 7.4
71.8
| Connectivity chi-1 [Randic connectivity] (CIX1)
float64 4.83
45.8
| Connectivity index chi-2 (CIX2)
float64 3.91
42.4
| Connectivity index chi-3 (CIX3)
float64 2.83
32
| Connectivity index chi-4 (CIX4)
float64 2.03
23.8
| Connectivity index chi-5 (CIX5)
float64 1.18
17.9
| 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
8.3
| reciprocal distance square Randic-type index (RDSR)
float64 46
1.25k
| 1-path Kier alpha-modified shape index (KAMS1)
float64 7.64
87.6
| 2-path Kier alpha-modified shape index (KAMS2)
float64 3.07
44.8
| 3-path Kier alpha-modified shape index (KAMS3)
float64 2.84
38.2
| Kier flexibility (KF)
float64 2.2
40.5
| 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
269
| Ring Count 3 (RNGCNT3)
int64 0
2
| Ring Count 4 (RNGCNT4)
int64 0
1
| Ring Count 5 (RNGCNT5)
int64 0
3
| Ring Count 6 (RNGCNT6)
int64 0
5
| Ring Count 7 (RNGCNT7)
int64 0
1
| Ring Count 8 (RNGCNT8)
int64 0
1
| 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
1
| Ring Count 14 (RNGCNT14)
int64 0
1
| 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
97
| Bond Count (BNDCNT)
int64 10
101
| Atoms in Ring System (ATMRNGCNT)
int64 0
39
| Bonds in Ring System (BNDRNGCNT)
int64 0
43
| Cyclomatic number (CYCLONUM)
int64 0
7
| Number of ring systems (NRS)
int64 -1
5
| Normalized number of ring systems (NNRS)
float64 -0.25
1
| Ring Fusion degree (RFD)
float64 -5
5
| Ring perimeter (RNGPERM)
int64 0
83
| Ring bridge count (RNGBDGE)
int64 -41
0
| Molecule cyclized degree (MCD)
float64 0
0.95
| Ring Fusion density (RFDELTA)
float64 -2.74
0
| Ring complexity index (RCI)
float64 -0.06
0.21
| Van der Waals surface area (VSA)
float64 163
1.73k
| 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 154
1.65k
| ALOGP1 (ALOGP1)
float64 0
268
| ALOGP2 (ALOGP2)
float64 -5.54
206
| ALOGP3 (ALOGP3)
float64 20.1
548
| ALOGP4 (ALOGP4)
float64 -3.24
62
| ALOGP5 (ALOGP5)
float64 0
119
| 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 53.8
931
| PEOE1 (PEOE1)
float64 -3.8
196
| PEOE2 (PEOE2)
float64 0
199
| PEOE3 (PEOE3)
float64 0
116
| PEOE4 (PEOE4)
float64 -0.3
123
| PEOE5 (PEOE5)
float64 -1.24
63.3
| PEOE6 (PEOE6)
float64 0
161
| PEOE7 (PEOE7)
float64 -3.55
110
| PEOE8 (PEOE8)
float64 1.92
865
| PEOE9 (PEOE9)
float64 -5.54
379
| PEOE10 (PEOE10)
float64 -2.22
122
| PEOE11 (PEOE11)
float64 -7.29
29.8
| PEOE12 (PEOE12)
float64 -3.81
80.2
| PEOE13 (PEOE13)
float64 -7.38
16.7
| PEOE14 (PEOE14)
float64 -1.27
61.7
| canvasUID
int64 1
1.55k
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C | BACE_534 | 1 | null | 7.638272 | 583.7619 | 1.5503 | 4 | 3 | 10 | 41 | 0 | 3 | 5 | 125.86 | 92.417999 | 156.69009 | 71.115997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 9 | 0 | 0 | 8 | 4 | 0 | 0 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.0841 | 0 | 24.325399 | 0 | 0 | 31.7376 | 6.8611 | 0 | 0 | 1.3715 | 10.1215 | 5.0259 | 0 | 0 | 0 | 5.4944 | 0 | 6.2982 | 0 | 0 | 0 | 0 | 0 | 3.6739 | 0 | 4.0598 | 0 | 0 | 18.2736 | 55.120602 | 8.9824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6752 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6947 | 0 | 2.7028 | 0 | 0 | 3.9672 | 1.7153 | 0 | 0 | 1.3715 | 2.5304 | 2.5129 | 0 | 0 | 0 | 5.4944 | 0 | 6.2982 | 0 | 0 | 0 | 0 | 0 | 3.6739 | 0 | 4.0598 | 0 | 0 | 18.2736 | 18.373501 | 8.9824 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6752 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 503.02368 | 262 | 441.92307 | 73 | 29.531199 | 1.899614 | 2.054994 | 0.184018 | 5,634 | 6.870732 | 36.036938 | 31 | 2.900355 | 0.192169 | 14,429.929 | 191.14832 | 229.47754 | 87.666664 | 24,331 | 35,844.848 | 44.646046 | 15 | 25,661 | 55,452.078 | 274.82925 | 191 | 3,437 | 215 | 56.01881 | 6.901128 | 5.41138 | 1,090 | 504 | 12.292683 | 1.84652 | 24.551256 | 15.382648 | 12.276051 | 9.031645 | 6.652228 | 4.233237 | 0.598811 | 0.341837 | 0.188862 | 0.103812 | 0.057845 | 0.030023 | 4,665.9756 | 377.27823 | 5.083023 | 6,840 | 1.02551 | 9 | 4.888889 | 3.791667 | 2.971667 | 2.201667 | 1.588707 | 0.755244 | 0.640967 | 0.550633 | 0.406191 | 0.2 | 0.075214 | 0.051941 | 0.039622 | 0.03016 | 0.022065 | 0.011443 | 0.010508 | 0.008471 | 0.006249 | 0.449424 | 27,648 | 103.32959 | 191.14832 | 131.32404 | 0 | 0 | 21.777779 | 37 | 129 | 20 | 0 | 0 | 0 | 0 | 0 | 88 | 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,615.2979 | 4,724.9116 | 4,616 | 5,972.8613 | 6,198.8584 | 1.604535 | 1.568057 | 1.604292 | 1.245326 | 1.198841 | 15 | 8 | 0.875 | 1.309633 | 29.39769 | 20.494987 | 19.655142 | 16.178717 | 13.854795 | 10.121598 | 29.14769 | 19.673872 | 18.369184 | 15.059489 | 12.662235 | 9.021991 | 0.710919 | 0.437197 | 0.282603 | 0.173098 | 0.110106 | 0.066338 | 4.755507 | 435.72919 | 32.880268 | 14.728774 | 11.112245 | 11.811855 | 0.587747 | 0.3447 | 0.19029 | 0.108279 | 91.972221 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 45 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.609756 | -2.4 | 0 | 732.69629 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 730.91541 | 88.462326 | 76.928642 | 123.0796 | 10.921895 | 9.30547 | 4.684363 | 4.298225 | 0 | 0 | 415.01581 | 28.122749 | 17.938335 | 6.779002 | 33.175568 | 0 | 53.205711 | 51.392601 | 261.91217 | 221.9183 | 17.478146 | 0.230159 | 15.87979 | 0 | 24.663788 | 534 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C | BACE_535 | 1 | null | 7.638272 | 612.68231 | 4.6895 | 3 | 3 | 13 | 43 | 0 | 3 | 4 | 111.7 | 116.502 | 158.17039 | 75.877998 | 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 | 1 | 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 | 1 | 0 | 3 | 0 | 0 | 18 | 2 | 0 | 0 | 1 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.247 | 0 | 6.864 | 0 | 0 | 60.279598 | 1.931 | 0 | 0 | 0.9455 | 10.0804 | 0 | -3.8896 | 0 | 0 | 4.5924 | 0 | 5.7235 | 0 | 0 | 0 | 0 | 0 | 2.7443 | 0 | 0 | 0 | 0 | 17.3972 | 50.427799 | 0 | 0 | 0 | 0 | 47.2346 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.03 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.247 | 0 | 2.288 | 0 | 0 | 3.3489 | 0.9655 | 0 | 0 | 0.9455 | 1.6801 | 0 | -3.8896 | 0 | 0 | 4.5924 | 0 | 5.7235 | 0 | 0 | 0 | 0 | 0 | 2.7443 | 0 | 0 | 0 | 0 | 17.3972 | 16.809299 | 0 | 0 | 0 | 0 | 15.7449 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.03 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 222 | 651.02368 | 254 | 526.76923 | 66 | 29.701097 | 1.842857 | 1.995158 | 0.183491 | 7,194 | 7.966777 | 38.201931 | 28 | 3.258002 | 0.214871 | 36,013.418 | 192.97479 | 249.13036 | 94.666664 | 30,322 | 53,612.848 | 55.995674 | 14 | 31,378 | 97,175.539 | 334.60464 | 229 | 4,541 | 227 | 77.592247 | 6.439652 | 5.695357 | 1,347 | 639 | 14.860465 | 2.288805 | 23.705849 | 14.253378 | 10.8472 | 7.184211 | 5.098006 | 2.801324 | 0.551299 | 0.309856 | 0.16688 | 0.092105 | 0.05202 | 0.028585 | 6,408.6665 | 375.41168 | 6.756691 | 1,296 | 0.929568 | 10.5 | 4.888889 | 3.625 | 2.484444 | 1.715278 | 1.338776 | 0.539931 | 0.588309 | 0.54625 | 0.384349 | 0.228261 | 0.075214 | 0.054924 | 0.036536 | 0.024159 | 0.020284 | 0.008709 | 0.010321 | 0.008955 | 0.006101 | 0.467363 | 41,244 | 102.70589 | 192.97479 | 137.21712 | 0 | 0 | 24.777779 | 18 | 67 | 17 | 0 | 93 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,836.0029 | 5,959.4976 | 5,832.5137 | 7,666.2534 | 8,041.0288 | 1.641283 | 1.61077 | 1.64186 | 1.262457 | 1.204792 | 19 | 10 | 0.9 | 1.342958 | 31.286959 | 21.308191 | 21.042915 | 15.080827 | 12.654099 | 8.16393 | 31.036959 | 20.413853 | 19.693235 | 14.345125 | 11.787972 | 7.554781 | 0.72179 | 0.443779 | 0.302973 | 0.183912 | 0.120285 | 0.07709 | 5.027038 | 427.43076 | 36.164654 | 16.937037 | 15.644572 | 14.244699 | 0.587846 | 0.322866 | 0.169313 | 0.094216 | 116.05556 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 46 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.55814 | -1.666667 | 0.166667 | 697.94049 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 696.15955 | 35.788727 | 171.30861 | 102.3132 | 0 | 63.474167 | 9.368727 | 0 | 0 | 0 | 315.68704 | 18.41943 | 17.938335 | 6.779002 | 87.850845 | -0.87756 | 102.95997 | 58.290565 | 80.722191 | 259.99313 | 23.654478 | 0.230159 | 15.87979 | 0 | 26.100143 | 535 |
Brc1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1 | BACE_536 | 1 | null | 7.638272 | 607.56122 | 4.2298 | 4 | 3 | 12 | 40 | 0 | 2 | 4 | 104.07 | 89.251999 | 158.0497 | 73.397003 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 6 | 0 | 0 | 13 | 2 | 0 | 0 | 2 | 4 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.0941 | 0 | 16.626499 | 0 | 0 | 47.3568 | 2.4066 | 0 | 0 | 2.25 | 9.3942 | 3.4777 | 0 | 0 | 0 | 4.9636 | 0 | 5.9218 | 0 | 0 | 0 | 0 | 6.2929 | 3.8329 | 0 | 3.0298 | 0 | 0 | 17.5781 | 35.384201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.547 | 0 | 2.7711 | 0 | 0 | 3.6428 | 1.2033 | 0 | 0 | 1.125 | 2.3485 | 1.7388 | 0 | 0 | 0 | 4.9636 | 0 | 5.9218 | 0 | 0 | 0 | 0 | 6.2929 | 3.8329 | 0 | 3.0298 | 0 | 0 | 17.5781 | 17.692101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 202 | 486.06723 | 234 | 492.03705 | 61 | 28.432585 | 1.904762 | 2.035649 | 0.187539 | 5,789 | 7.421795 | 35.954006 | 24 | 3.233206 | 0.214473 | 3,205.7485 | 174.45564 | 225.80383 | 85.25 | 24,435 | 36,762.816 | 51.945 | 12 | 25,244 | 56,391.703 | 289.45001 | 198 | 3,658 | 230 | 42.045238 | 6.670663 | 2.134636 | 1,223 | 579 | 14.475 | 2.04875 | 22.96356 | 13.674978 | 10.040476 | 6.944191 | 4.577844 | 2.80498 | 0.574089 | 0.318023 | 0.173112 | 0.092589 | 0.049759 | 0.026714 | 5,139.4253 | 322.84293 | 5.789388 | 1,044 | 0.954068 | 7 | 4.222222 | 3.076389 | 2.290556 | 1.406667 | 1.082585 | 0.691043 | 0.622606 | 0.432199 | 0.304463 | 0.162791 | 0.072797 | 0.050433 | 0.038176 | 0.022688 | 0.016915 | 0.010969 | 0.010042 | 0.007085 | 0.005341 | 0.391896 | 30,880 | 94.235825 | 174.45564 | 128.8674 | 0 | 0 | 20.875 | 54 | 77 | 0 | 0 | 0 | 0 | 56 | 0 | 20 | 0 | 0 | 0 | 0 | 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,803.6143 | 4,836.0459 | 4,803.7002 | 6,204.5708 | 6,573.0771 | 1.649146 | 1.640888 | 1.649031 | 1.280943 | 1.209602 | 19 | 10 | 0.9 | 1.372347 | 29.484552 | 19.944763 | 17.729498 | 14.517225 | 11.458568 | 8.091831 | 28.484552 | 19.367413 | 16.913002 | 13.992848 | 10.92111 | 7.501278 | 0.712114 | 0.450405 | 0.291603 | 0.186571 | 0.118708 | 0.075013 | 4.877981 | 388.20044 | 33.668041 | 17.314514 | 14.885728 | 14.573644 | 0.569405 | 0.330594 | 0.17744 | 0.101697 | 89.25 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 43 | 21 | 22 | 4 | 3 | 0.75 | 1.333333 | 41 | -19 | 0.525 | -1.809524 | 0.142857 | 710.17316 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 708.39227 | 64.931435 | 111.01847 | 124.06232 | 22.548748 | 9.047772 | 0.383005 | 0 | 0 | 0 | 378.18146 | 18.41943 | 35.318058 | 16.925728 | 0 | 0 | 105.44567 | 57.897663 | 198.25739 | 197.0528 | 30.294601 | 0 | 15.87979 | 0 | 34.682064 | 536 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COCC2)C)c(F)cc1 | BACE_539 | 1 | null | 7.638272 | 376.8125 | 1.7642 | 4 | 1 | 3 | 26 | 0 | 1 | 3 | 89.599998 | 66.529999 | 95.559196 | 43.678001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 3 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 4.1933 | 0 | 6.0454 | 0 | 0 | 16.639 | 0 | 0 | 0 | 2.1087 | 6.0527 | 0 | 0.4174 | 0 | 9.4142 | 0 | 0 | 4.4391 | 0 | 0 | 0 | 6.7495 | 5.1801 | 0 | 0 | 0 | 0 | 0 | 0 | 14.7482 | 8.2017 | 0 | 0 | 0 | 17.9263 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8676 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1933 | 0 | 2.0151 | 0 | 0 | 2.7732 | 0 | 0 | 0 | 1.0543 | 1.2105 | 0 | 0.4174 | 0 | 9.4142 | 0 | 0 | 4.4391 | 0 | 0 | 0 | 6.7495 | 5.1801 | 0 | 0 | 0 | 0 | 0 | 0 | 14.7482 | 8.2017 | 0 | 0 | 0 | 17.9263 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8676 | 0 | 0 | 0 | 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 | 391.60495 | 158 | 372.11111 | 44 | 18.087494 | 1.846154 | 2.005058 | 0.235131 | 1,720 | 5.292308 | 24.944109 | 19 | 2.738149 | 0.238992 | 304.77533 | 97.064934 | 126.52033 | 57.833332 | 7,336 | 12,578.667 | 21.538462 | 9 | 7,471 | 21,557.666 | 132.30769 | 96 | 944 | 104 | 39.418091 | 6.473279 | 2.121105 | 566 | 268 | 10.307693 | 1.538462 | 14.129625 | 8.021633 | 6.189988 | 4.138012 | 2.768695 | 1.567329 | 0.543447 | 0.286487 | 0.15475 | 0.08276 | 0.043948 | 0.023393 | 1,369.0476 | 88.124725 | 4.296416 | 252 | 0.859461 | 7 | 3.777778 | 2.4375 | 1.658333 | 0.902778 | 0.563311 | 0.444444 | 0.284951 | 0.154375 | 0.151315 | 0.25 | 0.094444 | 0.055398 | 0.042521 | 0.026552 | 0.017603 | 0.016461 | 0.012389 | 0.007017 | 0.009457 | 0.522386 | 6,893 | 59.019005 | 97.064934 | 81.375725 | 0 | 0 | 14.666667 | 35 | 44 | 0 | 0 | 23 | 33 | 0 | 0 | 9 | 0 | 0 | 13 | 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,332.0914 | 1,345.0044 | 1,331.1202 | 1,764.3492 | 1,877.2285 | 2.035449 | 2.021296 | 2.036514 | 1.561428 | 1.471396 | 13 | 7 | 0.857143 | 1.583761 | 19.233841 | 12.659504 | 12.11315 | 9.568213 | 7.692912 | 5.361485 | 18.733841 | 12.37083 | 11.704901 | 9.279537 | 7.526245 | 5.147409 | 0.720532 | 0.441815 | 0.292623 | 0.185591 | 0.119464 | 0.076827 | 3.660695 | 217.31776 | 21.11425 | 9.263154 | 7.065255 | 7.522483 | 0.591117 | 0.337854 | 0.175574 | 0.096769 | 66.527779 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 28 | 19 | 19 | 3 | 3 | 1 | 1 | 35 | -16 | 0.730769 | -1.684211 | 0.157895 | 415.53415 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 415.53415 | 47.518948 | 37.363598 | 93.285645 | 10.921895 | 12.353073 | 12.281507 | 4.699446 | 0 | 17.775217 | 179.33484 | 10.004236 | 40.498199 | 33.738289 | 0 | 0 | 26.907076 | 57.655075 | 73.039726 | 118.1728 | 47.827305 | 0 | 0 | 7.691464 | 0 | 539 |
FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1 | BACE_540 | 1 | null | 7.63 | 470.42221 | 3.4815 | 5 | 0 | 5 | 34 | 0 | 1 | 5 | 88.989998 | 94.001999 | 114.8894 | 53.18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 2 | 0 | 0 | 11 | 1 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1.1992 | 0 | 0 | 32.9944 | -2.3335 | 0 | 0 | 2.2617 | 7.9347 | 0 | -2.7555 | 0 | 9.311 | 0 | 0 | 0 | 0 | 0 | 0 | 12.3277 | 10.753 | 2.5158 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9881 | 0 | 0 | 0 | 64.771202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.5996 | 0 | 0 | 2.9995 | -2.3335 | 0 | 0 | 1.1309 | 1.5869 | 0 | -1.3778 | 0 | 9.311 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1638 | 5.3765 | 2.5158 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9881 | 0 | 0 | 0 | 16.192801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 190 | 626 | 230 | 568 | 61 | 25.136749 | 1.942857 | 2.094503 | 0.199455 | 3,198 | 5.700535 | 30.587101 | 30 | 2.839746 | 0.192538 | 1,101.4523 | 150.91542 | 177.18143 | 78 | 13,941 | 27,436 | 36.01384 | 13 | 14,639 | 56,071 | 188.11765 | 119 | 2,350 | 160 | 59.249264 | 6.1718 | 4.32152 | 775 | 357 | 10.5 | 1.617647 | 17.575941 | 10.253378 | 7.873182 | 5.659185 | 4.11703 | 2.571927 | 0.516939 | 0.269826 | 0.138126 | 0.072554 | 0.038121 | 0.019193 | 2,361.9827 | 228.18964 | 3.022333 | 6,264 | 0.809477 | 9 | 4.888889 | 3.548611 | 2.432778 | 1.632778 | 1.289025 | 0.905435 | 0.496874 | 0.495949 | 0.243343 | 0.236842 | 0.08577 | 0.058174 | 0.038012 | 0.024739 | 0.022614 | 0.016462 | 0.009555 | 0.011534 | 0.008111 | 0.503703 | 13,266 | 86.10408 | 150.91542 | 104.40447 | 0 | 0 | 20 | 81 | 50 | 0 | 0 | 200 | 0 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 52 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,490.0356 | 2,494.313 | 2,485.8423 | 3,280.5923 | 3,510.123 | 1.782142 | 1.779692 | 1.784183 | 1.410344 | 1.332896 | 14 | 7 | 1 | 1.398438 | 23.924074 | 16.282461 | 15.840038 | 12.736918 | 11.119926 | 8.351873 | 23.924074 | 16.282461 | 15.840038 | 12.736918 | 11.119926 | 8.151889 | 0.703649 | 0.428486 | 0.277895 | 0.163294 | 0.102962 | 0.063193 | 4.206193 | 352.0452 | 25.415771 | 10.259807 | 8.406973 | 7.669438 | 0.595082 | 0.340132 | 0.19478 | 0.118579 | 94 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 38 | 27 | 29 | 5 | 3 | 0.6 | 1.666667 | 55 | -26 | 0.794118 | -1.925926 | 0.111111 | 473.91571 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 473.91571 | 26.223045 | 62.533512 | 89.539268 | 30.322231 | 64.655746 | 18.328981 | 36.036945 | 0 | 0 | 146.27597 | 0 | 32.311829 | 64.627296 | 36.484203 | 0 | 42.899986 | 32.988831 | 45.715 | 141.063 | 68.856583 | 3.271739 | 0 | -1.273525 | 6.970751 | 540 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(O)CC1)c1cc(ccc1)C(C)(C)C | BACE_541 | 1 | null | 7.619789 | 489.61771 | 3.0411 | 3 | 4 | 9 | 35 | 0 | 2 | 3 | 86.169998 | 87.000999 | 131.66991 | 59.474998 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 5 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 0 | 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 | 19.428801 | 0 | 17.6359 | 0 | 0 | 26.6409 | 3.9408 | 0 | 0 | 1.3433 | 9.773 | 0 | 3.7192 | 0 | 0 | 5.6437 | 0 | 5.7954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34.595299 | 16.5103 | 0 | 0 | 0 | 0 | 34.838001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 2.9393 | 0 | 0 | 3.8058 | 1.3136 | 0 | 0 | 1.3433 | 1.9546 | 0 | 1.8596 | 0 | 0 | 5.6437 | 0 | 5.7954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.297701 | 16.5103 | 0 | 0 | 0 | 0 | 17.419001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 455 | 209 | 407 | 55 | 23.057306 | 1.75 | 1.932434 | 0.208255 | 3,818 | 6.416807 | 31.841587 | 24 | 2.825134 | 0.210802 | 29,099.699 | 147.62935 | 187.84995 | 77 | 15,778 | 25,912 | 35.366531 | 13 | 15,827 | 41,782 | 218.17143 | 153 | 2,281 | 132 | 53.810825 | 5.702654 | 2.360117 | 825 | 399 | 11.4 | 1.588571 | 21.152098 | 12.41449 | 11.01413 | 7.132021 | 5.061426 | 3.168374 | 0.604346 | 0.335527 | 0.203965 | 0.111438 | 0.063268 | 0.036418 | 3,368.6667 | 162.59665 | 5.399767 | 216 | 1.00658 | 11.5 | 4.666667 | 2.875 | 2.044444 | 1.958333 | 1.158367 | 0.887153 | 0.714538 | 0.356875 | 0.384144 | 0.310811 | 0.08642 | 0.052273 | 0.03786 | 0.03497 | 0.019633 | 0.01613 | 0.014011 | 0.007758 | 0.009369 | 0.579866 | 17,641 | 82.400314 | 147.62935 | 102.55312 | 0 | 0 | 20 | 4 | 28 | 0 | 0 | 28 | 0 | 0 | 0 | 24 | 0 | 0 | 56 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,342.8928 | 3,346.5278 | 3,340.9333 | 4,049.9106 | 4,253.2656 | 1.909257 | 1.907354 | 1.909986 | 1.591344 | 1.52039 | 14 | 7 | 1 | 1.681129 | 25.802753 | 16.375666 | 16.396139 | 11.62372 | 9.383378 | 6.508853 | 25.802753 | 16.375666 | 16.396139 | 11.62372 | 9.383378 | 6.508853 | 0.737222 | 0.442586 | 0.303632 | 0.181621 | 0.117292 | 0.074814 | 4.253456 | 326.8941 | 29.438499 | 12.618457 | 11.43428 | 10.613383 | 0.597438 | 0.319986 | 0.16216 | 0.095778 | 87 | 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 | 663.77032 | 23.105251 | 0 | 0 | 0 | 0 | 0 | 0 | 640.6651 | 76.323441 | 63.09219 | 76.994812 | 21.32432 | 7.938765 | 11.360349 | 0 | 0 | 35.550434 | 371.18604 | 35.057926 | 24.717337 | 35.550434 | 0 | 0 | 56.657166 | 36.54715 | 282.77182 | 120.14577 | 23.302103 | 7.98017 | 16.376654 | 0 | 24.663788 | 541 |
Brc1cc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1 | BACE_543 | 1 | null | 7.619789 | 536.5661 | 5.4815 | 1 | 1 | 3 | 35 | 0 | 4 | 6 | 36.919998 | 64.167 | 144.8632 | 64.192001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 8 | 4 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 46.213799 | 0 | 0 | 34.301701 | 10.6454 | 0 | 0 | 2.7145 | 12.7048 | 0 | 1.9244 | 0 | 0 | 5.5283 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.441 | 0 | 0 | 0 | 0 | 0 | 21.0812 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5549 | 0 | 0 | 4.2877 | 2.6614 | 0 | 0 | 2.7145 | 3.1762 | 0 | 1.9244 | 0 | 0 | 5.5283 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.441 | 0 | 0 | 0 | 0 | 0 | 21.0812 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 196 | 326.06723 | 240 | 364.03705 | 64 | 27.621655 | 2.110553 | 2.201613 | 0.190272 | 3,495 | 5.87395 | 31.420319 | 31 | 2.871124 | 0.193142 | 38.418747 | 157.37978 | 184.69098 | 71.75 | 15,799 | 19,912.408 | 33.17551 | 12 | 17,289 | 27,225.703 | 199.71428 | 138 | 2,160 | 149 | 22.51635 | 7.543445 | 1.237341 | 902 | 401 | 11.457143 | 1.555918 | 20.931368 | 14.115863 | 11.721303 | 9.941623 | 7.901984 | 5.219701 | 0.598039 | 0.352897 | 0.202091 | 0.118353 | 0.069316 | 0.039543 | 2,608.7429 | 302.57214 | 3.924202 | 37,800 | 1.05869 | 6 | 4.888889 | 2.652778 | 2.138333 | 1.656389 | 1.014694 | 0.614619 | 0.400109 | 0.287816 | 0.155498 | 0.15 | 0.084291 | 0.04145 | 0.032897 | 0.025881 | 0.016634 | 0.010597 | 0.007549 | 0.006396 | 0.004443 | 0.375696 | 14,954 | 89.547356 | 157.37978 | 112.91419 | 0 | 0 | 15.625 | 4 | 6 | 0 | 0 | 0 | 0 | 15 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,127.0071 | 3,151.9619 | 3,126.5625 | 3,559.6299 | 3,667.5264 | 1.353864 | 1.346107 | 1.353955 | 1.18098 | 1.143607 | 15 | 8 | 0.875 | 1.221497 | 24.829851 | 17.731983 | 16.281546 | 14.497907 | 12.547842 | 9.017501 | 23.829851 | 17.154634 | 15.465049 | 13.973529 | 12.078426 | 8.229362 | 0.680853 | 0.428866 | 0.266639 | 0.166352 | 0.105951 | 0.064798 | 4.410647 | 370.47253 | 26.025301 | 11.486188 | 8.905341 | 8.5409 | 0.584014 | 0.359155 | 0.209146 | 0.118323 | 64.166664 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 40 | 32 | 34 | 6 | 4 | 0.666667 | 1.5 | 64 | -30 | 0.914286 | -1.875 | 0.125 | 627.33929 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 625.55835 | 61.892517 | 61.091579 | 50.582294 | 0 | 7.938765 | 0.383005 | 0 | 0 | 0 | 445.45111 | 1.780932 | 17.938335 | 0.704958 | 0 | 0 | 95.458679 | 52.860218 | 292.34286 | 133.60933 | 0 | 0 | 7.98017 | 0 | 24.663788 | 543 |
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 | null | 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 |
Clc1cc(cc(F)c1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | BACE_545 | 1 | null | 7.619789 | 385.8623 | 4.6155 | 2 | 0 | 1 | 27 | 0 | 1 | 4 | 58.689999 | 64.946999 | 104.0148 | 47.189999 | 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 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 13.5307 | 0 | 5.2026 | 0 | 0 | 19.1444 | 0 | 0 | 0 | 2.595 | 10.1392 | 0 | 1.7131 | 0 | 9.5002 | 0 | 0 | 0 | 0 | 0 | 0 | 6.7838 | 0 | 3.0101 | 0 | 0 | 0 | 0 | 0 | 16.758301 | 0 | 0 | 0 | 0 | 16.4345 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.3618 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5102 | 0 | 2.6013 | 0 | 0 | 3.1907 | 0 | 0 | 0 | 1.2975 | 1.6899 | 0 | 0.8565 | 0 | 9.5002 | 0 | 0 | 0 | 0 | 0 | 0 | 6.7838 | 0 | 3.0101 | 0 | 0 | 0 | 0 | 0 | 16.758301 | 0 | 0 | 0 | 0 | 16.4345 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.3618 | 0 | 0 | 0 | 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 | 369.60495 | 191 | 385.11111 | 51 | 18.898424 | 1.8 | 2.013635 | 0.230031 | 1,656 | 4.717949 | 24.917171 | 27 | 2.405779 | 0.201173 | 1,673.2675 | 109.98889 | 129.34782 | 58.333332 | 7,200 | 11,483 | 20.123457 | 13 | 7,379 | 18,424.777 | 122.66666 | 85 | 1,017 | 82 | 35.55859 | 6.149331 | 2.274756 | 479 | 223 | 8.259259 | 1.231824 | 15.51427 | 8.846703 | 8.242263 | 5.462215 | 4.271958 | 2.790072 | 0.574603 | 0.29489 | 0.171714 | 0.084034 | 0.046945 | 0.025136 | 1,165.0286 | 106.61757 | 2.799206 | 1,050 | 0.88467 | 9.5 | 4.444445 | 3.861111 | 2.716111 | 1.601389 | 0.738866 | 0.689272 | 0.354009 | 0.369699 | 0.049383 | 0.316667 | 0.092593 | 0.075708 | 0.054322 | 0.034072 | 0.019969 | 0.024617 | 0.012643 | 0.018485 | 0.004115 | 0.649076 | 5,814 | 66.83564 | 109.98889 | 81.574158 | 0 | 0 | 13.916667 | 6 | 9 | 0 | 0 | 27 | 27 | 0 | 0 | 0 | 0 | 0 | 9 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,316.2122 | 1,328.6199 | 1,315.033 | 1,506.7986 | 1,555.7406 | 1.992746 | 1.979319 | 1.993992 | 1.782358 | 1.736679 | 10 | 5 | 1 | 1.590259 | 20.060114 | 12.899303 | 13.63296 | 10.807318 | 9.63073 | 7.039518 | 19.560114 | 12.610628 | 13.224712 | 10.571615 | 9.278171 | 6.647083 | 0.724449 | 0.420354 | 0.275515 | 0.16264 | 0.101958 | 0.062708 | 3.547695 | 257.52383 | 20.661026 | 7.269164 | 5.947767 | 5.562533 | 0.618122 | 0.359195 | 0.202453 | 0.119758 | 64.944443 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.740741 | -2 | 0.1 | 426.8179 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 426.8179 | 54.84317 | 38.395195 | 45.990231 | 0 | 18.911983 | 7.597144 | 0 | 0 | 17.775217 | 243.30496 | 0 | 30.791382 | 27.482035 | 0.447259 | 0 | 64.67852 | 44.875477 | 156.68144 | 64.572937 | 25.751898 | 3.556777 | 7.98017 | 0 | 0 | 545 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | BACE_546 | 1 | null | 7.60206 | 673.79022 | 3.1078 | 6 | 3 | 15 | 47 | 1 | 3 | 4 | 142.52 | 119.253 | 174.8076 | 79.158997 | 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 | 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 | 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 | 9 | 0 | 0 | 10 | 2 | 0 | 0 | 2 | 8 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 2 | 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 | 12.5182 | 0 | 21.2206 | 0 | 0 | 33.968498 | 1.7751 | 0 | 0 | 3.1214 | 13.3187 | 0 | 0 | 0 | 0 | 4.8998 | 0 | 5.8568 | 0 | 0 | 0 | 6.6216 | 0 | 3.3389 | 0 | 0 | 0 | 0 | 17.8521 | 53.4394 | 16.433701 | 0 | 0 | 0 | 35.612801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7628 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1727 | 0 | 2.3578 | 0 | 0 | 3.3968 | 0.8876 | 0 | 0 | 1.5607 | 1.6648 | 0 | 0 | 0 | 0 | 4.8998 | 0 | 5.8568 | 0 | 0 | 0 | 6.6216 | 0 | 3.3389 | 0 | 0 | 0 | 0 | 17.8521 | 17.813101 | 8.2169 | 0 | 0 | 0 | 17.8064 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7628 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 238 | 685.02368 | 273 | 560.9231 | 73 | 32.303787 | 1.837134 | 1.988369 | 0.175944 | 8,734 | 8.079556 | 40.662994 | 28 | 3.275112 | 0.196385 | 124,326.69 | 220.32582 | 277.11694 | 103.66666 | 36,391 | 60,680.461 | 65.141693 | 15 | 37,278 | 102,968.92 | 371.65958 | 251 | 5,671 | 296 | 83.310936 | 6.856502 | 5.395565 | 1,508 | 721 | 15.340425 | 2.03531 | 27.215433 | 16.285612 | 12.319643 | 8.497447 | 5.956765 | 3.390147 | 0.579052 | 0.325712 | 0.178546 | 0.09997 | 0.055671 | 0.030542 | 7,761.6665 | 417.14529 | 5.824318 | 1,296 | 0.977137 | 11.5 | 5.111111 | 3.6875 | 2.622222 | 2.090278 | 1.528163 | 0.862847 | 0.945326 | 0.630625 | 0.525048 | 0.23 | 0.074074 | 0.050514 | 0.03642 | 0.028247 | 0.018866 | 0.010272 | 0.011966 | 0.007691 | 0.006326 | 0.468049 | 49,435 | 113.47304 | 220.32582 | 150.98715 | 0 | 0 | 27.277779 | 39 | 164 | 23 | 0 | 74 | 0 | 0 | 0 | 141 | 39 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7,074.1992 | 7,207.0161 | 7,072.2891 | 9,649.3418 | 10,202.955 | 1.772575 | 1.740325 | 1.772855 | 1.322378 | 1.255075 | 20 | 10 | 1 | 1.44298 | 34.226116 | 23.303848 | 21.81329 | 17.0826 | 14.040874 | 9.184368 | 33.976116 | 22.482735 | 20.508604 | 15.980138 | 13.024392 | 8.561242 | 0.722896 | 0.449655 | 0.297226 | 0.188002 | 0.121723 | 0.077128 | 5.256122 | 486.65604 | 40.157372 | 19.843979 | 16.966417 | 16.954937 | 0.5769 | 0.326597 | 0.169714 | 0.091969 | 118.80556 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 47 | 50 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.510638 | -1.666667 | 0.166667 | 824.42865 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 822.64777 | 88.979279 | 102.66863 | 119.10977 | 9.751966 | 21.871319 | 21.1099 | 0 | 0 | 35.550434 | 425.38739 | 28.171394 | 29.721617 | 42.329433 | 33.175568 | 11.863713 | 27.465719 | 90.239334 | 248.57712 | 237.09621 | 35.244987 | 0 | 15.87979 | 0 | 24.663788 | 546 |
O=C1N(CCC1)C(C)(C)C1CC(CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(C)C | BACE_547 | 1 | null | 7.60206 | 548.77911 | 3.9419 | 3 | 3 | 12 | 40 | 0 | 4 | 4 | 86.25 | 83.75 | 159.7413 | 70.693001 | 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 | 1 | 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 | 0 | 4 | 0 | 10 | 0 | 0 | 9 | 5 | 0 | 0 | 2 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 21.040701 | 0 | 31.7451 | 0 | 0 | 38.2808 | 10.5094 | 0 | 0 | 4.383 | 9.7524 | 0 | 1.888 | 0 | 0 | 5.4674 | 0 | 6.956 | 0 | 0 | 0 | 0 | 0 | 4.791 | 0 | 0 | 0 | 0 | 18.6754 | 38.071499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.2602 | 0 | 3.1745 | 0 | 0 | 4.2534 | 2.1019 | 0 | 0 | 2.1915 | 3.2508 | 0 | 1.888 | 0 | 0 | 5.4674 | 0 | 6.956 | 0 | 0 | 0 | 0 | 0 | 4.791 | 0 | 0 | 0 | 0 | 18.6754 | 19.035801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 413 | 239 | 414 | 62 | 28.027121 | 1.867704 | 2.015119 | 0.188891 | 5,956 | 7.635898 | 36.127048 | 26 | 3.242092 | 0.221621 | 9,089.126 | 173.5034 | 227.05836 | 84.5 | 25,291 | 35,268 | 50.59 | 13 | 26,312 | 50,816 | 297.79999 | 202 | 3,832 | 216 | 39.842403 | 6.644889 | 2.004178 | 1,192 | 562 | 14.05 | 2.255 | 24.942245 | 15.38132 | 12.863436 | 9.309617 | 6.347427 | 4.113269 | 0.623556 | 0.357705 | 0.214391 | 0.122495 | 0.07213 | 0.043758 | 5,310.7002 | 333.60187 | 6.40768 | 1,080 | 1.073115 | 9 | 5.333334 | 3.1875 | 2.178333 | 1.500278 | 0.877551 | 0.595451 | 0.547761 | 0.440309 | 0.330579 | 0.209302 | 0.088889 | 0.051411 | 0.036306 | 0.025428 | 0.01513 | 0.010633 | 0.009959 | 0.008006 | 0.005903 | 0.455065 | 32,860 | 94.25647 | 173.5034 | 118.03085 | 0 | 0 | 20.75 | 20 | 51 | 0 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,357.9287 | 5,362.687 | 5,358.6758 | 6,492.9473 | 6,799.5723 | 1.458424 | 1.457109 | 1.458219 | 1.203231 | 1.149002 | 18 | 9 | 1 | 1.31856 | 28.700096 | 19.145905 | 17.617376 | 14.266961 | 10.748555 | 7.287395 | 28.700096 | 19.145905 | 17.617376 | 14.266961 | 10.748555 | 6.901312 | 0.717502 | 0.445254 | 0.293623 | 0.187723 | 0.122143 | 0.077543 | 4.873049 | 385.53604 | 32.904274 | 15.643333 | 13.899063 | 12.868313 | 0.585149 | 0.340372 | 0.172554 | 0.092116 | 83.75 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 43 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.575 | -1.652174 | 0.173913 | 790.51282 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 788.73187 | 96.957161 | 88.607124 | 94.724991 | 0 | 7.938765 | 0 | 0 | 0 | 0 | 502.28476 | 18.41943 | 42.655674 | 0.704958 | 0 | 0 | 93.70079 | 53.346687 | 357.57172 | 151.64662 | 23.654478 | 0 | 24.148668 | 0 | 24.663788 | 547 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1cccnc1)C | BACE_548 | 1 | null | 7.60206 | 613.67041 | 3.5389 | 4 | 3 | 13 | 43 | 0 | 3 | 4 | 124.59 | 117.502 | 156.0135 | 74.625 | 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 | 1 | 1 | 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 | 1 | 0 | 3 | 0 | 0 | 17 | 2 | 0 | 0 | 1 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.1784 | 0 | 6.8178 | 0 | 0 | 55.2701 | 1.8924 | 0 | 0 | 0.9093 | 9.6959 | 0 | -3.8962 | 0 | 0 | 4.5763 | 0 | 5.6861 | 0 | 0 | 0 | 0 | 5.6927 | 2.6018 | 0 | 0 | 0 | 0 | 17.354799 | 50.004101 | 0 | 0 | 0 | 0 | 47.166199 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.0954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.1784 | 0 | 2.2726 | 0 | 0 | 3.2512 | 0.9462 | 0 | 0 | 0.9093 | 1.616 | 0 | -3.8962 | 0 | 0 | 4.5763 | 0 | 5.6861 | 0 | 0 | 0 | 0 | 5.6927 | 2.6018 | 0 | 0 | 0 | 0 | 17.354799 | 16.667999 | 0 | 0 | 0 | 0 | 15.7221 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.0954 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 222 | 667.02368 | 254 | 538.76923 | 66 | 29.701097 | 1.842857 | 1.995158 | 0.183491 | 7,194 | 7.966777 | 38.201931 | 28 | 3.258002 | 0.214871 | 36,013.418 | 192.97479 | 249.13036 | 95.166664 | 30,322 | 54,428.848 | 55.995674 | 14 | 31,378 | 100,242.77 | 334.60464 | 229 | 4,541 | 227 | 79.423569 | 6.427306 | 5.698444 | 1,347 | 639 | 14.860465 | 2.288805 | 23.575712 | 14.103109 | 10.722876 | 7.073941 | 5.003477 | 2.739906 | 0.548272 | 0.306589 | 0.164967 | 0.090692 | 0.051056 | 0.027958 | 6,408.6665 | 375.41168 | 6.756691 | 1,296 | 0.919768 | 10.5 | 4.888889 | 3.625 | 2.484444 | 1.715278 | 1.338776 | 0.539931 | 0.588309 | 0.54625 | 0.384349 | 0.228261 | 0.075214 | 0.054924 | 0.036536 | 0.024159 | 0.020284 | 0.008709 | 0.010321 | 0.008955 | 0.006101 | 0.467363 | 41,244 | 102.70589 | 192.97479 | 137.71712 | 0 | 0 | 25.027779 | 41 | 96 | 21 | 0 | 147 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,829.9077 | 5,953.5132 | 5,826.4351 | 7,684.9897 | 8,066.6289 | 1.642784 | 1.612202 | 1.643357 | 1.259707 | 1.20139 | 19 | 10 | 0.9 | 1.342958 | 31.286959 | 21.308191 | 21.042915 | 15.080827 | 12.654099 | 8.16393 | 31.036959 | 20.413853 | 19.693235 | 14.345125 | 11.787972 | 7.554781 | 0.72179 | 0.443779 | 0.302973 | 0.183912 | 0.120285 | 0.07709 | 5.027038 | 427.43076 | 36.164654 | 16.937037 | 15.644572 | 14.244699 | 0.587846 | 0.322866 | 0.169313 | 0.094216 | 117.05556 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 46 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.55814 | -1.666667 | 0.166667 | 692.72388 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 690.94293 | 35.788727 | 145.56862 | 133.27928 | 21.84379 | 63.474167 | 9.368727 | 0 | 0 | 0 | 283.40057 | 18.41943 | 27.380104 | 6.779002 | 87.850845 | -0.87756 | 77.219978 | 58.290565 | 97.881615 | 253.91533 | 23.654478 | 0.230159 | 15.87979 | 0 | 26.100143 | 548 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1 | BACE_549 | 1 | null | 7.60206 | 558.67969 | 2.8271 | 4 | 4 | 13 | 40 | 0 | 6 | 4 | 106.48 | 99.5 | 147.0349 | 65.642998 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 10 | 0 | 0 | 8 | 6 | 0 | 0 | 2 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 2 | 0 | 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 | 4.9691 | 0 | 28.241699 | 0 | 0 | 27.892599 | 8.1494 | 0 | 0 | 3.597 | 5.7826 | 0 | 0 | 0 | 0 | 4.8556 | 0 | 6.3816 | 0 | 0 | 0 | 0 | 0 | 4.3046 | 0 | 0 | 0 | 0 | 34.2467 | 38.977402 | 0 | 0 | 0 | 0 | 35.786701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9691 | 0 | 2.8242 | 0 | 0 | 3.4866 | 1.3582 | 0 | 0 | 1.7985 | 1.4456 | 0 | 0 | 0 | 0 | 4.8556 | 0 | 6.3816 | 0 | 0 | 0 | 0 | 0 | 4.3046 | 0 | 0 | 0 | 0 | 17.123301 | 19.488701 | 0 | 0 | 0 | 0 | 17.8934 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 204 | 533 | 236 | 472 | 59 | 28.144903 | 1.875 | 2.021061 | 0.188495 | 5,372 | 6.887179 | 35.437542 | 25 | 2.927167 | 0.195061 | 9,480.4502 | 178.1496 | 222.88333 | 88.5 | 22,650 | 36,583 | 45.580002 | 13 | 23,337 | 60,044 | 268.60001 | 179 | 3,584 | 214 | 70.255783 | 6.912086 | 2.408533 | 1,012 | 480 | 12 | 1.7 | 23.145388 | 14.539603 | 11.31181 | 8.296752 | 5.45884 | 3.94644 | 0.578635 | 0.33813 | 0.191726 | 0.110623 | 0.062032 | 0.038315 | 4,814.3335 | 302.42163 | 4.690845 | 900 | 1.014391 | 8.5 | 4.222222 | 3.416667 | 2.019445 | 1.688333 | 1.056372 | 1.036565 | 0.70046 | 0.627531 | 0.354558 | 0.197674 | 0.071563 | 0.05791 | 0.033657 | 0.02638 | 0.014878 | 0.013289 | 0.008867 | 0.008716 | 0.005628 | 0.432935 | 25,835 | 95.585785 | 178.1496 | 120.90781 | 0 | 0 | 22.75 | 14 | 57 | 0 | 0 | 46 | 0 | 0 | 0 | 42 | 0 | 0 | 72 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,799.9883 | 4,805.5688 | 4,797.96 | 5,944.4341 | 6,268.0879 | 1.646338 | 1.644476 | 1.646781 | 1.331686 | 1.264772 | 15 | 8 | 0.875 | 1.477228 | 28.64769 | 19.244423 | 17.277534 | 13.941289 | 10.753326 | 7.752745 | 28.64769 | 19.244423 | 17.277534 | 13.941289 | 10.753326 | 7.063913 | 0.716192 | 0.447545 | 0.29284 | 0.185884 | 0.122197 | 0.075956 | 4.764012 | 396.92847 | 32.789036 | 16.093708 | 15.265892 | 13.192429 | 0.576012 | 0.330535 | 0.178545 | 0.098355 | 99.5 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 43 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.55 | -1.636364 | 0.181818 | 730.2146 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 728.43365 | 69.317955 | 101.91698 | 102.91331 | 0 | 5.29251 | 11.360349 | 0 | 0 | 35.550434 | 403.86307 | 35.057926 | 42.655674 | 36.25539 | 0 | 0 | 62.104435 | 44.129238 | 270.42487 | 152.16188 | 30.424416 | 0 | 32.336994 | 0 | 24.663788 | 549 |
S1(=O)(=O)CC(Cc2cc(OC3COC3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_550 | 1 | null | 7.60206 | 507.63779 | 1.6304 | 4 | 3 | 8 | 35 | 0 | 4 | 4 | 123.84 | 85.500999 | 132.1041 | 59.511002 | 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 | 4 | 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 | 15.1104 | 0 | 12.7448 | 0 | 0 | 23.914101 | 5.1701 | 0 | 0 | 0 | 11.9662 | 0 | 1.8015 | 0 | 9.4433 | 5.0368 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.669201 | 35.511799 | 16.100599 | 0 | 0 | 0 | 18.604 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.374 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0368 | 0 | 2.1241 | 0 | 0 | 3.9857 | 1.2925 | 0 | 0 | 0 | 1.9944 | 0 | 1.8015 | 0 | 9.4433 | 5.0368 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.669201 | 17.755899 | 8.0503 | 0 | 0 | 0 | 18.604 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.374 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 190 | 465.02368 | 221 | 376.46155 | 55 | 24.15592 | 1.810345 | 1.994053 | 0.203464 | 4,054 | 6.813446 | 32.27877 | 28 | 3.119606 | 0.228275 | 24,076.516 | 146.32848 | 189.88707 | 76.166664 | 17,341 | 26,990.691 | 39.627754 | 14 | 18,036 | 43,050.152 | 231.65715 | 164 | 2,368 | 162 | 59.369759 | 6.500822 | 5.122032 | 982 | 460 | 13.142858 | 2.204082 | 20.836123 | 12.713047 | 11.640877 | 7.151568 | 5.556774 | 3.559783 | 0.595318 | 0.334554 | 0.204226 | 0.108357 | 0.063871 | 0.037081 | 3,354.5 | 239.61565 | 5.644481 | 864 | 1.003662 | 11 | 4.333334 | 3.5 | 2.551111 | 1.486111 | 0.956735 | 0.848958 | 0.666163 | 0.486875 | 0.239465 | 0.289474 | 0.078788 | 0.063636 | 0.04906 | 0.028579 | 0.01876 | 0.016979 | 0.013595 | 0.011065 | 0.006302 | 0.569936 | 20,475 | 82.674561 | 146.32848 | 111.99602 | 0 | 0 | 19.527779 | 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 | 3,380.2292 | 3,452.4373 | 3,379.4863 | 4,291.8779 | 4,444.3286 | 1.588785 | 1.55181 | 1.58902 | 1.269905 | 1.231853 | 17 | 9 | 0.888889 | 1.330164 | 25.630104 | 17.263189 | 18.113144 | 12.751601 | 10.976672 | 8.274233 | 25.380104 | 16.409636 | 16.826912 | 11.936827 | 9.395779 | 7.34869 | 0.725146 | 0.431833 | 0.295209 | 0.180861 | 0.113202 | 0.076549 | 4.432195 | 330.50815 | 28.449245 | 12.530725 | 11.792511 | 10.185419 | 0.607449 | 0.333818 | 0.166283 | 0.096106 | 85.055557 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 38 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.628571 | -1.636364 | 0.181818 | 621.48065 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 619.69971 | 63.84211 | 71.510376 | 96.723503 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 338.50897 | 38.175629 | 12.853045 | 51.570648 | 0 | 0 | 56.657166 | 27.648426 | 154.64345 | 209.60063 | 37.479549 | 0 | 8.188327 | 0 | 24.663788 | 550 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OCC(F)(F)F)nc2)ccc1F)N | BACE_551 | 1 | null | 7.60206 | 463.3338 | 2.8493 | 6 | 1 | 6 | 32 | 0 | 1 | 3 | 111.72 | 107.919 | 95.675003 | 42.472 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 5 | 0 | 0 | 0 | 2 | 5 | 0 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.0149 | 0 | -0.5496 | 0 | 0 | 10.5191 | 0 | 0 | 0 | 0.2627 | 1.866 | 0 | -8.5219 | 0 | 8.3644 | 0 | 0 | 3.873 | 0 | 0 | 0 | 5.1625 | 9.458 | 0 | 0 | 0 | 0 | 0 | 0 | 14.4617 | 12.1395 | 0 | 0 | 0 | 93.904404 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.0149 | 0 | -0.2748 | 0 | 0 | 2.1038 | 0 | 0 | 0 | 0.1313 | 0.3732 | 0 | -2.8406 | 0 | 8.3644 | 0 | 0 | 3.873 | 0 | 0 | 0 | 5.1625 | 4.729 | 0 | 0 | 0 | 0 | 0 | 0 | 14.4617 | 6.0697 | 0 | 0 | 0 | 15.6507 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 716 | 201 | 583 | 54 | 20.860083 | 1.721973 | 1.919141 | 0.218949 | 3,245 | 6.542339 | 30.06311 | 25 | 3.067235 | 0.243706 | 22,729.141 | 129.0891 | 169.31793 | 78.5 | 13,475 | 30,403 | 34.664063 | 13 | 13,528 | 68,094 | 202.8125 | 147 | 1,786 | 152 | 84.456741 | 6.483544 | 5.828739 | 850 | 409 | 12.78125 | 2.121094 | 16.212488 | 8.795608 | 6.807857 | 4.440532 | 2.731776 | 1.501402 | 0.50664 | 0.258694 | 0.13092 | 0.070485 | 0.035478 | 0.017664 | 2,639.3333 | 138.98169 | 5.586374 | 216 | 0.776083 | 11 | 5.777778 | 3 | 2.768889 | 1.409722 | 0.791837 | 0.671875 | 0.493323 | 0.234375 | 0.251811 | 0.323529 | 0.111111 | 0.055556 | 0.056508 | 0.02877 | 0.019313 | 0.02036 | 0.015416 | 0.007102 | 0.010072 | 0.637665 | 16,234 | 74.779861 | 129.0891 | 97.827629 | 0 | 0 | 22.25 | 62 | 92 | 0 | 0 | 248 | 0 | 0 | 0 | 28 | 0 | 0 | 154 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 150 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,509.5774 | 2,516.175 | 2,503.781 | 3,799.5127 | 4,166.5361 | 1.97849 | 1.97408 | 1.981689 | 1.356329 | 1.247623 | 16 | 8 | 1 | 1.533455 | 23.733841 | 14.805281 | 15.505303 | 11.407342 | 8.560807 | 6.354255 | 23.733841 | 14.805281 | 15.505303 | 11.407342 | 8.560807 | 6.354255 | 0.741683 | 0.435449 | 0.298179 | 0.181069 | 0.111179 | 0.074756 | 4.066484 | 288.49005 | 26.255285 | 10.098593 | 8.748859 | 8.285669 | 0.613095 | 0.334372 | 0.159852 | 0.095329 | 107.91666 | 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 | 462.93835 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 462.93835 | 43.354622 | 20.203602 | 96.145233 | 40.074196 | 66.408485 | 10.364537 | 40.736389 | 0 | 25.182302 | 120.46899 | 19.503931 | 30.791382 | 88.92382 | 54.055416 | 0 | 0 | 36.045715 | 40.202946 | 119.48434 | 47.324482 | 8.707971 | 9.75903 | 7.691464 | 0.44787 | 551 |
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1 | BACE_552 | 1 | null | 7.585027 | 593.65912 | 3.6605 | 3 | 4 | 12 | 43 | 0 | 2 | 5 | 102.04 | 110.086 | 157.04021 | 72.811996 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 7 | 0 | 0 | 12 | 2 | 0 | 0 | 2 | 6 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5837 | 0 | 16.7523 | 0 | 0 | 42.028 | 2.1426 | 0 | 0 | 2.5211 | 11.9578 | 4.5789 | -3.8561 | 0 | 0 | 4.6812 | 0 | 5.9615 | 5.5219 | 0 | 0 | 0 | 0 | 3.5288 | 0 | 0 | 0 | 0 | 17.656601 | 34.832802 | 0 | 0 | 0 | 0 | 47.579399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5837 | 0 | 2.3932 | 0 | 0 | 3.5023 | 1.0713 | 0 | 0 | 1.2605 | 1.993 | 2.2894 | -3.8561 | 0 | 0 | 4.6812 | 0 | 5.9615 | 5.5219 | 0 | 0 | 0 | 0 | 3.5288 | 0 | 0 | 0 | 0 | 17.656601 | 17.416401 | 0 | 0 | 0 | 0 | 15.8598 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 228 | 641 | 268 | 594 | 68 | 30.917492 | 1.904059 | 2.052403 | 0.179845 | 6,955 | 7.702104 | 37.965118 | 31 | 3.089139 | 0.206757 | 11,017.327 | 196.56406 | 247.6772 | 95.5 | 29,936 | 51,673 | 53.616009 | 15 | 31,579 | 93,008 | 323.48837 | 220 | 4,450 | 227 | 68.572037 | 6.737709 | 5.676767 | 1,278 | 592 | 13.767442 | 2.120065 | 23.954819 | 14.587259 | 10.997993 | 7.98343 | 5.210195 | 3.543099 | 0.557089 | 0.310367 | 0.164149 | 0.091764 | 0.050098 | 0.027466 | 6,058.1978 | 468.0491 | 6.306206 | 5,220 | 0.931102 | 9.5 | 5.333334 | 2.881944 | 2.475555 | 1.878333 | 1.234331 | 0.637188 | 0.674225 | 0.589691 | 0.344565 | 0.202128 | 0.079602 | 0.042382 | 0.036949 | 0.026455 | 0.017385 | 0.009956 | 0.010875 | 0.008801 | 0.005143 | 0.434532 | 38,335 | 105.06088 | 196.56406 | 129.68816 | 0 | 0 | 24.25 | 37 | 67 | 0 | 0 | 141 | 0 | 0 | 0 | 22 | 0 | 0 | 114 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,808.9048 | 5,816.9678 | 5,805.4346 | 7,353.1655 | 7,801.4053 | 1.442162 | 1.44033 | 1.44267 | 1.149217 | 1.086699 | 17 | 9 | 0.888889 | 1.208508 | 30.561903 | 20.63438 | 19.257339 | 15.652383 | 11.856734 | 9.183405 | 30.561903 | 20.63438 | 19.257339 | 15.652383 | 11.856734 | 8.494574 | 0.710742 | 0.439029 | 0.287423 | 0.179912 | 0.114007 | 0.071383 | 5.050864 | 444.59143 | 34.166111 | 15.609283 | 14.419142 | 12.402523 | 0.587348 | 0.340778 | 0.178443 | 0.102744 | 110.08334 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 47 | 26 | 28 | 5 | 3 | 0.6 | 1.666667 | 53 | -25 | 0.604651 | -1.923077 | 0.115385 | 705.83643 | 17.305408 | 0 | 0 | 0 | 0 | 0 | 0 | 688.53101 | 56.940247 | 102.43847 | 121.00743 | 26.446373 | 66.30806 | 4.684363 | 0 | 0 | 0 | 328.01147 | 24.192556 | 35.876671 | 7.226261 | 54.055416 | 0 | 78.945702 | 43.810513 | 187.20128 | 190.87756 | 23.654478 | 10.035862 | 23.859961 | 0 | 26.100143 | 552 |
S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C | BACE_553 | 1 | null | 7.585027 | 649.76721 | 0.0059 | 3 | 3 | 11 | 45 | 0 | 6 | 5 | 119.38 | 116.668 | 165.9192 | 71.850998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | 2 | 0 | 8 | 0 | 2 | 9 | 4 | 0 | 0 | 3 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 9.2457 | 0 | 21.195601 | 0 | 8.4902 | 31.384001 | 5.4683 | 0 | 0 | 6.6718 | 5.3684 | 0 | -3.8422 | 0 | 0 | 4.7552 | 0 | 6.2128 | 0 | 0 | 3 | 0 | 0 | 8.6933 | 0 | 0 | 0 | 0 | 18.023199 | 55.451199 | 0 | 0 | 0 | 0 | 48.127602 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5467 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6229 | 0 | 2.6495 | 0 | 4.2451 | 3.4871 | 1.3671 | 0 | 0 | 2.2239 | 1.7895 | 0 | -3.8422 | 0 | 0 | 4.7552 | 0 | 6.2128 | 0 | 0 | 3 | 0 | 0 | 4.3466 | 0 | 0 | 0 | 0 | 18.023199 | 18.4837 | 0 | 0 | 0 | 0 | 16.0425 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.5467 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 242 | 652.02368 | 286 | 524.9231 | 81 | 31.61064 | 1.849315 | 2.01871 | 0.177862 | 7,692 | 7.769697 | 39.19804 | 34 | 3.061314 | 0.199643 | 106,114.95 | 213.68005 | 261.6973 | 99.666664 | 32,918 | 55,123 | 55.01926 | 17 | 34,544 | 95,727.305 | 341.86667 | 236 | 4,764 | 245 | 81.517654 | 6.878363 | 5.687907 | 1,345 | 626 | 13.911111 | 2.147161 | 25.801844 | 15.952738 | 12.779515 | 9.801106 | 7.082013 | 4.828472 | 0.573374 | 0.325566 | 0.177493 | 0.105388 | 0.059513 | 0.034003 | 6,484.4331 | 479.63492 | 6.310792 | 8,316 | 0.976698 | 11.5 | 6.222222 | 3.5625 | 3.545 | 2.375 | 1.494785 | 0.749185 | 0.721332 | 0.675 | 0.453935 | 0.234694 | 0.08642 | 0.043981 | 0.046039 | 0.030844 | 0.020477 | 0.011017 | 0.01145 | 0.009507 | 0.006218 | 0.494429 | 42,910 | 113.10992 | 213.68005 | 143.48376 | 0 | 0 | 25.777779 | 58 | 115 | 25 | 0 | 186 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,456.6846 | 6,579.5488 | 6,453.1118 | 8,478.2021 | 8,909.957 | 1.472295 | 1.4464 | 1.472765 | 1.133903 | 1.081147 | 17 | 9 | 0.888889 | 1.244278 | 32.604797 | 22.189474 | 22.021767 | 17.79735 | 13.835739 | 10.600855 | 32.354797 | 21.368361 | 20.674805 | 16.679646 | 13.063862 | 9.797348 | 0.718995 | 0.436089 | 0.28715 | 0.179351 | 0.10978 | 0.068995 | 5.04912 | 483.55743 | 36.600254 | 15.904601 | 12.005096 | 12.935832 | 0.596984 | 0.344503 | 0.173534 | 0.102442 | 116.22222 | 0 | 0 | 0 | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 49 | 26 | 31 | 5 | 0 | 0 | 0 | 62 | -31 | 0.577778 | -2.384615 | 0 | 776.13965 | -1.718616 | 0 | 0 | 0 | 0 | 0 | 0 | 777.85828 | 75.179535 | 116.53617 | 114.6451 | 3.071095 | 61.994183 | 0 | 0 | 0 | 0 | 404.71356 | 14.919882 | 25.422295 | 0 | 87.488686 | 0 | 96.411583 | 21.851948 | 164.47711 | 268.12814 | 42.898033 | 0.230159 | 15.87979 | 0 | 38.432037 | 553 |
S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]CCC(F)(F)F)C | BACE_554 | 1 | null | 7.585027 | 557.64862 | 0.6337 | 3 | 4 | 12 | 38 | 0 | 3 | 3 | 123.73 | 104.835 | 138.72459 | 61.617001 | 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 | 1 | 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 | 2 | 0 | 8 | 0 | 0 | 7 | 2 | 0 | 0 | 1 | 5 | 0 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.5224 | 0 | 16.5942 | 0 | 0 | 26.0821 | 1.9302 | 0 | 0 | 1.09 | 11.685 | 0 | -3.4259 | 0 | 0 | 4.3512 | 0 | 11.9944 | 0 | 0 | 0 | 0 | 0 | 3.2184 | 0 | 0 | 0 | 0 | 17.309799 | 52.241501 | 0 | 0 | 0 | 0 | 48.814499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2612 | 0 | 2.0743 | 0 | 0 | 3.726 | 0.9651 | 0 | 0 | 1.09 | 2.337 | 0 | -3.4259 | 0 | 0 | 4.3512 | 0 | 5.9972 | 0 | 0 | 0 | 0 | 0 | 3.2184 | 0 | 0 | 0 | 0 | 17.309799 | 17.413799 | 0 | 0 | 0 | 0 | 16.2715 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.698 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 194 | 573.02368 | 222 | 429.92307 | 62 | 25.136749 | 1.767442 | 1.937684 | 0.199455 | 4,861 | 6.914651 | 34.203609 | 24 | 2.911004 | 0.209435 | 78,619.68 | 164.69359 | 209.89742 | 85.166664 | 19,973 | 35,280.77 | 43.797783 | 13 | 19,999 | 61,725.23 | 255.8421 | 177 | 2,996 | 186 | 74.934647 | 6.439563 | 5.530164 | 954 | 463 | 12.184211 | 1.878116 | 21.89053 | 13.285375 | 10.230032 | 7.232792 | 4.975285 | 3.323961 | 0.576067 | 0.332134 | 0.179474 | 0.106365 | 0.05923 | 0.033918 | 4,247.1177 | 189.22095 | 5.207691 | 246 | 0.996403 | 10 | 4.888889 | 2.9375 | 2.695555 | 1.725833 | 1.241633 | 0.768282 | 0.54421 | 0.59375 | 0.441386 | 0.25 | 0.08577 | 0.047379 | 0.044926 | 0.028292 | 0.020355 | 0.012805 | 0.010268 | 0.010995 | 0.007744 | 0.51079 | 24,108 | 89.871849 | 164.69359 | 122.0309 | 0 | 0 | 23.027779 | 36 | 92 | 22 | 0 | 114 | 0 | 0 | 0 | 41 | 17 | 0 | 141 | 0 | 0 | 0 | 0 | 0 | 42 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,012.9539 | 4,114.2251 | 4,009.7166 | 5,361.3706 | 5,627.0063 | 2.036804 | 1.988435 | 2.037816 | 1.549344 | 1.481438 | 15 | 8 | 0.875 | 1.683028 | 28.174074 | 18.729948 | 18.620924 | 13.843786 | 10.543882 | 7.924134 | 27.924074 | 17.908834 | 17.273962 | 12.709862 | 9.765625 | 7.233241 | 0.734844 | 0.447721 | 0.303052 | 0.18691 | 0.116257 | 0.073809 | 4.502106 | 362.69431 | 32.833248 | 14.986249 | 11.998753 | 12.948611 | 0.586873 | 0.318943 | 0.160184 | 0.092412 | 104.38889 | 0 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 38 | 40 | 17 | 19 | 3 | 1 | 0.333333 | 3 | 37 | -18 | 0.447368 | -2.117647 | 0.058824 | 678.91144 | 37.228867 | 0 | 0 | 0 | 0 | 0 | 0 | 641.68256 | 67.581093 | 76.928642 | 119.12807 | 35.447933 | 61.705475 | 0 | 0 | 0 | 0 | 318.12021 | 18.41943 | 24.717337 | 6.779002 | 87.23098 | 0 | 53.205711 | 41.691887 | 232.84041 | 144.01752 | 27.744167 | 0 | 15.87979 | 0 | 26.385181 | 554 |
S(=O)(=O)(N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cc(ccc2)C(F)(F)F)c1C)c1ccccc1)C | BACE_555 | 1 | null | 7.585027 | 626.70892 | 5.1757 | 3 | 3 | 13 | 44 | 0 | 3 | 4 | 111.7 | 118.169 | 163.21159 | 77.712997 | 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 | 1 | 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 | 2 | 0 | 3 | 0 | 0 | 17 | 2 | 0 | 0 | 1 | 7 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4643 | 0 | 6.9552 | 0 | 0 | 58.005901 | 2.0013 | 0 | 0 | 1.0575 | 12.6704 | 0 | -3.8812 | 0 | 0 | 4.6329 | 0 | 5.8726 | 0 | 0 | 0 | 0 | 0 | 2.8963 | 0 | 0 | 0 | 0 | 17.594999 | 51.724602 | 0 | 0 | 0 | 0 | 47.494202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.0127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7322 | 0 | 2.3184 | 0 | 0 | 3.4121 | 1.0006 | 0 | 0 | 1.0575 | 1.8101 | 0 | -3.8812 | 0 | 0 | 4.6329 | 0 | 5.8726 | 0 | 0 | 0 | 0 | 0 | 2.8963 | 0 | 0 | 0 | 0 | 17.594999 | 17.241501 | 0 | 0 | 0 | 0 | 15.8314 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.0127 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 228 | 659.02368 | 263 | 538.76923 | 70 | 30.106562 | 1.82069 | 1.982265 | 0.182251 | 7,498 | 7.926004 | 38.76762 | 29 | 3.251808 | 0.208757 | 103,805.55 | 201.62117 | 255.7204 | 96.666664 | 31,525 | 55,346.461 | 57.528927 | 15 | 32,543 | 99,332.617 | 340.81818 | 234 | 4,700 | 236 | 79.033279 | 6.660485 | 5.697212 | 1,374 | 653 | 14.840909 | 2.257232 | 24.628498 | 14.676028 | 11.246571 | 7.604818 | 5.407034 | 3.079891 | 0.559739 | 0.312256 | 0.167859 | 0.092742 | 0.051991 | 0.029056 | 6,691.1665 | 383.33936 | 6.695536 | 1,296 | 0.936768 | 10.5 | 5.333334 | 4.0625 | 2.995555 | 1.881944 | 1.442449 | 0.661458 | 0.662384 | 0.565 | 0.429752 | 0.223404 | 0.079602 | 0.058036 | 0.041035 | 0.024441 | 0.020606 | 0.010022 | 0.01104 | 0.008828 | 0.006612 | 0.477014 | 42,749 | 106.56541 | 201.62117 | 139.78224 | 0 | 0 | 25.277779 | 18 | 67 | 17 | 0 | 93 | 0 | 0 | 0 | 41 | 17 | 0 | 165 | 0 | 0 | 0 | 0 | 0 | 48 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,093.6416 | 6,220.3018 | 6,090.0825 | 7,987.709 | 8,376.8232 | 1.683531 | 1.652569 | 1.684106 | 1.296849 | 1.237791 | 19 | 10 | 0.9 | 1.379002 | 32.157204 | 21.735712 | 21.473879 | 15.619859 | 13.177765 | 8.796331 | 31.907202 | 20.841373 | 20.124201 | 14.89497 | 12.302207 | 8.069593 | 0.725164 | 0.443433 | 0.300361 | 0.181646 | 0.11829 | 0.076128 | 5.025381 | 447.03073 | 37.147343 | 17.121973 | 14.967864 | 14.455359 | 0.589908 | 0.32954 | 0.174279 | 0.097072 | 117.72222 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 47 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.545455 | -1.666667 | 0.166667 | 724.13757 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 722.35663 | 45.809414 | 162.72861 | 102.3132 | 0 | 66.120422 | 9.368727 | 0 | 0 | 0 | 337.79721 | 18.41943 | 17.938335 | 6.779002 | 87.850845 | -0.87756 | 102.95997 | 62.377506 | 113.59451 | 249.23097 | 23.654478 | 0.230159 | 15.87979 | 0 | 26.100143 | 555 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | BACE_556 | 1 | null | 7.585027 | 650.73529 | 3.7111 | 6 | 3 | 13 | 47 | 3 | 3 | 5 | 122.53 | 114.669 | 171.0526 | 78.429001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | 9 | 0 | 0 | 11 | 3 | 0 | 0 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 2 | 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 | 8.3036 | 0 | 23.7027 | 0 | 0 | 36.299599 | 3.5093 | 0 | 0 | 2.1226 | 9.0142 | 3.3662 | 0 | 0 | 0 | 4.8846 | 0 | 5.7605 | 0 | 0 | 0 | 0 | 6.4166 | 4.085 | 0 | 3.0791 | 0 | 0 | 17.726601 | 36.755501 | 17.418301 | 0 | 0 | 0 | 35.420799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1518 | 0 | 2.6336 | 0 | 0 | 3.3 | 1.1698 | 0 | 0 | 1.0613 | 1.5024 | 1.6831 | 0 | 0 | 0 | 4.8846 | 0 | 5.7605 | 0 | 0 | 0 | 0 | 6.4166 | 4.085 | 0 | 3.0791 | 0 | 0 | 17.726601 | 18.3778 | 8.7092 | 0 | 0 | 0 | 17.7104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 242 | 691 | 283 | 639 | 75 | 33.807865 | 1.918367 | 2.053029 | 0.171985 | 8,799 | 8.139686 | 40.723705 | 30 | 3.359727 | 0.199473 | 11,812.532 | 222.17386 | 277.45712 | 104.5 | 37,436 | 62,294 | 66.154823 | 15 | 39,154 | 107,456 | 374.42554 | 256 | 5,566 | 296 | 74.087959 | 6.900839 | 2.419753 | 1,601 | 750 | 15.957447 | 2.17474 | 26.701992 | 16.002533 | 11.78154 | 8.482404 | 5.971128 | 3.56752 | 0.568127 | 0.313775 | 0.168308 | 0.0922 | 0.050603 | 0.027027 | 7,704.9424 | 546.62433 | 6.189241 | 6,264 | 0.941325 | 9 | 4.666667 | 4.076389 | 2.735 | 1.684444 | 1.437778 | 0.910679 | 0.782596 | 0.51814 | 0.5222 | 0.176471 | 0.066667 | 0.054352 | 0.035987 | 0.022164 | 0.01775 | 0.011106 | 0.009782 | 0.006729 | 0.006963 | 0.401007 | 50,896 | 115.28717 | 222.17386 | 144.61029 | 0 | 0 | 26.75 | 54 | 170 | 0 | 0 | 94 | 0 | 0 | 0 | 98 | 0 | 0 | 110 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7,296.6431 | 7,307.9009 | 7,295.103 | 9,965.5273 | 10,683.432 | 1.493807 | 1.491585 | 1.49396 | 1.108009 | 1.036192 | 21 | 11 | 0.909091 | 1.240602 | 33.337925 | 22.765591 | 20.092651 | 16.629107 | 13.87752 | 9.61493 | 33.337925 | 22.765591 | 20.092651 | 16.629107 | 13.87752 | 9.377931 | 0.709318 | 0.446384 | 0.287038 | 0.180751 | 0.117606 | 0.073842 | 5.333633 | 499.0181 | 38.121185 | 18.926132 | 15.756745 | 15.350779 | 0.571758 | 0.335646 | 0.188039 | 0.105156 | 114.66666 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 47 | 51 | 27 | 28 | 5 | 4 | 0.8 | 1.25 | 52 | -24 | 0.574468 | -1.777778 | 0.148148 | 808.01434 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 806.2334 | 84.036263 | 93.858475 | 134.06654 | 32.300713 | 9.047772 | 16.425537 | 0 | 0 | 35.550434 | 402.72861 | 38.175629 | 35.318058 | 52.476162 | 0 | 0 | 21.609356 | 77.49501 | 226.5903 | 264.13303 | 41.654949 | 0 | 15.87979 | 0 | 34.682064 | 556 |
O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C | BACE_557 | 1 | null | 7.585027 | 422.52151 | 4.9579 | 4 | 0 | 4 | 32 | 0 | 1 | 4 | 72.860001 | 67.419998 | 121.8228 | 58.398998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 2 | 2 | 8 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 20.2836 | 0 | 0 | 0 | 0 | 32.382099 | 0 | 0 | 8.7028 | 3.6937 | 18.285101 | 0 | 0.067 | 0 | 9.7151 | 0 | 0 | 0 | 0 | 0 | 0 | 13.9586 | 5.9571 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.2873 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.0567 | 0 | 0 | 0 | 0 | 3.598 | 0 | 0 | 4.3514 | 1.8469 | 2.2856 | 0 | 0.067 | 0 | 9.7151 | 0 | 0 | 0 | 0 | 0 | 0 | 6.9793 | 5.9571 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.2873 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 414 | 208 | 458 | 57 | 22.769625 | 1.873171 | 2.037148 | 0.209567 | 2,806 | 5.657258 | 29.210318 | 25 | 2.867537 | 0.204416 | 1,948.2197 | 135.54076 | 164.63379 | 67 | 11,942 | 18,838 | 30.796875 | 12 | 12,216 | 30,012 | 175.375 | 118 | 1,836 | 156 | 21.960176 | 2.232373 | 2.194215 | 772 | 363 | 11.34375 | 1.552734 | 19.023392 | 10.442641 | 7.927857 | 5.655469 | 4.104682 | 2.37376 | 0.594481 | 0.298361 | 0.155448 | 0.079654 | 0.044616 | 0.02158 | 2,186.6333 | 170.19908 | 3.863742 | 1,080 | 0.895083 | 8 | 4.888889 | 3.013889 | 2.286667 | 1.653333 | 1.142177 | 0.686685 | 0.492087 | 0.301883 | 0.214062 | 0.228571 | 0.095861 | 0.052875 | 0.040117 | 0.029006 | 0.021151 | 0.014014 | 0.012302 | 0.009148 | 0.008562 | 0.503046 | 11,683 | 78.127487 | 135.54076 | 94.906097 | 0 | 0 | 16 | 30 | 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,161.3452 | 2,162.2371 | 2,161.5234 | 2,440.1863 | 2,508.9675 | 1.966935 | 1.966137 | 1.966785 | 1.763924 | 1.720529 | 15 | 8 | 0.875 | 1.518361 | 22.880104 | 15.373378 | 13.995973 | 12.149082 | 10.138723 | 7.160808 | 22.880104 | 15.373378 | 13.995973 | 12.149082 | 10.138723 | 6.905066 | 0.715003 | 0.439239 | 0.274431 | 0.171114 | 0.110204 | 0.065763 | 4.03153 | 310.65338 | 25.103674 | 10.726644 | 8.033241 | 8.414943 | 0.584784 | 0.360971 | 0.201389 | 0.111726 | 67.416664 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 35 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.71875 | -1.652174 | 0.173913 | 524.21564 | 28.375778 | 0 | 0 | 0 | 0 | 0 | 0 | 495.83987 | 64.750511 | 65.073265 | 58.089195 | 27.786337 | 35.378666 | 5.065188 | 0 | 28.375778 | 0 | 239.69672 | 9.751966 | 22.294813 | 19.413637 | 0 | 14.038015 | 25.739992 | 80.772652 | 174.74292 | 154.14796 | 27.123116 | 0 | -3.80942 | 0 | 0 | 557 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | BACE_558 | 1 | null | 7.585027 | 398.76691 | 3.1315 | 4 | 1 | 3 | 27 | 0 | 1 | 3 | 89.599998 | 80.779999 | 90.409897 | 41.660999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 3.09 | 0 | 0.1642 | 0 | 0 | 14.5326 | 0 | 0 | 0 | 0.6203 | 3.4443 | 0 | -4.1487 | 0 | 8.3803 | 0 | 0 | 4.0422 | 0 | 0 | 0 | 5.2113 | 4.9691 | 0 | 0 | 0 | 0 | 0 | 0 | 14.3839 | 6.3638 | 0 | 0 | 0 | 52.1576 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.7248 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.09 | 0 | 0.1642 | 0 | 0 | 2.4221 | 0 | 0 | 0 | 0.3102 | 0.6889 | 0 | -2.0743 | 0 | 8.3803 | 0 | 0 | 4.0422 | 0 | 0 | 0 | 5.2113 | 4.9691 | 0 | 0 | 0 | 0 | 0 | 0 | 14.3839 | 6.3638 | 0 | 0 | 0 | 17.3859 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.7248 | 0 | 0 | 0 | 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 | 497.60495 | 174 | 444.11111 | 48 | 18.087494 | 1.76087 | 1.954056 | 0.235131 | 1,850 | 5.270655 | 25.576826 | 22 | 2.731584 | 0.228649 | 2,348.8789 | 104.31857 | 132.33348 | 62.833332 | 7,831 | 15,088.223 | 22.035666 | 11 | 7,899 | 28,711.223 | 137.03703 | 98 | 1,054 | 113 | 60.019466 | 6.425029 | 4.766789 | 586 | 279 | 10.333333 | 1.506173 | 13.97134 | 7.711493 | 6.025785 | 4.156055 | 2.578154 | 1.37349 | 0.517457 | 0.265914 | 0.13695 | 0.072913 | 0.036831 | 0.018313 | 1,487.6666 | 92.337189 | 4.273393 | 216 | 0.797741 | 8.5 | 5.333334 | 2.875 | 2.408889 | 1.097222 | 0.648163 | 0.526042 | 0.369866 | 0.214375 | 0.177431 | 0.293103 | 0.121212 | 0.059896 | 0.057354 | 0.027431 | 0.019641 | 0.019483 | 0.014226 | 0.008932 | 0.009857 | 0.621279 | 7,366 | 62.932594 | 104.31857 | 84.283974 | 0 | 0 | 16.666666 | 35 | 42 | 0 | 0 | 69 | 33 | 0 | 0 | 9 | 0 | 0 | 35 | 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,432.236 | 1,446.567 | 1,429.4172 | 1,948.0211 | 2,095.3743 | 2.116081 | 2.101027 | 2.11918 | 1.597594 | 1.494849 | 13 | 7 | 0.857143 | 1.649022 | 20.319626 | 12.909504 | 13.053363 | 10.562533 | 7.899293 | 5.770357 | 19.819626 | 12.62083 | 12.645114 | 10.273859 | 7.732626 | 5.556281 | 0.73406 | 0.435201 | 0.287389 | 0.180243 | 0.110466 | 0.074084 | 3.631913 | 235.26813 | 21.975643 | 8.565365 | 6.646118 | 6.971459 | 0.609965 | 0.357564 | 0.174592 | 0.101627 | 80.777779 | 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 | 397.63287 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 397.63287 | 36.517349 | 37.363598 | 75.941307 | 19.400335 | 12.353073 | 12.281507 | 40.736389 | 0 | 17.775217 | 145.2641 | 9.751966 | 30.791382 | 79.482048 | 0 | 0 | 26.907076 | 53.205711 | 51.12484 | 88.404793 | 47.324482 | -5.536391 | 9.75903 | 7.691464 | -1.273525 | 558 |
Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1 | BACE_559 | 1 | null | 7.585027 | 433.21191 | 3.7959 | 4 | 1 | 3 | 28 | 0 | 1 | 3 | 89.599998 | 84.557999 | 95.214699 | 43.631001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 1 | 0 | 0 | 5 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 3.053 | 0 | 0.1335 | 0 | 0 | 11.303 | 0 | 0 | 0 | 0.3698 | 3.1542 | 0 | -4.2312 | 0 | 8.3545 | 0 | 0 | 3.8985 | 0 | 0 | 0 | 5.1743 | 4.7492 | 0 | 0 | 0 | 0 | 0 | 0 | 14.2403 | 6.338 | 0 | 0 | 0 | 52.059299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 13.3849 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.053 | 0 | 0.1335 | 0 | 0 | 2.2606 | 0 | 0 | 0 | 0.1849 | 0.5257 | 0 | -2.1156 | 0 | 8.3545 | 0 | 0 | 3.8985 | 0 | 0 | 0 | 5.1743 | 4.7492 | 0 | 0 | 0 | 0 | 0 | 0 | 14.2403 | 6.338 | 0 | 0 | 0 | 17.3531 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.6925 | 0 | 0 | 0 | 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 | 505.20987 | 182 | 454.22223 | 51 | 18.492958 | 1.731959 | 1.935688 | 0.23254 | 2,025 | 5.357143 | 26.298115 | 23 | 2.708394 | 0.223471 | 4,599.4297 | 110.41387 | 138.79132 | 65.166664 | 8,528 | 16,115.556 | 22.382652 | 12 | 8,572 | 29,905.754 | 144.64285 | 105 | 1,110 | 110 | 64.125648 | 6.460502 | 4.791285 | 607 | 290 | 10.357142 | 1.47449 | 14.271955 | 7.817142 | 6.148094 | 4.218916 | 2.64484 | 1.386153 | 0.509713 | 0.260571 | 0.133654 | 0.070315 | 0.035265 | 0.017771 | 1,640 | 98.279373 | 4.404538 | 216 | 0.781714 | 9 | 5.555556 | 3.4375 | 2.52 | 1.208333 | 0.68898 | 0.541667 | 0.464349 | 0.274375 | 0.210591 | 0.3 | 0.120773 | 0.067402 | 0.054783 | 0.029472 | 0.019685 | 0.018678 | 0.016584 | 0.009799 | 0.009572 | 0.637175 | 8,148 | 65.980072 | 110.41387 | 89.9235 | 0 | 0 | 17.083334 | 35 | 42 | 0 | 0 | 69 | 60 | 0 | 0 | 9 | 0 | 0 | 35 | 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 64 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 1,565.3148 | 1,592.1224 | 1,562.0261 | 2,148.9939 | 2,305.918 | 2.142307 | 2.115973 | 2.145624 | 1.602955 | 1.501917 | 13 | 7 | 0.857143 | 1.668929 | 21.689871 | 13.608863 | 13.963564 | 11.23148 | 9.17117 | 6.022579 | 20.689871 | 13.031513 | 13.184525 | 10.637364 | 8.394235 | 5.692636 | 0.738924 | 0.434384 | 0.28662 | 0.177289 | 0.111923 | 0.072983 | 3.66498 | 249.04533 | 23.399492 | 9.076382 | 6.872666 | 7.585097 | 0.612713 | 0.362244 | 0.182343 | 0.099464 | 84.555557 | 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 | 407.11478 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 407.11478 | 36.517349 | 28.7836 | 75.941307 | 19.400335 | 12.353073 | 14.198477 | 40.736389 | 0 | 17.775217 | 161.40901 | 9.751966 | 30.791382 | 79.482048 | 0 | 0 | 53.814152 | 44.625713 | 51.12484 | 79.559608 | 47.324482 | -5.536391 | 9.75903 | 7.691464 | -1.273525 | 559 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | BACE_560 | 1 | null | 7.58336 | 573.70239 | 2.9771 | 7 | 3 | 10 | 42 | 0 | 3 | 6 | 119.41 | 89.834999 | 155.93649 | 71.636002 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 0 | 0 | 9 | 3 | 0 | 0 | 1 | 7 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 15.7499 | 0 | 22.5152 | 0 | 0 | 32.913799 | 4.7465 | 0 | 0 | 1.1498 | 16.735399 | 0 | 3.5563 | 0 | 0 | 5.5089 | 0 | 5.9505 | 0 | 0 | 0 | 0 | 13.3325 | 0 | 0 | 0 | 0 | 0 | 18.330999 | 17.379801 | 25.1786 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.25 | 0 | 2.8144 | 0 | 0 | 3.6571 | 1.5822 | 0 | 0 | 1.1498 | 2.3908 | 0 | 1.7782 | 0 | 0 | 5.5089 | 0 | 5.9505 | 0 | 0 | 0 | 0 | 6.6663 | 0 | 0 | 0 | 0 | 0 | 18.330999 | 17.379801 | 8.392901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 232 | 547 | 273 | 557 | 65 | 31.492857 | 1.984252 | 2.11664 | 0.178194 | 6,335 | 7.357724 | 37.086819 | 35 | 2.971728 | 0.200487 | 1,485.1293 | 192.32527 | 239.01289 | 91 | 28,042 | 42,737 | 48.26984 | 15 | 30,384 | 69,556 | 301.66666 | 208 | 3,934 | 190 | 46.51165 | 6.147741 | 2.147781 | 1,206 | 546 | 13 | 1.666667 | 24.637041 | 14.95078 | 13.176773 | 7.968324 | 6.213321 | 4.095717 | 0.586596 | 0.318102 | 0.190968 | 0.093745 | 0.054985 | 0.030795 | 5,340.3306 | 521.73499 | 5.660165 | 24,360 | 0.954305 | 11 | 4.444445 | 3.319444 | 2.630556 | 1.413333 | 1.364853 | 0.868056 | 0.716813 | 0.594066 | 0.449548 | 0.234043 | 0.066335 | 0.051068 | 0.041102 | 0.021744 | 0.020998 | 0.012226 | 0.010389 | 0.00861 | 0.006422 | 0.466514 | 32,965 | 103.80466 | 192.32527 | 126.52358 | 0 | 0 | 22 | 40 | 144 | 0 | 0 | 0 | 0 | 0 | 0 | 81 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,499.3511 | 5,503.6963 | 5,500.1411 | 6,722.0669 | 7,033.9282 | 1.26826 | 1.267225 | 1.268076 | 1.038712 | 0.992861 | 16 | 8 | 1 | 1.105849 | 29.321415 | 20.162348 | 19.681311 | 14.898543 | 12.643404 | 9.539968 | 29.321415 | 20.162348 | 19.681311 | 14.898543 | 12.180017 | 9.153885 | 0.698129 | 0.428986 | 0.285236 | 0.175277 | 0.111743 | 0.071515 | 5.070939 | 442.70322 | 31.961069 | 14.6135 | 14.769231 | 11.120549 | 0.594756 | 0.329401 | 0.178464 | 0.102132 | 89.833336 | 0 | 1 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 47 | 28 | 32 | 6 | 2 | 0.333333 | 3 | 62 | -30 | 0.666667 | -2.142857 | 0.071429 | 720.09979 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 718.31885 | 83.195656 | 55.979671 | 119.68778 | 62.021584 | 10.296313 | 10.130377 | 0 | 0 | 7.407086 | 371.38132 | 47.675323 | 27.380104 | 16.22077 | 0 | 0 | 39.497169 | 62.605869 | 278.88379 | 151.77498 | 38.885937 | 16.632275 | 15.87979 | 0 | 24.663788 | 560 |
S(=O)(=O)(N(c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)c1ccccc1)C | BACE_561 | 1 | null | 7.568636 | 707.8064 | 4.6049 | 6 | 3 | 17 | 50 | 1 | 3 | 4 | 142.52 | 128.42 | 187.23109 | 86.869003 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 | 1 | 4 | 0 | 1 | 15 | 2 | 0 | 0 | 2 | 9 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 2 | 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 | 11.1072 | 6 | 8.6084 | 0 | 3.3991 | 50.186401 | 1.6313 | 0 | 0 | 2.7981 | 14.2177 | 0 | 0 | 0 | 0 | 4.8578 | 0 | 5.7727 | 0 | 0 | 0 | 6.3279 | 0 | 2.8382 | 0 | 0 | 0 | 0 | 17.830999 | 52.932899 | 15.9388 | 0 | 0 | 0 | 35.605301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.1421 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7024 | 6 | 2.1521 | 0 | 3.3991 | 3.3458 | 0.8157 | 0 | 0 | 1.399 | 1.5797 | 0 | 0 | 0 | 0 | 4.8578 | 0 | 5.7727 | 0 | 0 | 0 | 6.3279 | 0 | 2.8382 | 0 | 0 | 0 | 0 | 17.830999 | 17.6443 | 7.9694 | 0 | 0 | 0 | 17.802601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.1421 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 252 | 739.02368 | 288 | 624.76923 | 77 | 34.095547 | 1.823708 | 1.977653 | 0.171258 | 10,119 | 8.260408 | 42.549015 | 29 | 3.277082 | 0.188206 | 487,166.91 | 242.36397 | 299.0795 | 109.66666 | 41,990 | 72,043.461 | 70.32 | 16 | 42,897 | 125,663.54 | 404.76001 | 273 | 6,588 | 328 | 85.435562 | 7.007891 | 5.729547 | 1,615 | 775 | 15.5 | 2.06 | 28.351107 | 16.420172 | 12.272062 | 8.02683 | 5.668969 | 3.220349 | 0.567022 | 0.309815 | 0.16811 | 0.090189 | 0.049295 | 0.027062 | 9,047.667 | 457.91806 | 5.891587 | 1,296 | 0.929444 | 12 | 4.888889 | 4.3125 | 2.88 | 2.243056 | 1.970612 | 0.980903 | 0.995717 | 0.743125 | 0.603612 | 0.226415 | 0.066971 | 0.056006 | 0.035122 | 0.026082 | 0.021655 | 0.010547 | 0.011315 | 0.008166 | 0.006561 | 0.46228 | 58,214 | 122.36485 | 242.36397 | 160.0101 | 0 | 0 | 28.777779 | 39 | 164 | 23 | 0 | 74 | 0 | 0 | 0 | 141 | 39 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8,086.7573 | 8,232.457 | 8,084.8408 | 11,017.817 | 11,655.02 | 1.851885 | 1.820766 | 1.852125 | 1.381458 | 1.309621 | 20 | 10 | 1 | 1.489233 | 36.510574 | 24.7651 | 23.307325 | 17.222357 | 14.745183 | 9.584083 | 36.260574 | 23.870762 | 21.957647 | 16.486654 | 13.886702 | 8.983637 | 0.725211 | 0.450392 | 0.30079 | 0.185243 | 0.120754 | 0.075493 | 5.392264 | 533.88373 | 43.114819 | 21.466562 | 18.522804 | 18.510538 | 0.576143 | 0.320895 | 0.172426 | 0.09435 | 127.97222 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50 | 53 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.48 | -1.666667 | 0.166667 | 847.42267 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 845.64172 | 79.866325 | 154.44591 | 119.10977 | 9.751966 | 20.993759 | 25.794264 | 0 | 0 | 35.550434 | 401.91022 | 28.171394 | 17.938335 | 54.112717 | 33.795429 | 10.986153 | 51.777279 | 108.86228 | 158.75002 | 307.24048 | 35.014828 | 0.230159 | 15.87979 | 0 | 24.663788 | 561 |
S(c1cc(cc(c1)C(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)N(CCC)CCC)c1ccc(OC)cc1 | BACE_562 | 1 | null | 7.568636 | 706.86139 | 6.072 | 5 | 3 | 18 | 50 | 0 | 2 | 4 | 130.00999 | 120.503 | 193.1339 | 89.335999 | 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 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 0 | 4 | 0 | 7 | 0 | 0 | 14 | 2 | 0 | 0 | 2 | 10 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 2 | 0 | 0 | 0 | 2 | 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 | 0 | 17.1541 | 0 | 18.632601 | 0 | 0 | 48.571899 | 1.854 | 0 | 0 | 2.5415 | 17.7323 | 0 | 0 | 0 | 0 | 4.9379 | 0 | 5.9191 | 0 | 0 | 0 | 0 | 0 | 4.2802 | 0 | 0 | 0 | 0 | 17.954901 | 37.533501 | 15.9113 | 0 | 0 | 0 | 35.829201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.7925 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2885 | 0 | 2.6618 | 0 | 0 | 3.4694 | 0.927 | 0 | 0 | 1.2707 | 1.7732 | 0 | 0 | 0 | 0 | 4.9379 | 0 | 5.9191 | 0 | 0 | 0 | 0 | 0 | 4.2802 | 0 | 0 | 0 | 0 | 17.954901 | 18.7668 | 7.9557 | 0 | 0 | 0 | 17.9146 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.7925 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 248 | 685.44446 | 283 | 621.33331 | 76 | 34.501011 | 1.851852 | 1.993756 | 0.170249 | 10,451 | 8.531428 | 42.78191 | 27 | 3.338689 | 0.194592 | 164,345.02 | 237.88863 | 300.65753 | 109.5 | 43,373 | 70,891 | 74.838402 | 15 | 44,345 | 117,434 | 418.04001 | 281 | 6,852 | 328 | 70.916054 | 6.988555 | 2.418106 | 1,682 | 807 | 16.139999 | 2.1456 | 28.956299 | 16.766624 | 12.025011 | 8.066321 | 5.631878 | 3.198417 | 0.579126 | 0.316351 | 0.169366 | 0.091663 | 0.051199 | 0.028056 | 9,251 | 468.20911 | 5.973618 | 1,296 | 0.949054 | 11.5 | 4.444445 | 3.625 | 2.711111 | 1.736111 | 1.505306 | 1.010417 | 0.974301 | 0.623125 | 0.611672 | 0.216981 | 0.062598 | 0.047697 | 0.035673 | 0.021976 | 0.018136 | 0.011482 | 0.010826 | 0.006924 | 0.006722 | 0.432292 | 62,048 | 120.12641 | 237.88863 | 155.9352 | 0 | 0 | 28.194445 | 20 | 110 | 19 | 0 | 52 | 0 | 0 | 0 | 106 | 37 | 0 | 112 | 0 | 0 | 0 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8,334.042 | 8,733.625 | 8,331.667 | 10,869.473 | 11,231.525 | 1.807542 | 1.721552 | 1.807882 | 1.400924 | 1.361775 | 21 | 11 | 0.909091 | 1.442542 | 36.398582 | 24.520706 | 21.723078 | 17.53504 | 14.509922 | 10.048338 | 36.045029 | 24.112457 | 21.027876 | 16.830915 | 13.728216 | 9.161219 | 0.720901 | 0.454952 | 0.296167 | 0.19126 | 0.124802 | 0.080362 | 5.501 | 522.57172 | 43.114819 | 22.686319 | 19.010981 | 19.56233 | 0.566476 | 0.32756 | 0.175796 | 0.09619 | 120.5 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 50 | 53 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.48 | -1.666667 | 0.166667 | 889.49713 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 887.71619 | 95.47303 | 136.75847 | 94.147575 | 19.503931 | 10.007607 | 23.815886 | 0 | 0 | 35.550434 | 474.2402 | 37.923359 | 35.876671 | 43.034393 | 0 | 0 | 54.533085 | 110.08928 | 243.45804 | 281.33243 | 35.014828 | 0 | 23.571255 | 0 | 24.663788 | 562 |
O1CCCCNc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | BACE_563 | 1 | null | 7.568636 | 517.68219 | 4.4826 | 4 | 4 | 6 | 38 | 0 | 2 | 4 | 100.09 | 80.334999 | 141.2196 | 69.009003 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 10 | 3 | 0 | 0 | 1 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.1934 | 0 | 20.030701 | 0 | 0 | 40.959202 | 5.0493 | 0 | 0 | 1.3657 | 18.4949 | 0 | 0 | 0 | 0 | 5.2648 | 0 | 12.2759 | 0 | 0 | 0 | 0 | 6.8974 | 0 | 0 | 0 | 0 | 0 | 18.006201 | 18.082399 | 9.3675 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7311 | 0 | 2.8615 | 0 | 0 | 4.0959 | 1.6831 | 0 | 0 | 1.3657 | 2.6421 | 0 | 0 | 0 | 0 | 5.2648 | 0 | 6.1379 | 0 | 0 | 0 | 0 | 6.8974 | 0 | 0 | 0 | 0 | 0 | 18.006201 | 18.082399 | 9.3675 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 192 | 439 | 218 | 446 | 58 | 27.333973 | 1.932203 | 2.053027 | 0.191271 | 4,925 | 7.00569 | 34.340809 | 23 | 3.096649 | 0.213127 | 1,059.6962 | 163.90686 | 210.52834 | 81 | 21,056 | 31,023 | 39.052631 | 11 | 22,017 | 47,186 | 259.21054 | 177 | 3,124 | 198 | 36.235569 | 6.346159 | 2.072945 | 1,076 | 505 | 13.289474 | 1.921053 | 22.743574 | 13.708808 | 10.491857 | 6.902484 | 4.739136 | 2.904608 | 0.598515 | 0.334361 | 0.190761 | 0.103022 | 0.057098 | 0.033386 | 3,749.5 | 247.46895 | 5.242576 | 3,168 | 1.003084 | 8 | 3.111111 | 2.3125 | 2.057778 | 1.277778 | 0.937143 | 0.618056 | 0.624843 | 0.30375 | 0.185899 | 0.195122 | 0.056566 | 0.039871 | 0.035479 | 0.020609 | 0.014875 | 0.009089 | 0.009918 | 0.005956 | 0.004647 | 0.387485 | 24,911 | 89.668747 | 163.90686 | 114.04285 | 0 | 0 | 20 | 34 | 66 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,193.7798 | 4,197.5059 | 4,194.4678 | 5,260.3218 | 5,530.8379 | 1.600019 | 1.598569 | 1.599755 | 1.276823 | 1.214556 | 17 | 9 | 0.888889 | 1.366316 | 26.907202 | 18.368214 | 16.482288 | 12.901171 | 10.424604 | 7.296527 | 26.907202 | 18.368214 | 16.482288 | 12.901171 | 10.424604 | 7.296527 | 0.708084 | 0.448005 | 0.299678 | 0.192555 | 0.125598 | 0.083868 | 4.688508 | 362.76764 | 30.947056 | 15.851901 | 13.483948 | 12.909728 | 0.57406 | 0.321315 | 0.16861 | 0.095155 | 80.333336 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 38 | 41 | 28 | 30 | 4 | 2 | 0.5 | 2 | 58 | -28 | 0.736842 | -2 | 0.071429 | 704.94116 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 703.16022 | 78.08535 | 102.43847 | 94.774406 | 9.751966 | 10.296313 | 5.065188 | 4.988153 | 0 | 7.026261 | 392.51505 | 28.171394 | 24.717337 | 16.22077 | 0 | 0 | 63.511436 | 69.58419 | 225.24973 | 196.22612 | 40.716602 | 0 | 15.87979 | 0 | 24.663788 | 563 |
O=C(NCC1CCCCC1)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C(C)C | BACE_564 | 1 | null | 7.568636 | 443.6236 | 6.8745 | 2 | 2 | 7 | 33 | 0 | 1 | 4 | 68.010002 | 66.334999 | 137.267 | 61.431 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 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 | 3 | 0 | 0 | 1 | 5 | 2 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.6952 | 0 | 23.5383 | 0 | 0 | 31.160101 | 6.9103 | 0 | 0 | 2.1341 | 12.85 | 4.6613 | 0 | 0 | 10.4036 | 0 | 0 | 6.5466 | 0 | 0 | 0 | 0 | 6.8891 | 0 | 0 | 0 | 0 | 0 | 0 | 18.796 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8984 | 0 | 3.3626 | 0 | 0 | 3.895 | 2.3034 | 0 | 0 | 2.1341 | 2.57 | 2.3307 | 0 | 0 | 10.4036 | 0 | 0 | 6.5466 | 0 | 0 | 0 | 0 | 6.8891 | 0 | 0 | 0 | 0 | 0 | 0 | 18.796 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 344 | 201 | 375 | 53 | 23.868237 | 1.92233 | 2.061183 | 0.204687 | 3,462 | 6.556818 | 30.830135 | 23 | 3.074888 | 0.233362 | 736.32263 | 134.25168 | 175.741 | 68.5 | 14,965 | 20,616 | 36.396694 | 11 | 15,710 | 29,269 | 209.81818 | 148 | 2,040 | 159 | 24.207634 | 6.110866 | 1.524323 | 927 | 430 | 13.030303 | 2.034895 | 20.233412 | 12.449556 | 10.058958 | 7.254288 | 5.09835 | 2.78484 | 0.613134 | 0.345821 | 0.201179 | 0.111604 | 0.062175 | 0.032763 | 2,799.9524 | 211.61234 | 5.309483 | 1,260 | 1.037463 | 6.5 | 4 | 2.125 | 1.991111 | 1.291667 | 0.892245 | 0.635417 | 0.448224 | 0.339375 | 0.251913 | 0.180556 | 0.08 | 0.040094 | 0.041481 | 0.02691 | 0.018588 | 0.014441 | 0.010932 | 0.009172 | 0.007872 | 0.422175 | 16,913 | 76.987343 | 134.25168 | 97.240746 | 0 | 0 | 16.25 | 14 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,882.762 | 2,884.1643 | 2,882.9785 | 3,211.2412 | 3,300.5789 | 1.593015 | 1.592247 | 1.592897 | 1.434135 | 1.396733 | 17 | 9 | 0.888889 | 1.316109 | 23.371668 | 15.918724 | 14.429899 | 11.965632 | 9.715445 | 6.396751 | 23.371668 | 15.918724 | 14.429899 | 11.965632 | 9.715445 | 6.396751 | 0.708232 | 0.442187 | 0.288598 | 0.184087 | 0.118481 | 0.075256 | 4.3632 | 302.32755 | 26.074074 | 12.3008 | 10.252759 | 9.719151 | 0.5829 | 0.339974 | 0.178075 | 0.096945 | 66.333336 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 36 | 22 | 23 | 4 | 3 | 0.75 | 1.333333 | 43 | -20 | 0.666667 | -1.818182 | 0.136364 | 606.21521 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 606.21521 | 65.777603 | 81.493027 | 65.467857 | 0 | 11.161491 | 0 | 4.298225 | 0 | 7.026261 | 370.99075 | 0 | 37.570381 | 9.441768 | 0 | 0 | 76.85952 | 55.21489 | 291.61914 | 90.395477 | 37.133846 | 0 | 7.98017 | 0 | 0 | 564 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(OC)nc2)ccc1F)N | BACE_565 | 1 | null | 7.568636 | 395.33578 | 1.8419 | 6 | 1 | 4 | 28 | 0 | 1 | 3 | 111.72 | 83.168999 | 90.224899 | 40.91 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 5 | 0 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 2 | 0 | 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 | 6.264 | 0 | 0.1665 | 0 | 0 | 11.7917 | 0 | 0 | 0 | 0.5838 | 3.3382 | 0 | -4.1529 | 0 | 8.4085 | 0 | 0 | 4.0456 | 0 | 0 | 0 | 5.2326 | 10.2143 | 0 | 0 | 0 | 0 | 0 | 0 | 14.4993 | 13.0465 | 0 | 0 | 0 | 52.3978 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.132 | 0 | 0.1665 | 0 | 0 | 2.3583 | 0 | 0 | 0 | 0.2919 | 0.6676 | 0 | -2.0764 | 0 | 8.4085 | 0 | 0 | 4.0456 | 0 | 0 | 0 | 5.2326 | 5.1071 | 0 | 0 | 0 | 0 | 0 | 0 | 14.4993 | 6.5232 | 0 | 0 | 0 | 17.4659 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 550 | 179 | 485 | 50 | 18.780642 | 1.768421 | 1.955679 | 0.230752 | 2,088 | 5.523809 | 26.493401 | 22 | 2.879706 | 0.232202 | 3,133.4402 | 109.15054 | 139.5795 | 66 | 8,791 | 17,821 | 23.857143 | 11 | 8,852 | 35,866 | 149.14285 | 108 | 1,152 | 130 | 61.533569 | 6.450993 | 4.776983 | 650 | 310 | 11.071428 | 1.647959 | 14.871488 | 7.99468 | 6.108128 | 4.265955 | 2.606877 | 1.395729 | 0.531125 | 0.266489 | 0.135736 | 0.072304 | 0.036207 | 0.018126 | 1,677 | 100.49665 | 4.509882 | 216 | 0.799468 | 8.5 | 5.333334 | 2.875 | 2.448889 | 1.159722 | 0.68898 | 0.526042 | 0.369866 | 0.214375 | 0.185695 | 0.283333 | 0.118519 | 0.0575 | 0.055657 | 0.028286 | 0.020264 | 0.018139 | 0.013699 | 0.008245 | 0.009285 | 0.603642 | 8,748 | 65.238152 | 109.15054 | 85.906052 | 0 | 0 | 18 | 62 | 92 | 0 | 0 | 98 | 0 | 0 | 0 | 28 | 0 | 0 | 70 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,623.125 | 1,626.5789 | 1,620.6786 | 2,300.1467 | 2,493.4216 | 2.078232 | 2.074335 | 2.080591 | 1.51588 | 1.408716 | 14 | 7 | 1 | 1.623318 | 20.526733 | 13.158834 | 12.814217 | 10.682107 | 8.043243 | 5.66658 | 20.526733 | 13.158834 | 12.814217 | 10.682107 | 8.043243 | 5.66658 | 0.733098 | 0.438628 | 0.28476 | 0.181053 | 0.111712 | 0.073592 | 3.72865 | 245.61737 | 22.507435 | 8.902972 | 6.668463 | 7.156538 | 0.603656 | 0.361447 | 0.176708 | 0.099771 | 83.166664 | 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 | 423.97534 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 423.97534 | 49.210983 | 20.203602 | 96.145233 | 40.074196 | 12.353073 | 10.364537 | 40.736389 | 0 | 25.182302 | 129.70503 | 19.503931 | 30.791382 | 88.92382 | 0 | 0 | 0 | 36.045715 | 52.89658 | 130.44179 | 47.324482 | 1.870695 | 9.75903 | 7.691464 | -1.273525 | 565 |
Clc1ccc(nc1)C(=O)Nc1cc(C23N=C(N)COCC2C3)c(F)cc1 | BACE_566 | 1 | null | 7.568636 | 374.7966 | 1.4526 | 4 | 1 | 3 | 26 | 0 | 2 | 4 | 89.599998 | 65.862999 | 93.495598 | 42.903999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 3 | 0 | 0 | 6 | 1 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 5.7854 | 0 | 0 | 16.288601 | 1.3706 | 0 | 0 | 1.9785 | 5.7124 | 0 | 0.3064 | 0 | 9.2186 | 0 | 0 | 4.3556 | 0 | 0 | 0 | 6.4487 | 5.1283 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5858 | 8.0548 | 0 | 0 | 0 | 17.508499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8236 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.9285 | 0 | 0 | 2.7148 | 1.3706 | 0 | 0 | 0.9893 | 1.1425 | 0 | 0.3064 | 0 | 9.2186 | 0 | 0 | 4.3556 | 0 | 0 | 0 | 6.4487 | 5.1283 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5858 | 8.0548 | 0 | 0 | 0 | 17.508499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8236 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 144 | 399.60495 | 174 | 388.11111 | 44 | 19.186106 | 1.937888 | 2.091595 | 0.2283 | 1,717 | 5.283077 | 24.925304 | 23 | 2.738149 | 0.238843 | 139.9071 | 97.814934 | 126.47498 | 57.833332 | 7,590 | 12,828.667 | 21.615385 | 10 | 7,981 | 22,438.777 | 132.07692 | 96 | 938 | 104 | 39.923534 | 6.499946 | 2.072883 | 588 | 268 | 10.307693 | 1.538462 | 13.706975 | 8.126804 | 6.453979 | 4.458043 | 3.274782 | 2.245226 | 0.527191 | 0.280235 | 0.150093 | 0.079608 | 0.043664 | 0.024142 | 1,344.1333 | 127.4901 | 4.281743 | 720 | 0.840704 | 7 | 4.166667 | 2.381944 | 1.748333 | 0.857778 | 0.522494 | 0.454011 | 0.298068 | 0.163758 | 0.131315 | 0.241379 | 0.104167 | 0.054135 | 0.046009 | 0.025229 | 0.016328 | 0.016815 | 0.012959 | 0.007444 | 0.008207 | 0.524465 | 6,884 | 59.919003 | 97.814934 | 82.006752 | 0 | 0 | 14.166667 | 35 | 44 | 0 | 0 | 23 | 33 | 0 | 0 | 9 | 0 | 0 | 13 | 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,329.0914 | 1,342.0044 | 1,328.1202 | 1,761.3492 | 1,874.2285 | 1.745649 | 1.7336 | 1.746552 | 1.3418 | 1.264961 | 13 | 7 | 0.857143 | 1.360753 | 18.81119 | 12.764676 | 12.278452 | 9.912886 | 8.150314 | 6.325228 | 18.31119 | 12.476001 | 11.870203 | 9.25996 | 7.983648 | 5.967175 | 0.704277 | 0.430207 | 0.276051 | 0.174716 | 0.106449 | 0.066302 | 3.76738 | 226.48271 | 19.702196 | 9.263154 | 7.065255 | 7.019403 | 0.595833 | 0.350688 | 0.192639 | 0.117827 | 65.861115 | 1 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 29 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.769231 | -2 | 0.1 | 381.90656 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 381.90656 | 35.806221 | 37.363598 | 93.285645 | 10.921895 | 12.353073 | 12.281507 | 4.699446 | 0 | 17.775217 | 157.41995 | 10.004236 | 40.498199 | 33.738289 | 0 | 0 | 26.907076 | 47.34935 | 49.717838 | 118.1728 | 47.827305 | 0 | 0 | 7.691464 | 0 | 566 |
FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(nc2)CC)c1)Cc1ccccc1 | BACE_567 | 1 | null | 7.552842 | 594.64722 | 2.8054 | 4 | 3 | 12 | 43 | 0 | 2 | 5 | 104.07 | 110.919 | 156.90601 | 71.558998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 7 | 0 | 0 | 12 | 2 | 0 | 0 | 2 | 5 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 2 | 0 | 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 | 4.4242 | 0 | 16.311399 | 0 | 0 | 41.176102 | 2.0868 | 0 | 0 | 2.4088 | 9.0891 | 4.2086 | -3.8639 | 0 | 0 | 4.6599 | 0 | 5.9029 | 0 | 0 | 0 | 0 | 6.4825 | 3.4512 | 0 | 3.4812 | 0 | 0 | 17.598 | 34.5812 | 0 | 0 | 0 | 0 | 47.496201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4242 | 0 | 2.3302 | 0 | 0 | 3.4313 | 1.0434 | 0 | 0 | 1.2044 | 1.8178 | 2.1043 | -3.8639 | 0 | 0 | 4.6599 | 0 | 5.9029 | 0 | 0 | 0 | 0 | 6.4825 | 3.4512 | 0 | 3.4812 | 0 | 0 | 17.598 | 17.2906 | 0 | 0 | 0 | 0 | 15.8321 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 228 | 659 | 268 | 612 | 68 | 30.917492 | 1.904059 | 2.052403 | 0.179845 | 6,955 | 7.702104 | 37.965118 | 31 | 3.089139 | 0.206757 | 11,017.327 | 196.56406 | 247.6772 | 96 | 29,936 | 52,353 | 53.616009 | 15 | 31,579 | 95,541 | 323.48837 | 220 | 4,450 | 227 | 69.689552 | 6.718245 | 5.680202 | 1,278 | 592 | 13.767442 | 2.120065 | 23.849245 | 14.443064 | 10.801099 | 7.788483 | 5.098645 | 3.438906 | 0.554634 | 0.307299 | 0.16121 | 0.089523 | 0.049025 | 0.026658 | 6,058.1978 | 468.0491 | 6.306206 | 5,220 | 0.921898 | 9.5 | 5.333334 | 2.881944 | 2.475555 | 1.878333 | 1.234331 | 0.637188 | 0.674225 | 0.589691 | 0.344565 | 0.202128 | 0.079602 | 0.042382 | 0.036949 | 0.026455 | 0.017385 | 0.009956 | 0.010875 | 0.008801 | 0.005143 | 0.434532 | 38,335 | 105.06088 | 196.56406 | 130.26308 | 0 | 0 | 24.5 | 57 | 87 | 0 | 0 | 186 | 0 | 0 | 0 | 22 | 0 | 0 | 114 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,781.8569 | 5,790.4023 | 5,778.4585 | 7,442.271 | 7,925.4053 | 1.448375 | 1.446418 | 1.448871 | 1.136365 | 1.070753 | 17 | 9 | 0.888889 | 1.208508 | 30.561903 | 20.63438 | 19.257339 | 15.652383 | 11.856734 | 9.183405 | 30.561903 | 20.63438 | 19.257339 | 15.652383 | 11.856734 | 8.494574 | 0.710742 | 0.439029 | 0.287423 | 0.179912 | 0.114007 | 0.071383 | 5.050864 | 444.59143 | 34.166111 | 15.609283 | 14.419142 | 12.402523 | 0.587348 | 0.340778 | 0.178443 | 0.102744 | 110.91666 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 47 | 26 | 28 | 5 | 3 | 0.6 | 1.666667 | 53 | -25 | 0.604651 | -1.923077 | 0.115385 | 702.99561 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 701.21466 | 59.237293 | 111.01847 | 118.5158 | 10.921895 | 66.30806 | 4.684363 | 4.298225 | 0 | 0 | 328.01147 | 18.41943 | 37.664013 | 7.226261 | 65.585442 | 0 | 68.639977 | 47.305656 | 160.82587 | 223.71434 | 23.654478 | 0 | 23.859961 | 0 | 26.100143 | 567 |
S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)CNc1ccc(OC)cc1 | BACE_568 | 1 | null | 7.552842 | 576.7063 | 3.9081 | 4 | 4 | 10 | 41 | 0 | 3 | 5 | 130.07001 | 95.585999 | 158.73869 | 73.417 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 6 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 2 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.3137 | 0 | 13.898 | 0 | 0 | 44.777699 | 2.0802 | 0 | 0 | 1.1028 | 13.4681 | 4.5539 | 0 | 0 | 0 | 0 | 0 | 16.8508 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.01 | 0 | 0 | 17.3337 | 51.3293 | 7.7469 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7703 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1569 | 0 | 2.3163 | 0 | 0 | 3.7315 | 1.0401 | 0 | 0 | 1.1028 | 2.2447 | 2.2769 | 0 | 0 | 0 | 0 | 0 | 5.6169 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.01 | 0 | 0 | 17.3337 | 17.1098 | 7.7469 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7703 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 538.02368 | 256 | 481.76923 | 69 | 29.81888 | 1.929412 | 2.069464 | 0.183128 | 5,945 | 7.25 | 36.393448 | 30 | 3.20358 | 0.20424 | 3,033.772 | 186.58606 | 231.62907 | 87.666664 | 25,700 | 40,086 | 48.243904 | 14 | 27,176 | 65,828.156 | 290 | 201 | 3,649 | 256 | 53.94981 | 6.714529 | 5.287349 | 1,238 | 571 | 13.926829 | 2.082094 | 23.560072 | 14.435331 | 11.016345 | 7.956841 | 5.572115 | 3.690512 | 0.574636 | 0.320785 | 0.17213 | 0.095866 | 0.052567 | 0.028172 | 4,862.7993 | 393.19287 | 5.433971 | 7,884 | 0.962355 | 9.5 | 4.444445 | 3.104167 | 2.747778 | 2.034722 | 1.294104 | 0.714427 | 0.675997 | 0.457508 | 0.386089 | 0.211111 | 0.069444 | 0.044988 | 0.040408 | 0.030369 | 0.019031 | 0.011523 | 0.011267 | 0.007262 | 0.006227 | 0.445404 | 31,021 | 101.03213 | 186.58606 | 132.16867 | 0 | 0 | 21.777779 | 37 | 135 | 21 | 0 | 0 | 0 | 0 | 0 | 92 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,732.2559 | 4,844.1772 | 4,732.9961 | 6,159.2285 | 6,395.9829 | 1.54922 | 1.515355 | 1.548982 | 1.201227 | 1.155946 | 18 | 9 | 1 | 1.239567 | 29.234552 | 20.611036 | 19.529051 | 15.795017 | 12.815117 | 9.879643 | 28.984552 | 19.757483 | 18.219883 | 14.960853 | 12.009183 | 8.894997 | 0.70694 | 0.439055 | 0.284686 | 0.180251 | 0.113294 | 0.070595 | 4.878181 | 423.54507 | 32.880268 | 15.189021 | 12.428161 | 12.180953 | 0.583653 | 0.337253 | 0.178693 | 0.106407 | 95.138885 | 0 | 0 | 1 | 3 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 45 | 26 | 31 | 5 | 0 | 0 | 0 | 62 | -31 | 0.634146 | -2.384615 | 0 | 678.25867 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 678.25867 | 65.5037 | 111.24863 | 115.2623 | 20.673861 | 9.30547 | 14.433915 | 4.298225 | 0 | 0 | 337.53256 | 26.089548 | 24.717337 | 6.779002 | 39.249611 | 0 | 53.205711 | 69.550507 | 221.46059 | 190.98882 | 30.337746 | 0 | 15.87979 | 0 | 0 | 568 |
S1(=O)(=O)CC(Cc2cc(-c3n[nH]cc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_570 | 1 | null | 7.552842 | 501.6366 | 1.8507 | 3 | 4 | 7 | 35 | 0 | 4 | 4 | 134.06 | 85.334999 | 135.82381 | 62.028 | 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 | 1 | 0 | 0 | 0 | 1 | 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 | 8 | 3 | 0 | 0 | 0 | 7 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 15.0766 | 0 | 8.8346 | 0 | 0 | 30.051001 | 3.9199 | 0 | 0 | 0 | 13.5389 | 0 | 1.7934 | 0 | 9.356 | 5.013 | 0 | 0 | 4.3909 | 0 | 0 | 0 | 5.7653 | 0 | 0 | 0 | 0 | 0 | 17.591801 | 35.3559 | 0 | 0 | 0 | 0 | 18.446699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3881 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.0255 | 0 | 2.2087 | 0 | 0 | 3.7564 | 1.3066 | 0 | 0 | 0 | 1.9341 | 0 | 1.7934 | 0 | 9.356 | 5.013 | 0 | 0 | 4.3909 | 0 | 0 | 0 | 5.7653 | 0 | 0 | 0 | 0 | 0 | 17.591801 | 17.6779 | 0 | 0 | 0 | 0 | 18.446699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.3881 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 190 | 451.02368 | 222 | 387.46155 | 56 | 24.15592 | 1.810345 | 1.994053 | 0.203464 | 3,993 | 6.710924 | 32.162163 | 28 | 3.040895 | 0.224654 | 19,332.355 | 147.81056 | 189.39522 | 75.166664 | 17,059 | 26,584.385 | 38.014694 | 14 | 17,709 | 42,336.078 | 228.17143 | 162 | 2,316 | 145 | 54.742931 | 6.593601 | 5.122801 | 937 | 439 | 12.542857 | 2.210612 | 20.629976 | 12.487271 | 11.372461 | 7.418649 | 5.381836 | 3.539789 | 0.589428 | 0.328612 | 0.199517 | 0.105981 | 0.062579 | 0.035398 | 3,278 | 234.15115 | 5.583289 | 1,080 | 0.985837 | 10.5 | 4.666667 | 3.215278 | 2.72 | 1.426945 | 0.970658 | 0.799461 | 0.756866 | 0.479059 | 0.200902 | 0.276316 | 0.081871 | 0.057416 | 0.05037 | 0.026923 | 0.019809 | 0.016316 | 0.014841 | 0.010414 | 0.005581 | 0.554276 | 19,864 | 83.659622 | 147.81056 | 111.23466 | 0 | 0 | 19.027779 | 38 | 92 | 28 | 0 | 22 | 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 | 3,311.6067 | 3,390.207 | 3,310.6675 | 3,914.2349 | 4,006.4211 | 1.619016 | 1.576703 | 1.619347 | 1.379243 | 1.35268 | 16 | 8 | 1 | 1.349191 | 25.630104 | 17.280025 | 18.028824 | 13.409667 | 10.650802 | 8.54673 | 25.380104 | 16.426472 | 16.742592 | 12.594893 | 9.620772 | 7.129605 | 0.725146 | 0.432276 | 0.29373 | 0.179927 | 0.111869 | 0.075048 | 4.374997 | 334.21735 | 28.449245 | 11.673321 | 11.378344 | 9.48849 | 0.606259 | 0.337048 | 0.171223 | 0.099158 | 84.888885 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 38 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.657143 | -1.652174 | 0.173913 | 603.92462 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 602.14368 | 49.186646 | 80.09037 | 126.9087 | 10.921895 | 9.895092 | 10.364537 | 4.298225 | 0 | 17.775217 | 294.48395 | 18.41943 | 20.71443 | 51.570648 | 11.530024 | 0 | 56.657166 | 36.228424 | 167.52167 | 161.89622 | 36.498634 | 10.035862 | 8.188327 | 0 | 24.663788 | 570 |
Clc1cc(cc(Cl)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | BACE_571 | 1 | null | 7.552842 | 404.28979 | 4.0764 | 3 | 0 | 1 | 27 | 0 | 1 | 4 | 67.919998 | 63.057999 | 105.4837 | 48.053001 | 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 | 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 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 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 | 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 | 12.5794 | 0 | 2.1143 | 0 | 0 | 19.146099 | 0 | 0 | 0 | 2.3857 | 10.1512 | 0 | 0.8099 | 0 | 9.3666 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5851 | 0 | 2.9118 | 0 | 0 | 0 | 0 | 0 | 16.4559 | 8.7966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14.821 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1931 | 0 | 2.1143 | 0 | 0 | 3.191 | 0 | 0 | 0 | 1.1929 | 1.6919 | 0 | 0.405 | 0 | 9.3666 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5851 | 0 | 2.9118 | 0 | 0 | 0 | 0 | 0 | 16.4559 | 8.7966 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4105 | 0 | 0 | 0 | 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 | 353.20987 | 191 | 392.22223 | 51 | 18.898424 | 1.8 | 2.013635 | 0.230031 | 1,656 | 4.717949 | 24.917171 | 27 | 2.405779 | 0.201173 | 1,673.2675 | 109.98889 | 129.34782 | 58.166668 | 7,200 | 10,911 | 20.123457 | 13 | 7,379 | 16,539.197 | 122.66666 | 85 | 1,017 | 82 | 32.849773 | 6.132664 | 2.338992 | 479 | 223 | 8.259259 | 1.231824 | 15.215411 | 8.547844 | 7.602039 | 4.996326 | 3.777753 | 2.408435 | 0.563534 | 0.284928 | 0.158376 | 0.076867 | 0.041514 | 0.021698 | 1,165.0286 | 106.61757 | 2.799206 | 1,050 | 0.854784 | 9.5 | 4.444445 | 3.861111 | 2.716111 | 1.601389 | 0.738866 | 0.689272 | 0.354009 | 0.369699 | 0.049383 | 0.316667 | 0.092593 | 0.075708 | 0.054322 | 0.034072 | 0.019969 | 0.024617 | 0.012643 | 0.018485 | 0.004115 | 0.649076 | 5,814 | 66.83564 | 109.98889 | 84.645355 | 0 | 0 | 13.583333 | 6 | 24 | 0 | 0 | 0 | 54 | 0 | 0 | 5 | 0 | 0 | 0 | 34 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 1,280.0553 | 1,303.485 | 1,279.485 | 1,575.2523 | 1,628.3625 | 2.045713 | 2.019299 | 2.046303 | 1.692129 | 1.639881 | 10 | 5 | 1 | 1.590259 | 20.560114 | 13.187978 | 14.041209 | 11.043019 | 10.042214 | 7.231968 | 19.560114 | 12.610628 | 13.224712 | 10.571615 | 9.278171 | 6.647083 | 0.724449 | 0.420354 | 0.275515 | 0.16264 | 0.101958 | 0.062708 | 3.547695 | 257.52383 | 21.155537 | 7.552826 | 6.197544 | 5.91793 | 0.618122 | 0.359195 | 0.202453 | 0.119758 | 63.055557 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.740741 | -2 | 0.1 | 420.66617 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 420.66617 | 50.678848 | 40.783108 | 45.990231 | 9.751966 | 16.265728 | 8.899127 | 0 | 0 | 0 | 248.29716 | 9.751966 | 30.791382 | 9.706819 | 0.447259 | 0 | 62.39415 | 67.424088 | 143.77914 | 64.76268 | 20.071724 | 3.556777 | 7.98017 | 0 | 0 | 571 |
FC(C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2)C | BACE_574 | 1 | null | 7.539102 | 542.66199 | 3.2156 | 6 | 3 | 10 | 39 | 0 | 4 | 5 | 106.52 | 88.500999 | 142.4241 | 63.543999 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 0 | 0 | 5 | 4 | 0 | 0 | 1 | 6 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 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 | 19.3529 | 0 | 22.2621 | 0 | 0 | 19.752899 | 4.2885 | 0 | 0 | 0.8605 | 14.7411 | 0 | 3.5253 | 0 | 0 | 5.4537 | 0 | 5.7345 | 0 | 0 | 0 | 0 | 7.3577 | 0 | 0 | 0 | 0 | 0 | 18.141199 | 16.923201 | 25.013599 | 0 | 0 | 0 | 19.131201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8382 | 0 | 2.7828 | 0 | 0 | 3.9506 | 1.0721 | 0 | 0 | 0.8605 | 2.4569 | 0 | 1.7626 | 0 | 0 | 5.4537 | 0 | 5.7345 | 0 | 0 | 0 | 0 | 7.3577 | 0 | 0 | 0 | 0 | 0 | 18.141199 | 16.923201 | 8.3379 | 0 | 0 | 0 | 19.131201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 214 | 529 | 251 | 505 | 60 | 28.027121 | 1.887097 | 2.05165 | 0.188891 | 5,217 | 7.040486 | 34.952568 | 32 | 2.95438 | 0.20761 | 12,261.278 | 172.52724 | 217.26601 | 86 | 22,664 | 35,393 | 43.013805 | 15 | 24,010 | 57,656 | 267.53845 | 188 | 3,102 | 166 | 52.171772 | 5.806619 | 3.005935 | 1,086 | 500 | 12.820513 | 1.656805 | 23.335741 | 14.024609 | 12.586202 | 7.41705 | 5.762085 | 3.959446 | 0.598352 | 0.326154 | 0.196659 | 0.096325 | 0.05705 | 0.031931 | 4,418.4233 | 374.71628 | 5.670842 | 4,060 | 0.978461 | 11.5 | 4.444445 | 3.131944 | 2.599444 | 1.371667 | 1.364036 | 0.883681 | 0.758133 | 0.617191 | 0.478525 | 0.267442 | 0.071685 | 0.052199 | 0.044058 | 0.022486 | 0.022734 | 0.014027 | 0.012636 | 0.010287 | 0.008111 | 0.517553 | 26,275 | 94.710869 | 172.52724 | 116.91883 | 0 | 0 | 21.5 | 16 | 100 | 0 | 0 | 21 | 0 | 0 | 0 | 81 | 0 | 0 | 39 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,576.7739 | 4,580.9404 | 4,576.1064 | 5,640.8574 | 5,919.4067 | 1.389906 | 1.388675 | 1.389995 | 1.134747 | 1.083395 | 16 | 8 | 1 | 1.222725 | 27.785881 | 18.500553 | 18.527239 | 13.582047 | 11.019917 | 8.835177 | 27.785881 | 18.500553 | 18.527239 | 13.582047 | 10.556529 | 8.449095 | 0.712458 | 0.430245 | 0.289488 | 0.17639 | 0.10883 | 0.071001 | 4.761451 | 394.15671 | 30.400644 | 13.495014 | 13.640957 | 10.519413 | 0.601068 | 0.327682 | 0.16796 | 0.099107 | 88.5 | 0 | 1 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 39 | 43 | 22 | 26 | 5 | 1 | 0.2 | 5 | 51 | -25 | 0.564103 | -2.272727 | 0.045455 | 699.99359 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 698.21265 | 94.80426 | 38.819675 | 89.010406 | 40.177792 | 7.938765 | 10.130377 | 0 | 0 | 7.407086 | 411.70523 | 47.675323 | 17.938335 | 34.239243 | 0 | 0 | 39.497169 | 55.751598 | 289.91232 | 117.32624 | 38.885937 | 17.935156 | 16.168497 | 0 | 24.663788 | 574 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)CC(F)(F)F | BACE_575 | 1 | null | 7.537602 | 623.70673 | 1.8314 | 4 | 3 | 11 | 43 | 0 | 3 | 5 | 125.86 | 113.835 | 152.974 | 69.008003 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 1 | 0 | 10 | 0 | 0 | 8 | 3 | 0 | 0 | 1 | 4 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 3 | 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 | 4.4858 | 0 | 21.734301 | 0 | 0 | 29.453501 | 4.754 | 0 | 0 | 0.9698 | 8.0106 | 3.7977 | -4.0715 | 0 | 0 | 5.3346 | 0 | 5.9489 | 0 | 0 | 0 | 0 | 0 | 2.0627 | 0 | 3.5173 | 0 | 0 | 18.003 | 52.303699 | 8.873 | 0 | 0 | 0 | 50.8139 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.5919 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4858 | 0 | 2.1734 | 0 | 0 | 3.6817 | 1.5847 | 0 | 0 | 0.9698 | 2.0027 | 1.8988 | -4.0715 | 0 | 0 | 5.3346 | 0 | 5.9489 | 0 | 0 | 0 | 0 | 0 | 2.0627 | 0 | 3.5173 | 0 | 0 | 18.003 | 17.434601 | 8.873 | 0 | 0 | 0 | 16.938 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -3.5919 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 232 | 659.02368 | 273 | 522.9231 | 74 | 30.512028 | 1.869565 | 2.033141 | 0.181036 | 6,376 | 7.060908 | 37.399132 | 33 | 2.990705 | 0.188017 | 58,877.277 | 204.69797 | 243.92061 | 96.166664 | 27,348 | 46,042.23 | 49.010277 | 16 | 28,687 | 80,259.617 | 296.55814 | 205 | 3,937 | 234 | 87.612358 | 6.794283 | 6.190871 | 1,193 | 555 | 12.906977 | 1.786912 | 24.314905 | 15.206475 | 12.025641 | 8.872219 | 6.332281 | 4.294083 | 0.565463 | 0.323542 | 0.174285 | 0.100821 | 0.054589 | 0.028251 | 5,319.6353 | 410.98865 | 5.170624 | 6,840 | 0.970626 | 11 | 5.111111 | 3.416667 | 3.816667 | 2.291667 | 1.77483 | 1.148526 | 0.715042 | 0.570633 | 0.455778 | 0.234043 | 0.074074 | 0.046171 | 0.050219 | 0.027282 | 0.022185 | 0.015314 | 0.010515 | 0.00827 | 0.006703 | 0.488073 | 32,013 | 109.06734 | 204.69797 | 138.2541 | 0 | 0 | 25.027779 | 37 | 129 | 20 | 0 | 87 | 0 | 0 | 0 | 88 | 31 | 0 | 135 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,218.2588 | 5,339.5386 | 5,214.7173 | 6,964.1943 | 7,317.5439 | 1.628482 | 1.591409 | 1.629219 | 1.235289 | 1.17909 | 16 | 8 | 1 | 1.327775 | 31.027445 | 21.268755 | 21.275347 | 16.38479 | 13.460086 | 11.43634 | 30.777445 | 20.447639 | 19.970661 | 15.330499 | 12.418107 | 9.974705 | 0.715755 | 0.435056 | 0.28943 | 0.17421 | 0.107053 | 0.067855 | 4.858508 | 465.52548 | 34.652401 | 15.038876 | 12.457942 | 12.119375 | 0.592913 | 0.328908 | 0.177179 | 0.113913 | 113.38889 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 47 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.581395 | -2.4 | 0 | 718.93085 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 717.1499 | 73.707245 | 76.928642 | 123.0796 | 10.921895 | 63.360886 | 4.684363 | 4.298225 | 0 | 0 | 361.94998 | 28.122749 | 17.938335 | 6.779002 | 87.23098 | 0 | 53.205711 | 30.781153 | 184.60506 | 243.83319 | 23.939516 | 0.230159 | 15.87979 | 0 | 26.385181 | 575 |
Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1 | BACE_576 | 1 | null | 7.537602 | 493.10321 | 4.4659 | 2 | 1 | 3 | 35 | 0 | 4 | 6 | 49.810001 | 66.528 | 140.7312 | 62.283001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 13 | 0 | 0 | 7 | 4 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 45.230801 | 0 | 0 | 29.315201 | 10.4275 | 0 | 0 | 2.6314 | 11.1114 | 0 | 1.7741 | 0 | 0 | 5.4384 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8647 | 5.3726 | 0 | 0 | 0 | 0 | 0 | 20.934601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.1787 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4793 | 0 | 0 | 4.1879 | 2.6069 | 0 | 0 | 2.6314 | 2.7779 | 0 | 1.7741 | 0 | 0 | 5.4384 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8647 | 5.3726 | 0 | 0 | 0 | 0 | 0 | 20.934601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.1787 | 0 | 0 | 0 | 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 | 342.60495 | 240 | 382.11111 | 64 | 27.621655 | 2.110553 | 2.201613 | 0.190272 | 3,495 | 5.87395 | 31.420319 | 31 | 2.871124 | 0.193142 | 38.418747 | 157.37978 | 184.69098 | 72.833336 | 15,799 | 20,523.223 | 33.17551 | 12 | 17,289 | 28,896.223 | 199.71428 | 138 | 2,160 | 149 | 26.666208 | 7.506233 | 1.33765 | 902 | 401 | 11.457143 | 1.555918 | 20.801231 | 13.985725 | 11.548064 | 9.781996 | 7.742738 | 5.109013 | 0.594321 | 0.349643 | 0.199105 | 0.116452 | 0.067919 | 0.038705 | 2,608.7429 | 302.57214 | 3.924202 | 37,800 | 1.04893 | 6 | 4.888889 | 2.652778 | 2.138333 | 1.656389 | 1.014694 | 0.614619 | 0.400109 | 0.287816 | 0.155498 | 0.15 | 0.084291 | 0.04145 | 0.032897 | 0.025881 | 0.016634 | 0.010597 | 0.007549 | 0.006396 | 0.004443 | 0.375696 | 14,954 | 89.547356 | 157.37978 | 108.12628 | 0 | 0 | 16.166666 | 15 | 12 | 0 | 0 | 0 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,120.6072 | 3,137.4819 | 3,120.4333 | 3,606.5583 | 3,728.1563 | 1.357019 | 1.351603 | 1.357024 | 1.16762 | 1.127247 | 15 | 8 | 0.875 | 1.221497 | 24.329851 | 17.443308 | 15.873297 | 14.235718 | 12.313134 | 8.786663 | 23.829851 | 17.154634 | 15.465049 | 13.973529 | 12.078426 | 8.229362 | 0.680853 | 0.428866 | 0.266639 | 0.166352 | 0.105951 | 0.064798 | 4.410647 | 370.47253 | 25.718859 | 11.286308 | 8.736251 | 8.293456 | 0.584014 | 0.359155 | 0.209146 | 0.118323 | 66.527779 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 40 | 32 | 34 | 6 | 4 | 0.666667 | 1.5 | 64 | -30 | 0.914286 | -1.875 | 0.125 | 619.93311 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 618.15216 | 61.892517 | 52.511581 | 60.024059 | 0 | 5.29251 | 0 | 4.988153 | 0 | 4.258867 | 430.96542 | 1.780932 | 17.938335 | 10.146726 | 0 | 0 | 91.735146 | 41.633965 | 296.94803 | 122.84717 | 4.258867 | 0 | 7.98017 | 0 | 24.663788 | 576 |
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cc(ncc1)CC)N | BACE_580 | 1 | null | 7.522879 | 372.4231 | 1.9042 | 5 | 0 | 4 | 28 | 1 | 1 | 4 | 97.360001 | 63.418999 | 106.0345 | 49.744999 | 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 | 1 | 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 | 2 | 0 | 1 | 0 | 0 | 10 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 8.079701 | 0 | 2.4104 | 0 | 0 | 32.440399 | 0 | 0 | 0 | 2.1805 | 10.0664 | 0 | -0.3294 | 0 | 9.3654 | 0 | 0 | 0 | 0 | 0 | 0 | 6.474 | 17.1145 | 2.8472 | 0 | 0 | 0 | 0 | 0 | 16.4825 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.0399 | 0 | 2.4104 | 0 | 0 | 3.244 | 0 | 0 | 0 | 1.0902 | 2.0133 | 0 | -0.3294 | 0 | 9.3654 | 0 | 0 | 0 | 0 | 0 | 0 | 6.474 | 5.7048 | 2.8472 | 0 | 0 | 0 | 0 | 0 | 16.4825 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 394 | 186 | 425 | 51 | 20.572401 | 1.942197 | 2.084916 | 0.220474 | 1,848 | 4.888889 | 25.857273 | 23 | 2.610005 | 0.199696 | 219.38095 | 113.98785 | 136.12587 | 60 | 8,046 | 13,401 | 22.357143 | 10 | 8,328 | 22,689 | 132 | 86 | 1,288 | 106 | 27.251257 | 6.372254 | 2.488749 | 556 | 258 | 9.214286 | 1.244898 | 15.702276 | 9.007778 | 6.641947 | 5.010882 | 3.352658 | 2.064748 | 0.560796 | 0.290573 | 0.147599 | 0.07709 | 0.039913 | 0.020856 | 1,431.6333 | 126.56687 | 3.093874 | 1,080 | 0.87172 | 6 | 4.222222 | 3.048611 | 1.691111 | 1.340833 | 0.974059 | 0.565157 | 0.239623 | 0.147191 | 0.057647 | 0.193548 | 0.093827 | 0.059777 | 0.033822 | 0.025785 | 0.020725 | 0.014491 | 0.008263 | 0.007747 | 0.005765 | 0.457985 | 6,622 | 68.080643 | 113.98785 | 84.669357 | 0 | 0 | 14.5 | 94 | 31 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,449.9822 | 1,450.7738 | 1,450.1067 | 1,639.2684 | 1,690.3593 | 2.001347 | 2.000335 | 2.001188 | 1.792084 | 1.744159 | 12 | 6 | 1 | 1.579373 | 19.725405 | 13.557715 | 12.101074 | 11.121115 | 8.949181 | 6.249173 | 19.725405 | 13.557715 | 12.101074 | 11.121115 | 8.949181 | 6.049189 | 0.704479 | 0.437346 | 0.268913 | 0.171094 | 0.106538 | 0.064353 | 3.732635 | 263.34476 | 21.240376 | 9.013333 | 6.497501 | 6.837378 | 0.58476 | 0.368369 | 0.205014 | 0.117692 | 63.416668 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 31 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.821429 | -1.652174 | 0.173913 | 434.36606 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 434.36606 | 40.088085 | 45.37352 | 117.36416 | 32.765686 | 18.911983 | 13.263793 | 4.988153 | 0 | 0 | 161.61067 | 0 | 40.23315 | 28.590353 | 0.447259 | 0 | 36.045715 | 37.153152 | 139.68744 | 96.859406 | 44.097675 | 3.271739 | 7.98017 | 0 | 0 | 580 |
O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | BACE_581 | 1 | null | 7.522879 | 372.4198 | 2.717 | 4 | 0 | 4 | 28 | 0 | 1 | 4 | 80.809998 | 63.418999 | 106.3776 | 51.053001 | 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 | 1 | 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 | 12 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 7.2939 | 0 | 0 | 0 | 0 | 40.366501 | 0 | 0 | 0 | 2.1137 | 10.1086 | 0 | -0.3552 | 0 | 9.284 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3705 | 5.592 | 2.8075 | 0 | 0 | 0 | 0 | 0 | 16.2687 | 7.6446 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.647 | 0 | 0 | 0 | 0 | 3.3639 | 0 | 0 | 0 | 1.0569 | 2.0217 | 0 | -0.3552 | 0 | 9.284 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3705 | 5.592 | 2.8075 | 0 | 0 | 0 | 0 | 0 | 16.2687 | 7.6446 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 394 | 186 | 419 | 51 | 20.572401 | 1.942197 | 2.084916 | 0.220474 | 1,884 | 4.984127 | 25.936256 | 23 | 2.610005 | 0.204783 | 172.76863 | 113.40815 | 136.69942 | 60 | 8,198 | 13,679 | 22.010204 | 10 | 8,488 | 23,273 | 134.57143 | 92 | 1,192 | 110 | 25.643961 | 6.277754 | 2.475546 | 570 | 264 | 9.428572 | 1.326531 | 15.663691 | 8.849961 | 6.593231 | 5.021561 | 3.403664 | 2.031306 | 0.559418 | 0.285483 | 0.146516 | 0.077255 | 0.04052 | 0.020728 | 1,456.9667 | 128.80652 | 3.393322 | 1,080 | 0.856448 | 6 | 4.222222 | 3.048611 | 1.771111 | 1.229722 | 0.777279 | 0.513924 | 0.251968 | 0.216258 | 0.110705 | 0.193548 | 0.093827 | 0.059777 | 0.035422 | 0.024112 | 0.018076 | 0.015115 | 0.008999 | 0.009403 | 0.00738 | 0.45828 | 6,934 | 67.827248 | 113.40815 | 84.830582 | 0 | 0 | 14.5 | 24 | 53 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1,466.0416 | 1,466.762 | 1,466.1952 | 1,707.6942 | 1,766.0592 | 1.969246 | 1.968379 | 1.969071 | 1.7343 | 1.686277 | 12 | 6 | 1 | 1.543054 | 19.725405 | 13.557715 | 12.101074 | 11.117017 | 8.965236 | 6.271967 | 19.725405 | 13.557715 | 12.101074 | 11.117017 | 8.965236 | 6.071983 | 0.704479 | 0.437346 | 0.268913 | 0.171031 | 0.106729 | 0.06529 | 3.746686 | 261.94116 | 21.240376 | 9.013333 | 6.497501 | 6.837378 | 0.58476 | 0.369128 | 0.206969 | 0.118636 | 63.416668 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 31 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.821429 | -1.652174 | 0.173913 | 433.27884 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 433.27884 | 38.311676 | 79.693512 | 76.956314 | 31.595757 | 18.911983 | 5.065188 | 0 | 0 | 0 | 182.74442 | 9.751966 | 40.23315 | 9.706819 | 0.447259 | 0 | 42.899986 | 52.105152 | 79.727486 | 167.08339 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 581 |
Fc1ncccc1-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | BACE_582 | 1 | null | 7.522879 | 361.37231 | 2.1723 | 4 | 0 | 3 | 27 | 0 | 1 | 4 | 84.470001 | 66.918999 | 98.988602 | 47.237 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 3.5701 | 0 | 0 | 0 | 0 | 33.0812 | 0 | 0 | 0 | 1.8356 | 6.3214 | 0 | -0.5295 | 0 | 9.1058 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1533 | 10.3185 | 2.6708 | 0 | 0 | 0 | 0 | 0 | 15.9366 | 0 | 0 | 0 | 0 | 16.378901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5701 | 0 | 0 | 0 | 0 | 3.0074 | 0 | 0 | 0 | 0.9178 | 1.2643 | 0 | -0.5295 | 0 | 9.1058 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1533 | 5.1592 | 2.6708 | 0 | 0 | 0 | 0 | 0 | 15.9366 | 0 | 0 | 0 | 0 | 16.378901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 422 | 182 | 432 | 50 | 19.879253 | 1.94012 | 2.088129 | 0.224285 | 1,662 | 4.735043 | 25.012793 | 23 | 2.424791 | 0.200546 | 149.09393 | 108.66631 | 129.4444 | 59 | 7,287 | 13,000 | 19.901234 | 10 | 7,569 | 23,694 | 123.11111 | 83 | 1,083 | 89 | 35.065533 | 6.177834 | 2.586837 | 509 | 235 | 8.703704 | 1.165981 | 14.50327 | 8.292352 | 6.203048 | 4.688583 | 3.190371 | 1.87415 | 0.537158 | 0.276412 | 0.140978 | 0.073259 | 0.038438 | 0.019728 | 1,280.9333 | 117.22459 | 3.139785 | 1,080 | 0.829235 | 5.5 | 4.444445 | 3.298611 | 1.651111 | 1.139445 | 0.836054 | 0.533022 | 0.287502 | 0.110316 | 0.053362 | 0.183333 | 0.10101 | 0.065972 | 0.033696 | 0.023254 | 0.020392 | 0.016152 | 0.010268 | 0.005806 | 0.007623 | 0.459884 | 5,786 | 65.640045 | 108.66631 | 81.908371 | 0 | 0 | 14.5 | 58 | 23 | 0 | 0 | 36 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,291.9404 | 1,293.1139 | 1,291.1492 | 1,496.8386 | 1,558.2831 | 2.011218 | 2.009713 | 2.012072 | 1.77603 | 1.718423 | 11 | 6 | 0.833333 | 1.576974 | 19.018297 | 13.036548 | 11.82571 | 10.832954 | 8.839704 | 6.02647 | 19.018297 | 13.036548 | 11.82571 | 10.832954 | 8.839704 | 5.826486 | 0.704381 | 0.434552 | 0.268766 | 0.169265 | 0.106502 | 0.064739 | 3.646302 | 251.80418 | 20.223587 | 8.357573 | 5.961604 | 6.260004 | 0.589883 | 0.372337 | 0.210498 | 0.117657 | 66.916664 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.851852 | -1.652174 | 0.173913 | 391.13452 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 391.13452 | 25.618038 | 62.533512 | 97.160233 | 32.765686 | 18.911983 | 17.775217 | 0 | 0 | 8.022072 | 128.34778 | 0 | 40.23315 | 19.148586 | 18.222477 | 0 | 25.739992 | 50.148827 | 79.912071 | 118.38372 | 20.071724 | 3.271739 | 16.002243 | 0 | 0 | 582 |
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC)cc1 | BACE_583 | 1 | null | 7.522879 | 390.41031 | 3.3065 | 4 | 0 | 4 | 29 | 1 | 1 | 4 | 80.809998 | 71.085999 | 107.6087 | 50.962002 | 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 | 1 | 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 | 11 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 7.1478 | 0 | 0 | 0 | 0 | 34.653702 | 0 | 0 | 0 | 1.9363 | 8.3499 | 0 | -0.4954 | 0 | 9.252 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3069 | 4.908 | 2.7346 | 0 | 0 | 0 | 0 | 0 | 16.290199 | 7.4975 | 0 | 0 | 0 | 16.5791 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5739 | 0 | 0 | 0 | 0 | 3.1503 | 0 | 0 | 0 | 0.9681 | 1.3916 | 0 | -0.4954 | 0 | 9.252 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3069 | 4.908 | 2.7346 | 0 | 0 | 0 | 0 | 0 | 16.290199 | 7.4975 | 0 | 0 | 0 | 16.5791 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 450 | 194 | 456 | 54 | 20.977865 | 1.901639 | 2.061378 | 0.218333 | 2,066 | 5.08867 | 26.713669 | 24 | 2.667437 | 0.201655 | 436.85352 | 119.51563 | 143.1852 | 63.5 | 8,935 | 15,748 | 24.601665 | 11 | 9,211 | 28,204 | 142.48276 | 94 | 1,406 | 122 | 37.126751 | 6.32146 | 2.61131 | 610 | 284 | 9.793103 | 1.386445 | 15.964305 | 8.965676 | 6.695661 | 5.098281 | 3.429475 | 2.03624 | 0.550493 | 0.280177 | 0.142461 | 0.074975 | 0.039419 | 0.020161 | 1,585.6666 | 135.58078 | 3.256836 | 1,080 | 0.840532 | 6.5 | 4.888889 | 3.361111 | 1.864444 | 1.368611 | 1.007392 | 0.723143 | 0.421296 | 0.167191 | 0.115294 | 0.203125 | 0.104019 | 0.062243 | 0.035855 | 0.026836 | 0.022386 | 0.017638 | 0.011386 | 0.006688 | 0.010481 | 0.490175 | 7,736 | 70.810326 | 119.51563 | 88.114838 | 0 | 0 | 15.75 | 30 | 49 | 0 | 0 | 26 | 0 | 0 | 0 | 7 | 0 | 0 | 19 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,602.8572 | 1,604.1709 | 1,602.0536 | 1,905.7266 | 1,987.1473 | 1.995513 | 1.994152 | 1.996207 | 1.729945 | 1.671792 | 13 | 7 | 0.857143 | 1.560968 | 20.595648 | 13.968399 | 12.616674 | 11.651886 | 9.307812 | 6.431737 | 20.595648 | 13.968399 | 12.616674 | 11.651886 | 9.307812 | 6.231752 | 0.710195 | 0.436512 | 0.26844 | 0.171351 | 0.106986 | 0.064914 | 3.79349 | 275.8631 | 22.146431 | 9.203857 | 6.462242 | 7.02871 | 0.590581 | 0.374011 | 0.203081 | 0.112093 | 71.083336 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 32 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.793103 | -1.652174 | 0.173913 | 437.39209 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 437.39209 | 38.311676 | 79.693512 | 66.194153 | 20.673861 | 18.911983 | 22.840405 | 0 | 0 | 8.022072 | 182.74442 | 9.751966 | 30.791382 | 19.148586 | 18.222477 | 0 | 42.899986 | 50.148827 | 70.761917 | 156.32124 | 20.071724 | 3.271739 | 16.002243 | 0 | 0 | 583 |
Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OCCF)cc1 | BACE_584 | 1 | null | 7.522879 | 422.42731 | 3.7071 | 4 | 0 | 6 | 31 | 1 | 1 | 4 | 80.809998 | 80.085999 | 112.2089 | 52.706001 | 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 | 1 | 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 | 11 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 3.6007 | 0 | 2.1056 | 0 | 0 | 34.228901 | 0 | 0 | 0 | 1.862 | 8.0145 | 0 | -0.5611 | 0 | 9.2723 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3062 | 4.9077 | 2.7092 | 0 | 0 | 0 | 0 | 0 | 16.3888 | 7.612 | 0 | 0 | 0 | 32.922001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6007 | 0 | 1.0528 | 0 | 0 | 3.1117 | 0 | 0 | 0 | 0.931 | 1.3357 | 0 | -0.5611 | 0 | 9.2723 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3062 | 4.9077 | 2.7092 | 0 | 0 | 0 | 0 | 0 | 16.3888 | 7.612 | 0 | 0 | 0 | 16.461 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 506 | 202 | 480 | 56 | 22.364161 | 1.907692 | 2.057362 | 0.211458 | 2,586 | 5.56129 | 28.536037 | 24 | 2.877405 | 0.208214 | 530.63263 | 129.42268 | 157.83591 | 69 | 11,067 | 20,380 | 31.490114 | 11 | 11,365 | 38,202 | 166.83871 | 109 | 1,793 | 166 | 46.145332 | 6.374369 | 2.688345 | 742 | 347 | 11.193548 | 1.721124 | 16.756483 | 9.613365 | 7.02898 | 5.20846 | 3.546045 | 2.128896 | 0.540532 | 0.282746 | 0.143449 | 0.074407 | 0.0394 | 0.020275 | 2,006.4 | 160.98239 | 3.559305 | 1,080 | 0.848238 | 6.5 | 4.888889 | 3.361111 | 1.864444 | 1.396389 | 1.0678 | 0.750921 | 0.445988 | 0.251883 | 0.176617 | 0.191176 | 0.099773 | 0.06002 | 0.033899 | 0.025389 | 0.022246 | 0.017463 | 0.010878 | 0.007633 | 0.008831 | 0.468477 | 10,667 | 75.287369 | 129.42268 | 94.968391 | 0 | 0 | 17.5 | 30 | 49 | 0 | 0 | 70 | 0 | 0 | 0 | 7 | 0 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 14 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,009.7262 | 2,011.8728 | 2,007.9054 | 2,509.8489 | 2,643.0515 | 1.93641 | 1.934762 | 1.937589 | 1.610726 | 1.54406 | 15 | 8 | 0.875 | 1.514509 | 22.009861 | 14.968399 | 13.350655 | 12.040462 | 9.681038 | 6.8555 | 22.009861 | 14.968399 | 13.350655 | 12.040462 | 9.681038 | 6.655516 | 0.709996 | 0.440247 | 0.272462 | 0.172007 | 0.107567 | 0.066555 | 3.997723 | 296.92505 | 24.021097 | 10.432196 | 7.439166 | 8.083638 | 0.582586 | 0.361402 | 0.199026 | 0.112373 | 80.083336 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31 | 34 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.741935 | -1.652174 | 0.173913 | 467.9559 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 467.9559 | 39.899593 | 79.693512 | 66.194153 | 20.673861 | 18.911983 | 22.840405 | 0 | 0 | 8.022072 | 211.72034 | 9.751966 | 30.791382 | 37.167057 | 18.222477 | 0 | 42.899986 | 50.148827 | 58.068279 | 174.11595 | 27.516005 | 3.271739 | 16.002243 | 0 | 0 | 584 |
FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)CCCC | BACE_585 | 1 | null | 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 | null | 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 | null | 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 | null | 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 | null | 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 | null | 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 | null | 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 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | BACE_592 | 1 | null | 7.522879 | 636.70868 | 3.3623 | 6 | 3 | 12 | 46 | 3 | 3 | 5 | 122.53 | 113.169 | 166.3046 | 76.594002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | 8 | 0 | 0 | 11 | 3 | 0 | 0 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 2 | 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 | 7.7672 | 0 | 20.9058 | 0 | 0 | 36.0868 | 3.4243 | 0 | 0 | 2.0481 | 8.9354 | 3.3055 | 0 | 0 | 0 | 4.8694 | 0 | 5.7259 | 0 | 0 | 0 | 0 | 6.356 | 3.9981 | 0 | 3.0261 | 0 | 0 | 17.662701 | 36.402802 | 16.8409 | 0 | 0 | 0 | 35.2967 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8836 | 0 | 2.6132 | 0 | 0 | 3.2806 | 1.1414 | 0 | 0 | 1.0241 | 1.4892 | 1.6528 | 0 | 0 | 0 | 4.8694 | 0 | 5.7259 | 0 | 0 | 0 | 0 | 6.356 | 3.9981 | 0 | 3.0261 | 0 | 0 | 17.662701 | 18.201401 | 8.4204 | 0 | 0 | 0 | 17.648399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 238 | 687 | 279 | 631 | 74 | 33.114716 | 1.916667 | 2.054197 | 0.173776 | 8,258 | 7.978744 | 40.001339 | 30 | 3.308555 | 0.199587 | 10,844.168 | 216.16765 | 269.65048 | 102.5 | 35,236 | 59,279 | 62.871456 | 15 | 36,935 | 103,680 | 359.04349 | 245 | 5,246 | 286 | 73.071754 | 6.861985 | 2.420092 | 1,509 | 705 | 15.326087 | 2.122873 | 25.994884 | 15.414999 | 11.577415 | 8.327095 | 5.909625 | 3.482242 | 0.565106 | 0.3083 | 0.167789 | 0.091507 | 0.05051 | 0.026786 | 7,210.5864 | 522.22198 | 6.046915 | 6,264 | 0.9249 | 9 | 4.666667 | 4.076389 | 2.735 | 1.684444 | 1.376553 | 0.882901 | 0.782596 | 0.493449 | 0.497406 | 0.18 | 0.067633 | 0.055086 | 0.036467 | 0.022763 | 0.017648 | 0.011176 | 0.010033 | 0.006668 | 0.006908 | 0.407474 | 46,801 | 112.90897 | 216.16765 | 141.8174 | 0 | 0 | 26.25 | 54 | 170 | 0 | 0 | 94 | 0 | 0 | 0 | 98 | 0 | 0 | 110 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,842.2383 | 6,852.7808 | 6,840.6196 | 9,274.5957 | 9,935.2275 | 1.495045 | 1.492834 | 1.495226 | 1.11719 | 1.045686 | 20 | 10 | 1 | 1.241464 | 32.630817 | 22.265591 | 19.739098 | 16.360106 | 13.781998 | 9.457718 | 32.630817 | 22.265591 | 19.739098 | 16.360106 | 13.781998 | 9.220718 | 0.709366 | 0.445312 | 0.286074 | 0.179781 | 0.117795 | 0.073766 | 5.254101 | 486.27356 | 37.145229 | 18.215433 | 15.127842 | 14.709053 | 0.573318 | 0.338712 | 0.1916 | 0.105687 | 113.16666 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 46 | 50 | 27 | 28 | 5 | 4 | 0.8 | 1.25 | 52 | -24 | 0.586957 | -1.777778 | 0.148148 | 781.65009 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 779.8692 | 79.586899 | 93.858475 | 134.06654 | 32.300713 | 9.047772 | 16.425537 | 0 | 0 | 35.550434 | 380.81372 | 38.175629 | 35.318058 | 52.476162 | 0 | 0 | 21.609356 | 67.189285 | 199.57434 | 275.09048 | 41.654949 | 0 | 15.87979 | 0 | 34.682064 | 592 |
Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1 | BACE_593 | 1 | null | 7.522879 | 628.12903 | 5.5864 | 4 | 3 | 13 | 44 | 0 | 2 | 4 | 100.41 | 110.114 | 163.1478 | 76.283997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 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 | 0 | 6 | 0 | 0 | 11 | 2 | 0 | 0 | 2 | 7 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 2 | 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 | 12.7639 | 0 | 15.5528 | 0 | 0 | 35.684399 | 1.6883 | 0 | 0 | 1.9817 | 10.222 | 3.5176 | 0 | 0 | 0 | 4.8452 | 0 | 5.6667 | 0 | 0 | 0 | 0 | 0 | 3.7966 | 0 | 3.0591 | 0 | 0 | 17.556499 | 35.590698 | 7.9896 | 0 | 0 | 0 | 35.096001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.0702 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2546 | 0 | 2.5921 | 0 | 0 | 3.244 | 0.8441 | 0 | 0 | 0.9908 | 1.4603 | 1.7588 | 0 | 0 | 0 | 4.8452 | 0 | 5.6667 | 0 | 0 | 0 | 0 | 0 | 3.7966 | 0 | 3.0591 | 0 | 0 | 17.556499 | 17.795401 | 7.9896 | 0 | 0 | 0 | 17.548 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.0702 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 224 | 626.60492 | 260 | 584.11108 | 69 | 30.342129 | 1.833333 | 1.992906 | 0.181542 | 7,362 | 7.782241 | 38.6348 | 27 | 3.274455 | 0.203163 | 115,524.8 | 201.00581 | 254.78195 | 97.333336 | 30,735 | 50,850.223 | 59.545456 | 15 | 31,472 | 85,222.664 | 334.63635 | 224 | 4,868 | 268 | 69.438797 | 6.77676 | 2.423545 | 1,396 | 666 | 15.136364 | 2.012397 | 25.025824 | 14.537569 | 10.841084 | 7.472098 | 4.983784 | 3.101207 | 0.568769 | 0.30931 | 0.166786 | 0.090025 | 0.047921 | 0.025843 | 6,521.4941 | 373.61877 | 5.740861 | 1,044 | 0.92793 | 10 | 4.666667 | 3.888889 | 2.823889 | 1.826945 | 1.32585 | 0.909793 | 0.820137 | 0.552199 | 0.509752 | 0.212766 | 0.071795 | 0.056361 | 0.040926 | 0.026477 | 0.018415 | 0.012463 | 0.011235 | 0.007564 | 0.00718 | 0.458002 | 40,619 | 105.68769 | 201.00581 | 136.38181 | 0 | 0 | 24.916666 | 34 | 102 | 0 | 0 | 72 | 28 | 0 | 0 | 54 | 0 | 0 | 80 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,089.8311 | 6,117.2778 | 6,087.3994 | 8,009.5728 | 8,526.4883 | 1.711998 | 1.705596 | 1.712437 | 1.318021 | 1.24148 | 20 | 10 | 1 | 1.421053 | 32.302391 | 21.375633 | 19.403559 | 15.572617 | 12.457928 | 9.025252 | 31.802389 | 21.086958 | 18.99531 | 15.310428 | 12.238512 | 8.517236 | 0.722782 | 0.448659 | 0.292236 | 0.184463 | 0.117678 | 0.074063 | 5.059804 | 446.79453 | 37.161797 | 18.19709 | 15.412457 | 15.369013 | 0.576732 | 0.332592 | 0.177969 | 0.101448 | 110.11111 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 47 | 21 | 23 | 4 | 2 | 0.5 | 2 | 44 | -21 | 0.477273 | -2 | 0.095238 | 762.46765 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 760.68671 | 77.625069 | 102.43847 | 97.218269 | 21.378819 | 9.047772 | 18.342506 | 4.298225 | 0 | 35.550434 | 396.56808 | 28.171394 | 35.318058 | 43.034393 | 0 | 0 | 58.822159 | 83.637657 | 210.14308 | 217.76422 | 35.014828 | 0 | 15.87979 | 0 | 34.682064 | 593 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC(C)C)N | BACE_594 | 1 | null | 7.522879 | 389.45361 | 1.4764 | 5 | 0 | 5 | 29 | 0 | 1 | 4 | 102.29 | 65.084999 | 111.5717 | 50.265999 | 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 | 1 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 1 | 0 | 0 | 9 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 13.2318 | 0 | 2.5903 | 0 | 0 | 29.3472 | 2.1834 | 0 | 0 | 2.2097 | 7.8465 | 0 | -0.3387 | 0 | 9.4267 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5107 | 17.4559 | 2.8708 | 0 | 3.5855 | 0 | 0 | 0 | 16.6021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4106 | 0 | 2.5903 | 0 | 0 | 3.2608 | 2.1834 | 0 | 0 | 1.1049 | 1.9616 | 0 | -0.3387 | 0 | 9.4267 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5107 | 5.8186 | 2.8708 | 0 | 3.5855 | 0 | 0 | 0 | 16.6021 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 404 | 192 | 436 | 50 | 20.977865 | 1.901639 | 2.061378 | 0.218333 | 2,099 | 5.169951 | 26.81222 | 24 | 2.684341 | 0.205285 | 754.4541 | 118.5668 | 143.59323 | 62.5 | 9,060 | 14,732 | 26.252081 | 11 | 9,326 | 24,117 | 144.75862 | 94 | 1,472 | 114 | 27.897764 | 6.387458 | 2.514176 | 611 | 285 | 9.827586 | 1.419738 | 16.64949 | 9.438878 | 7.597437 | 5.017529 | 3.347117 | 2.151265 | 0.57412 | 0.294965 | 0.161648 | 0.076023 | 0.040327 | 0.020295 | 1,657.3334 | 141.70856 | 3.321368 | 900 | 0.884895 | 7 | 4.222222 | 3.173611 | 1.736111 | 1.414167 | 0.963537 | 0.618977 | 0.434414 | 0.174074 | 0.107234 | 0.21875 | 0.089835 | 0.063472 | 0.033387 | 0.027196 | 0.021899 | 0.015097 | 0.011741 | 0.006963 | 0.008936 | 0.488338 | 7,996 | 70.219849 | 118.5668 | 87.416779 | 0 | 0 | 15.25 | 123 | 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,657.3163 | 1,658.6031 | 1,657.5148 | 1,960.5984 | 2,044.0299 | 1.949668 | 1.948259 | 1.949451 | 1.671213 | 1.609084 | 13 | 7 | 0.857143 | 1.543737 | 20.595648 | 13.913558 | 12.968822 | 11.10692 | 8.771689 | 6.700545 | 20.595648 | 13.913558 | 12.968822 | 11.10692 | 8.771689 | 6.114479 | 0.710195 | 0.434799 | 0.275932 | 0.168287 | 0.105683 | 0.063692 | 3.829986 | 273.7338 | 22.203125 | 9.24038 | 7.5712 | 7.074666 | 0.590458 | 0.352883 | 0.19921 | 0.114034 | 65.083336 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 32 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.758621 | -1.636364 | 0.181818 | 471.27878 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 471.27878 | 51.283855 | 28.213524 | 132.00191 | 43.68758 | 18.911983 | 13.263793 | 0 | 0 | 0 | 183.91614 | 0 | 32.578724 | 28.590353 | 11.977283 | 0 | 46.35144 | 11.775579 | 165.72179 | 118.93403 | 44.097675 | 3.271739 | 7.98017 | 0 | 0 | 594 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CCC(C)C)N | BACE_595 | 1 | null | 7.522879 | 403.48019 | 1.8651 | 5 | 0 | 6 | 30 | 0 | 1 | 4 | 102.29 | 66.584999 | 116.2495 | 52.101002 | 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 | 1 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 2 | 0 | 0 | 9 | 1 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 13.5772 | 0 | 5.7527 | 0 | 0 | 29.621 | 2.4315 | 0 | 0 | 2.2598 | 7.9504 | 0 | -0.3174 | 0 | 9.4857 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5684 | 17.615 | 2.9003 | 0 | 3.667 | 0 | 0 | 0 | 16.7295 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5257 | 0 | 2.8763 | 0 | 0 | 3.2912 | 2.4315 | 0 | 0 | 1.1299 | 1.9876 | 0 | -0.3174 | 0 | 9.4857 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5684 | 5.8717 | 2.9003 | 0 | 3.667 | 0 | 0 | 0 | 16.7295 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 408 | 196 | 440 | 51 | 21.671013 | 1.904762 | 2.059302 | 0.214813 | 2,361 | 5.427586 | 27.748547 | 24 | 2.834197 | 0.209404 | 825.26483 | 123.27105 | 151.00406 | 64.5 | 10,140 | 16,198 | 29.746666 | 11 | 10,423 | 25,948 | 157.39999 | 102 | 1,662 | 134 | 28.359169 | 6.431356 | 2.513332 | 667 | 312 | 10.4 | 1.68 | 17.356596 | 9.938878 | 7.927145 | 5.400871 | 3.385908 | 2.304776 | 0.578553 | 0.301178 | 0.165149 | 0.08061 | 0.040794 | 0.021341 | 1,887.2 | 156.23254 | 3.583451 | 900 | 0.903534 | 7 | 4.444445 | 2.923611 | 1.861111 | 1.365278 | 1.033832 | 0.556477 | 0.427855 | 0.304707 | 0.086726 | 0.212121 | 0.092593 | 0.057326 | 0.035791 | 0.025283 | 0.021996 | 0.013912 | 0.011259 | 0.009829 | 0.004818 | 0.48011 | 9,478 | 72.338486 | 123.27105 | 90.416779 | 0 | 0 | 15.75 | 123 | 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,884.5281 | 1,885.9573 | 1,884.748 | 2,220.6509 | 2,313.2737 | 1.89632 | 1.89496 | 1.896112 | 1.627235 | 1.566928 | 14 | 7 | 1 | 1.513934 | 21.302753 | 14.413558 | 13.31047 | 11.454448 | 8.722171 | 6.936569 | 21.302753 | 14.413558 | 13.31047 | 11.454448 | 8.722171 | 6.350502 | 0.710092 | 0.436774 | 0.277301 | 0.170962 | 0.105086 | 0.064801 | 3.93853 | 283.60831 | 23.168043 | 9.868055 | 8.138409 | 7.620785 | 0.588553 | 0.349986 | 0.191495 | 0.113601 | 66.583336 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 33 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.733333 | -1.636364 | 0.181818 | 497.64304 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 497.64304 | 55.733219 | 28.213524 | 132.00191 | 43.68758 | 18.911983 | 13.263793 | 0 | 0 | 0 | 205.83102 | 0 | 32.578724 | 28.590353 | 11.977283 | 0 | 46.35144 | 16.224941 | 187.63667 | 118.93403 | 44.097675 | 3.271739 | 7.98017 | 0 | 0 | 595 |
Fc1ccc(cc1-c1cccnc1F)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | BACE_596 | 1 | null | 7.522879 | 396.39331 | 2.0565 | 4 | 0 | 4 | 29 | 0 | 1 | 4 | 89.400002 | 76.085999 | 105.17 | 47.667 | 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 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 1 | 0 | 0 | 8 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 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 | 7.7193 | 0 | 2.1855 | 0 | 0 | 21.992399 | 0 | 0 | 0 | 1.6553 | 4.6101 | 0 | -0.7157 | 0 | 9.1337 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1178 | 10.6678 | 2.6104 | 0 | 3.1385 | 0 | 0 | 0 | 16.0916 | 0 | 0 | 0 | 0 | 33.473598 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8597 | 0 | 2.1855 | 0 | 0 | 2.749 | 0 | 0 | 0 | 0.8276 | 0.7684 | 0 | -0.7157 | 0 | 9.1337 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1178 | 5.3339 | 2.6104 | 0 | 3.1385 | 0 | 0 | 0 | 16.0916 | 0 | 0 | 0 | 0 | 16.736799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 490 | 198 | 486 | 54 | 20.690184 | 1.860963 | 2.04103 | 0.219846 | 2,007 | 4.94335 | 26.512619 | 25 | 2.593585 | 0.194511 | 911.86182 | 120.83427 | 142.4015 | 65 | 8,658 | 15,828 | 23.048752 | 12 | 8,878 | 29,133 | 138.41379 | 93 | 1,317 | 107 | 48.540592 | 6.591932 | 2.784337 | 574 | 268 | 9.24138 | 1.231867 | 15.803504 | 8.954668 | 6.665684 | 5.048459 | 3.217791 | 2.132922 | 0.544948 | 0.279833 | 0.138868 | 0.072121 | 0.036986 | 0.018875 | 1,564.8 | 133.7966 | 3.139126 | 900 | 0.8395 | 7 | 5.111111 | 3.548611 | 2.305556 | 1.476389 | 1.214875 | 0.737032 | 0.403164 | 0.210015 | 0.066014 | 0.21875 | 0.106481 | 0.065715 | 0.042695 | 0.027341 | 0.02531 | 0.01714 | 0.011199 | 0.009546 | 0.006601 | 0.524178 | 7,240 | 71.565559 | 120.83427 | 88.396103 | 0 | 0 | 16.5 | 79 | 27 | 0 | 0 | 86 | 0 | 0 | 0 | 0 | 0 | 0 | 15 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,557.9286 | 1,560.0737 | 1,556.1605 | 1,902.9841 | 2,010.5511 | 2.056459 | 2.054135 | 2.05817 | 1.735207 | 1.657596 | 12 | 6 | 1 | 1.606288 | 20.758783 | 13.879083 | 12.802532 | 11.834092 | 8.935053 | 7.152845 | 20.758783 | 13.879083 | 12.802532 | 11.834092 | 8.935053 | 6.566778 | 0.71582 | 0.433721 | 0.266719 | 0.169058 | 0.102702 | 0.063755 | 3.732625 | 280.06549 | 22.089745 | 8.788465 | 6.433448 | 6.694308 | 0.597026 | 0.378983 | 0.206136 | 0.118923 | 76.083336 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 32 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.758621 | -1.636364 | 0.181818 | 431.99335 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 431.99335 | 42.385132 | 36.793522 | 101.03584 | 32.765686 | 18.911983 | 23.455391 | 0 | 0 | 25.797289 | 150.84853 | 0 | 32.578724 | 36.923801 | 29.752501 | 0 | 8.579997 | 47.271969 | 112.92645 | 118.93403 | 25.751898 | 3.271739 | 16.002243 | 0 | 0 | 596 |
s1cc(cc1)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2F)c(F)cc1 | BACE_598 | 1 | null | 7.522879 | 384.4025 | 2.8258 | 3 | 0 | 3 | 27 | 0 | 1 | 4 | 99.82 | 71.418999 | 98.449203 | 46.833 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 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 | 3.4643 | 0 | 0 | 0 | 0 | 24.5154 | 0 | 0 | 0 | 1.5586 | 4.3844 | 0 | -0.7079 | 0 | 8.9375 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9226 | 4.6166 | 2.5368 | 0 | 0 | 0 | 0 | 0 | 15.5985 | 0 | 0 | 0 | 0 | 32.883801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.2194 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.4643 | 0 | 0 | 0 | 0 | 2.7239 | 0 | 0 | 0 | 0.7793 | 0.7307 | 0 | -0.7079 | 0 | 8.9375 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9226 | 4.6166 | 2.5368 | 0 | 0 | 0 | 0 | 0 | 15.5985 | 0 | 0 | 0 | 0 | 16.4419 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.2194 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 444.44446 | 186 | 432 | 50 | 19.591572 | 1.894737 | 2.065999 | 0.225926 | 1,635 | 4.65812 | 24.891632 | 24 | 2.389173 | 0.196653 | 318.58438 | 109.47936 | 129.03351 | 60 | 7,152 | 12,802.667 | 18.92181 | 11 | 7,392 | 23,197 | 121.11111 | 83 | 1,029 | 84 | 45.254097 | 6.491748 | 2.680587 | 478 | 221 | 8.185185 | 1.155007 | 14.187569 | 8.019674 | 6.093005 | 4.612395 | 2.940983 | 1.93652 | 0.525466 | 0.267322 | 0.1354 | 0.069885 | 0.035866 | 0.018443 | 1,264.9333 | 115.76035 | 3.036102 | 900 | 0.801967 | 6 | 4.888889 | 3.326389 | 2.010556 | 1.309722 | 0.981315 | 0.608525 | 0.314468 | 0.11439 | 0.029383 | 0.2 | 0.108642 | 0.066528 | 0.039423 | 0.026194 | 0.024533 | 0.017898 | 0.010482 | 0.006729 | 0.007346 | 0.500429 | 5,582 | 66.169556 | 109.47936 | 86.738495 | 0 | 0 | 14.944445 | 30 | 17 | 24 | 0 | 52 | 0 | 0 | 0 | 0 | 5 | 0 | 15 | 0 | 0 | 0 | 0 | 0 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,258.2738 | 1,270.2733 | 1,256.5758 | 1,513.9827 | 1,586.8329 | 2.065522 | 2.048628 | 2.067565 | 1.770747 | 1.706001 | 10 | 5 | 1 | 1.603018 | 19.534986 | 13.447231 | 12.497554 | 11.57404 | 8.667078 | 7.483994 | 19.181435 | 12.947231 | 11.999662 | 11.070685 | 8.358483 | 6.089875 | 0.710423 | 0.431574 | 0.266659 | 0.167738 | 0.101933 | 0.064104 | 3.600581 | 254.68959 | 20.646908 | 8.252837 | 6.178853 | 6.310947 | 0.59804 | 0.379869 | 0.211568 | 0.119691 | 71.416664 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.814815 | -1.636364 | 0.181818 | 375.31247 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 375.31247 | 25.618038 | 45.37352 | 87.718468 | 25.679268 | 18.911983 | 23.455391 | 0 | 0 | 25.797289 | 122.75853 | 0 | 30.791382 | 36.923801 | 34.157532 | 0 | 8.579997 | 60.303616 | 62.670864 | 96.859406 | 25.751898 | 3.271739 | 16.002243 | 0 | 0 | 598 |
Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | BACE_599 | 1 | null | 7.522879 | 352.4053 | 3.1845 | 3 | 0 | 1 | 26 | 0 | 1 | 4 | 71.580002 | 62.168999 | 98.067802 | 43.966999 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 3 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 13.5038 | 0 | 5.1762 | 0 | 0 | 19.561399 | 0 | 0 | 0 | 2.5701 | 8.266501 | 0 | 1.6892 | 0 | 9.4747 | 0 | 0 | 0 | 0 | 0 | 0 | 6.752 | 5.0188 | 2.9971 | 0 | 0 | 0 | 0 | 0 | 16.695299 | 0 | 0 | 0 | 0 | 16.758301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5013 | 0 | 2.5881 | 0 | 0 | 3.2602 | 0 | 0 | 0 | 1.285 | 1.6533 | 0 | 0.8446 | 0 | 9.4747 | 0 | 0 | 0 | 0 | 0 | 0 | 6.752 | 5.0188 | 2.9971 | 0 | 0 | 0 | 0 | 0 | 16.695299 | 0 | 0 | 0 | 0 | 16.758301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 378 | 185 | 391 | 50 | 18.492958 | 1.835294 | 2.036571 | 0.23254 | 1,470 | 4.523077 | 24.056427 | 26 | 2.410986 | 0.199645 | 944.4173 | 104.67778 | 122.44058 | 56.5 | 6,441 | 10,723 | 18.775148 | 12 | 6,624 | 17,930 | 113.07692 | 78 | 912 | 82 | 33.661987 | 6.166176 | 2.287092 | 458 | 212 | 8.153846 | 1.165681 | 15.083519 | 8.612817 | 7.925911 | 5.336421 | 4.140798 | 2.708484 | 0.580135 | 0.296994 | 0.172302 | 0.083382 | 0.047055 | 0.025313 | 1,031.0571 | 97.795052 | 2.593489 | 1,050 | 0.890981 | 8 | 4.666667 | 3.798611 | 2.365 | 1.518056 | 0.860499 | 0.493091 | 0.430359 | 0.129066 | 0.049383 | 0.275862 | 0.101449 | 0.075972 | 0.049271 | 0.033735 | 0.024586 | 0.01761 | 0.017932 | 0.008067 | 0.012346 | 0.604483 | 4,945 | 64.228279 | 104.67778 | 76.59079 | 0 | 0 | 13.75 | 30 | 17 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,187.1846 | 1,188.2354 | 1,186.4122 | 1,366.817 | 1,421.0927 | 1.993275 | 1.991821 | 1.994193 | 1.769768 | 1.714266 | 10 | 5 | 1 | 1.611809 | 18.689871 | 12.233618 | 12.472778 | 10.473298 | 8.890039 | 6.596656 | 18.689871 | 12.233618 | 12.472778 | 10.473298 | 8.890039 | 6.396672 | 0.718841 | 0.421849 | 0.271147 | 0.163645 | 0.101023 | 0.062712 | 3.481538 | 245.60454 | 19.265984 | 6.773353 | 5.272167 | 5.01905 | 0.614469 | 0.36831 | 0.204409 | 0.119521 | 62.166668 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 29 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.769231 | -2 | 0.1 | 412.11942 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 412.11942 | 54.84317 | 29.815197 | 66.194153 | 10.921895 | 18.911983 | 17.775217 | 0 | 0 | 8.022072 | 205.63573 | 0 | 30.791382 | 19.148586 | 18.222477 | 0 | 37.771442 | 34.339153 | 167.6427 | 64.572937 | 20.071724 | 3.556777 | 16.002243 | 0 | 0 | 599 |
Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | BACE_600 | 1 | null | 7.522879 | 368.85989 | 3.2594 | 3 | 0 | 1 | 26 | 0 | 1 | 4 | 71.580002 | 58.279999 | 101.6415 | 46.028 | 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 | 1 | 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 | 0 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 13.6395 | 0 | 5.3215 | 0 | 0 | 20.2801 | 0 | 0 | 0 | 2.6993 | 10.5684 | 0 | 1.8424 | 0 | 9.520001 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8247 | 5.6045 | 3.0536 | 0 | 0 | 0 | 0 | 0 | 16.751801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4341 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5465 | 0 | 2.6607 | 0 | 0 | 3.38 | 0 | 0 | 0 | 1.3496 | 2.1137 | 0 | 0.9212 | 0 | 9.520001 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8247 | 5.6045 | 3.0536 | 0 | 0 | 0 | 0 | 0 | 16.751801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.4341 | 0 | 0 | 0 | 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 | 329.60495 | 184 | 363.11111 | 49 | 18.492958 | 1.835294 | 2.036571 | 0.23254 | 1,489 | 4.581539 | 24.12837 | 26 | 2.420278 | 0.202902 | 911.41211 | 104.20873 | 122.75436 | 55.333332 | 6,522 | 9,898.8887 | 19.27219 | 12 | 6,712 | 15,135.333 | 114.53846 | 79 | 924 | 84 | 27.006903 | 6.14287 | 2.196498 | 460 | 213 | 8.192308 | 1.207101 | 15.083519 | 8.596768 | 7.975973 | 5.304537 | 4.12119 | 2.706996 | 0.580135 | 0.29644 | 0.173391 | 0.084199 | 0.04737 | 0.025299 | 1,040.5571 | 98.696114 | 2.648183 | 1,050 | 0.889321 | 8.5 | 4.444445 | 3.548611 | 2.445 | 1.545833 | 0.718458 | 0.567744 | 0.316972 | 0.249383 | 0.049383 | 0.293103 | 0.096618 | 0.072421 | 0.052021 | 0.034352 | 0.020527 | 0.021836 | 0.013207 | 0.015586 | 0.006173 | 0.619673 | 5,093 | 63.962914 | 104.20873 | 78.845047 | 0 | 0 | 12.916667 | 30 | 17 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,191.6747 | 1,203.1615 | 1,191.4098 | 1,342.3291 | 1,374.6149 | 1.983999 | 1.970484 | 1.984284 | 1.790482 | 1.753394 | 10 | 5 | 1 | 1.592437 | 19.189871 | 12.505456 | 12.987288 | 10.595786 | 9.046676 | 6.818121 | 18.689871 | 12.216782 | 12.57904 | 10.333597 | 8.79324 | 6.40406 | 0.718841 | 0.421268 | 0.273457 | 0.164025 | 0.101072 | 0.062785 | 3.498941 | 244.37987 | 19.758524 | 7.054617 | 5.735649 | 5.361108 | 0.614973 | 0.361298 | 0.20041 | 0.120728 | 58.277779 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 29 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.769231 | -2 | 0.1 | 417.48807 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 417.48807 | 54.84317 | 21.235199 | 76.956314 | 21.84379 | 18.911983 | 1.91697 | 0 | 0 | 0 | 221.78065 | 0 | 40.23315 | 9.706819 | 0.447259 | 0 | 64.67852 | 25.759155 | 178.56459 | 66.489906 | 20.071724 | 3.556777 | 7.98017 | 0 | 0 | 600 |
Fc1ncccc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccc(OC(F)F)cc1 | BACE_601 | 1 | null | 7.52 | 487.42459 | 4.6991 | 4 | 0 | 5 | 35 | 0 | 1 | 5 | 76.099998 | 100.669 | 117.2673 | 54.341999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 2 | 0 | 0 | 11 | 1 | 0 | 0 | 2 | 6 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 1.0922 | 0 | 0 | 32.1656 | -2.3658 | 0 | 0 | 2.1152 | 6.7299 | 0 | -2.9155 | 0 | 9.2781 | 0 | 0 | 0 | 0 | 0 | 0 | 12.2109 | 4.8695 | 2.4546 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9629 | 0 | 0 | 0 | 81.5205 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.5461 | 0 | 0 | 2.9241 | -2.3658 | 0 | 0 | 1.0576 | 1.1216 | 0 | -1.4577 | 0 | 9.2781 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1054 | 4.8695 | 2.4546 | 0 | 0 | 0 | 0 | 0 | 0 | 5.9629 | 0 | 0 | 0 | 16.3041 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 666 | 238 | 593 | 64 | 25.542213 | 1.909091 | 2.074619 | 0.197866 | 3,443 | 5.786555 | 31.275181 | 31 | 2.853069 | 0.189615 | 2,043.8618 | 157.71779 | 183.99211 | 81 | 14,933 | 29,960 | 37.248981 | 14 | 15,618 | 62,278 | 196.74286 | 125 | 2,511 | 167 | 69.053001 | 6.418229 | 4.365708 | 800 | 370 | 10.571428 | 1.64898 | 18.006693 | 10.519362 | 8.087802 | 5.83537 | 4.258207 | 2.648178 | 0.514477 | 0.269727 | 0.137081 | 0.072042 | 0.03802 | 0.01919 | 2,560.5977 | 240.67857 | 3.165075 | 6,264 | 0.809182 | 9.5 | 5.333334 | 3.986111 | 2.623889 | 1.660556 | 1.369841 | 0.999185 | 0.651581 | 0.515949 | 0.317621 | 0.24359 | 0.090395 | 0.062283 | 0.039163 | 0.02442 | 0.023218 | 0.017227 | 0.011431 | 0.010749 | 0.009926 | 0.522476 | 14,450 | 89.273079 | 157.71779 | 107.18872 | 0 | 0 | 21 | 47 | 39 | 0 | 0 | 186 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 100 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,673.762 | 2,678.6462 | 2,668.2412 | 3,504.8906 | 3,753.7563 | 1.79758 | 1.794994 | 1.800145 | 1.432621 | 1.353998 | 14 | 7 | 1 | 1.407607 | 24.794317 | 16.693144 | 16.367544 | 13.203747 | 11.520336 | 8.659865 | 24.794317 | 16.693144 | 16.367544 | 13.203747 | 11.520336 | 8.459881 | 0.708409 | 0.428029 | 0.277416 | 0.163009 | 0.10286 | 0.063608 | 4.236943 | 367.59641 | 26.318464 | 10.461506 | 8.348844 | 7.866593 | 0.598658 | 0.34511 | 0.196208 | 0.117049 | 100.66666 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 39 | 27 | 29 | 5 | 3 | 0.6 | 1.666667 | 55 | -26 | 0.771429 | -1.925926 | 0.111111 | 483.24554 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 483.24554 | 26.223045 | 79.693512 | 58.573189 | 19.400335 | 64.655746 | 22.840405 | 36.036945 | 0 | 8.022072 | 167.80029 | 0 | 32.311829 | 55.185532 | 54.259418 | 0 | 42.899986 | 50.148827 | 34.793106 | 151.82516 | 44.830635 | 3.271739 | 8.022072 | -1.273525 | 6.970751 | 601 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCc1ccccc1)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | BACE_603 | 1 | null | 7.508638 | 721.83301 | 3.8188 | 6 | 3 | 15 | 51 | 1 | 3 | 5 | 142.52 | 127.42 | 190.14799 | 88.413002 | 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 | 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 | 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 | 8 | 0 | 0 | 15 | 2 | 0 | 0 | 2 | 9 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 2 | 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 | 7.9114 | 0 | 17.939301 | 0 | 0 | 51.707001 | 1.7305 | 0 | 0 | 3.0054 | 15.4901 | 0 | 0 | 0 | 0 | 4.8934 | 0 | 5.8528 | 0 | 0 | 0 | 6.5731 | 0 | 3.3199 | 0 | 0 | 0 | 0 | 17.9025 | 53.696201 | 16.3678 | 0 | 0 | 0 | 35.728901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8008 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.9557 | 0 | 2.2424 | 0 | 0 | 3.4471 | 0.8653 | 0 | 0 | 1.5027 | 1.7211 | 0 | 0 | 0 | 0 | 4.8934 | 0 | 5.8528 | 0 | 0 | 0 | 6.5731 | 0 | 3.3199 | 0 | 0 | 0 | 0 | 17.9025 | 17.898701 | 8.1839 | 0 | 0 | 0 | 17.864401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8008 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 262 | 741.02368 | 301 | 622.9231 | 79 | 36.174988 | 1.894737 | 2.032595 | 0.166263 | 11,068 | 8.680784 | 43.551376 | 32 | 3.418784 | 0.194831 | 76,185.016 | 246.40419 | 308.55566 | 111.66666 | 47,060 | 78,091.234 | 78.70665 | 16 | 49,341 | 135,151.08 | 434.03922 | 292 | 7,244 | 339 | 85.232697 | 6.995187 | 5.440116 | 1,817 | 853 | 16.725491 | 2.251442 | 28.895077 | 17.342743 | 13.245456 | 9.276076 | 6.50088 | 3.570949 | 0.56657 | 0.315323 | 0.174282 | 0.098682 | 0.055092 | 0.030008 | 9,790.333 | 642.0993 | 6.245069 | 7,776 | 0.945968 | 12 | 5.333334 | 3.75 | 2.613333 | 2.125 | 1.670204 | 0.866319 | 0.941547 | 0.6975 | 0.607693 | 0.218182 | 0.070175 | 0.047468 | 0.034386 | 0.027244 | 0.019421 | 0.00952 | 0.010822 | 0.007665 | 0.006397 | 0.444883 | 67,241 | 124.76579 | 246.40419 | 163.09299 | 0 | 0 | 28.777779 | 39 | 164 | 23 | 0 | 74 | 0 | 0 | 0 | 141 | 39 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8,849.4316 | 8,997.8467 | 8,847.6885 | 12,300.516 | 13,080.213 | 1.545841 | 1.520138 | 1.545993 | 1.127252 | 1.063336 | 22 | 11 | 1 | 1.241496 | 36.631893 | 25.321486 | 23.752447 | 18.816164 | 15.528877 | 9.879354 | 36.381893 | 24.500372 | 22.447762 | 17.713701 | 14.512396 | 9.256228 | 0.71337 | 0.445461 | 0.295365 | 0.188444 | 0.122986 | 0.077783 | 5.647719 | 547.94519 | 42.523411 | 21.058912 | 18.715631 | 17.55876 | 0.580019 | 0.329226 | 0.171754 | 0.091903 | 126.97222 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 51 | 55 | 30 | 30 | 5 | 5 | 1 | 1 | 55 | -25 | 0.588235 | -1.666667 | 0.166667 | 853.95837 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 852.17743 | 73.939156 | 145.56862 | 119.10977 | 9.751966 | 24.517574 | 21.1099 | 0 | 0 | 35.550434 | 424.41095 | 28.171394 | 17.938335 | 54.112717 | 33.175568 | 11.863713 | 60.059982 | 88.436226 | 193.78992 | 284.06973 | 41.797222 | 0 | 15.87979 | 0 | 24.663788 | 603 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)C)C(O)C1[NH2+]CC(O)C1 | BACE_605 | 1 | null | 7.508638 | 525.60852 | -0.5844 | 5 | 5 | 10 | 37 | 0 | 7 | 3 | 135.58 | 100.25 | 130.2972 | 55.991001 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 3 | 6 | 0 | 0 | 3 | 3 | 0 | 1 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 3 | 0 | 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 | 18.193501 | 0 | 15.1596 | 0 | 0 | 8.0554 | 7.65 | 0 | 0 | 4.3448 | 2.6436 | 0 | 0.6806 | 0 | 0 | 4.7623 | 0 | 11.9627 | 0 | 0 | 0 | 0 | 0 | 3.9608 | 0 | 0 | 0 | 0 | 33.668098 | 54.783798 | 0 | 0 | 0 | 0 | 35.2131 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5484 | 0 | 2.5266 | 0 | 0 | 2.6851 | 1.275 | 0 | 0 | 1.4483 | 0.8812 | 0 | 0.6806 | 0 | 0 | 4.7623 | 0 | 5.9813 | 0 | 0 | 0 | 0 | 0 | 3.9608 | 0 | 0 | 0 | 0 | 16.834 | 18.261299 | 0 | 0 | 0 | 0 | 17.606501 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 543 | 227 | 470 | 61 | 23.986021 | 1.714286 | 1.912231 | 0.204184 | 4,375 | 6.569069 | 33.219574 | 25 | 2.835608 | 0.203914 | 273,885.28 | 161.2282 | 201.56873 | 84 | 17,984 | 31,114 | 37.850986 | 15 | 17,963 | 53,188 | 236.48648 | 165 | 2,645 | 142 | 78.052971 | 6.505798 | 2.451396 | 875 | 425 | 11.486486 | 1.690285 | 21.838457 | 12.921248 | 10.498634 | 7.900897 | 4.981987 | 3.554102 | 0.590229 | 0.331314 | 0.184187 | 0.106769 | 0.057264 | 0.034506 | 3,911.8 | 178.87006 | 5.251825 | 150 | 0.993942 | 11 | 5.555556 | 4.354167 | 2.793333 | 1.789167 | 1.040816 | 0.979238 | 0.621835 | 0.54284 | 0.404246 | 0.282051 | 0.097466 | 0.07138 | 0.043646 | 0.028858 | 0.017945 | 0.016053 | 0.010721 | 0.010644 | 0.008788 | 0.578764 | 20,631 | 88.630775 | 161.2282 | 110.63126 | 0 | 0 | 22.5 | 33 | 114 | 0 | 0 | 70 | 0 | 0 | 0 | 80 | 0 | 0 | 100 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,887.5952 | 3,893.5088 | 3,885.8457 | 5,130.5889 | 5,479.2798 | 1.933527 | 1.930699 | 1.934058 | 1.473743 | 1.38281 | 14 | 7 | 1 | 1.726125 | 27.490835 | 17.371954 | 16.520416 | 13.256485 | 10.09134 | 7.460123 | 27.490835 | 17.371954 | 16.520416 | 13.256485 | 10.09134 | 6.818297 | 0.742996 | 0.445435 | 0.289832 | 0.179142 | 0.115992 | 0.073315 | 4.32945 | 357.58264 | 31.410538 | 13.493896 | 11.113355 | 11.45542 | 0.594723 | 0.350538 | 0.188654 | 0.101812 | 100.25 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 39 | 16 | 16 | 3 | 3 | 1 | 1 | 29 | -13 | 0.432432 | -1.625 | 0.1875 | 692.41675 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 690.6358 | 89.501717 | 53.480595 | 138.86769 | 0 | 2.646255 | 11.360349 | 0 | 0 | 35.550434 | 361.00974 | 35.057926 | 60.594009 | 43.034393 | 0 | 0 | 25.06081 | 37.318661 | 293.09503 | 98.351089 | 34.923889 | 7.98017 | 32.336994 | 0 | 24.663788 | 605 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1 | BACE_606 | 1 | null | 7.508638 | 362.78589 | 1.7018 | 4 | 1 | 3 | 25 | 0 | 1 | 3 | 89.599998 | 65.029999 | 90.693802 | 41.842999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 2 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 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 | 3.9683 | 0 | 3.2871 | 0 | 0 | 16.194599 | 0 | 0 | 0 | 1.9151 | 5.5973 | 0 | 0.1795 | 0 | 9.0919 | 0 | 0 | 4.3358 | 0 | 0 | 0 | 6.4158 | 5.1146 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5486 | 7.987 | 0 | 0 | 0 | 17.452299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8107 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.9683 | 0 | 1.6436 | 0 | 0 | 2.6991 | 0 | 0 | 0 | 0.9575 | 1.1195 | 0 | 0.1795 | 0 | 9.0919 | 0 | 0 | 4.3358 | 0 | 0 | 0 | 6.4158 | 5.1146 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5486 | 7.987 | 0 | 0 | 0 | 17.452299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8107 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 132 | 387.60495 | 154 | 368.11111 | 40 | 17.394346 | 1.840491 | 2.00526 | 0.239771 | 1,558 | 5.193333 | 24.152281 | 19 | 2.732879 | 0.244268 | 288.13885 | 91.406586 | 120.16141 | 55.833332 | 6,667 | 11,589.556 | 20.0256 | 9 | 6,789 | 20,108.334 | 124.64 | 90 | 866 | 97 | 38.538746 | 6.325887 | 2.202702 | 540 | 255 | 10.2 | 1.488 | 13.422518 | 7.521633 | 5.880201 | 3.787928 | 2.594844 | 1.283485 | 0.536901 | 0.278579 | 0.150774 | 0.077305 | 0.041852 | 0.021041 | 1,240.3334 | 82.913193 | 4.235058 | 216 | 0.835737 | 7 | 3.777778 | 2.25 | 1.626667 | 0.888889 | 0.527347 | 0.432292 | 0.271101 | 0.134375 | 0.152535 | 0.259259 | 0.096866 | 0.05625 | 0.045185 | 0.027778 | 0.018184 | 0.017292 | 0.012323 | 0.006719 | 0.010895 | 0.539856 | 6,149 | 56.208687 | 91.406586 | 78.375725 | 0 | 0 | 14.166667 | 35 | 42 | 0 | 0 | 23 | 33 | 0 | 0 | 8 | 0 | 0 | 12 | 18 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,195.1848 | 1,207.5492 | 1,194.262 | 1,627.4515 | 1,738.016 | 2.02763 | 2.012603 | 2.02874 | 1.516964 | 1.424488 | 13 | 7 | 0.857143 | 1.563693 | 18.526733 | 12.159504 | 11.759596 | 9.318213 | 7.525636 | 4.803903 | 18.026733 | 11.87083 | 11.351348 | 9.029537 | 7.35897 | 4.589827 | 0.721069 | 0.43966 | 0.29106 | 0.184276 | 0.118693 | 0.075243 | 3.597837 | 205.46854 | 20.139584 | 8.604634 | 7.499287 | 6.93175 | 0.594762 | 0.340217 | 0.175736 | 0.096418 | 65.027779 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | 27 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.72 | -1.666667 | 0.166667 | 389.16992 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 389.16992 | 43.069584 | 37.363598 | 93.285645 | 10.921895 | 12.353073 | 12.281507 | 4.699446 | 0 | 17.775217 | 157.41995 | 10.004236 | 40.498199 | 33.738289 | 0 | 0 | 26.907076 | 53.205711 | 51.12484 | 123.70919 | 42.290913 | 0 | 0 | 7.691464 | 0 | 606 |
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CC(F)(F)C(F)(F)F)Cc1ccccc1)C | BACE_608 | 1 | null | 7.49485 | 603.62439 | 2.1443 | 3 | 3 | 11 | 41 | 1 | 3 | 4 | 116.63 | 122.252 | 139.55051 | 63.458 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 2 | 0 | 6 | 0 | 0 | 8 | 2 | 0 | 0 | 1 | 4 | 2 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 5 | 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 | 8.2352 | 0 | 9.8499 | 0 | 0 | 28.507999 | 1.1038 | 0 | 0 | 0.8222 | 8.1775 | 4.26 | -9.2689 | 0 | 0 | 3.3521 | 0 | 5.5359 | 0 | 0 | 0 | 0 | 0 | 2.9751 | 0 | 3.8608 | 0 | 0 | 16.9252 | 51.379299 | 0 | 0 | 0 | 0 | 79.811897 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8846 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1176 | 0 | 1.6417 | 0 | 0 | 3.5635 | 0.5519 | 0 | 0 | 0.8222 | 2.0444 | 2.13 | -4.6345 | 0 | 0 | 3.3521 | 0 | 5.5359 | 0 | 0 | 0 | 0 | 0 | 2.9751 | 0 | 3.8608 | 0 | 0 | 16.9252 | 17.1264 | 0 | 0 | 0 | 0 | 15.9624 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8846 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 222 | 713.02368 | 264 | 542.9231 | 75 | 27.333973 | 1.75089 | 1.947764 | 0.191271 | 5,812 | 7.087805 | 36.150021 | 32 | 2.889419 | 0.198807 | 820,757.88 | 188.51347 | 230.78198 | 94.166664 | 24,360 | 45,784.383 | 45.645451 | 17 | 24,874 | 86,369.461 | 283.51221 | 197 | 3,547 | 186 | 95.73848 | 6.535178 | 6.969382 | 1,063 | 505 | 12.317073 | 1.870315 | 22.756809 | 13.646494 | 10.906992 | 7.971662 | 5.272688 | 3.727512 | 0.555044 | 0.310148 | 0.162791 | 0.092694 | 0.052727 | 0.028673 | 4,994.7822 | 306.36816 | 5.545592 | 1,140 | 0.930443 | 12 | 6.888889 | 3.604167 | 3.105556 | 2.031389 | 1.560045 | 0.817744 | 0.748299 | 0.823133 | 0.575868 | 0.272727 | 0.102819 | 0.048056 | 0.046352 | 0.030779 | 0.023637 | 0.012777 | 0.012683 | 0.012664 | 0.008469 | 0.562493 | 29,482 | 101.88086 | 188.51347 | 131.05067 | 0 | 0 | 25.527779 | 36 | 92 | 22 | 0 | 182 | 0 | 0 | 0 | 41 | 17 | 0 | 227 | 0 | 0 | 0 | 0 | 0 | 68 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 26 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,745.7617 | 4,857.3931 | 4,739.5708 | 6,441.7915 | 6,813.6343 | 1.786533 | 1.747977 | 1.788051 | 1.344899 | 1.277988 | 15 | 8 | 0.875 | 1.461302 | 30.414562 | 19.963112 | 20.679747 | 16.706781 | 11.516368 | 9.374433 | 30.164562 | 19.141996 | 19.332785 | 15.589075 | 10.744491 | 8.340549 | 0.735721 | 0.435045 | 0.288549 | 0.181268 | 0.107445 | 0.066724 | 4.634557 | 424.4621 | 34.086178 | 13.682879 | 10.376393 | 11.375537 | 0.609785 | 0.355465 | 0.159907 | 0.093487 | 121.80556 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 44 | 19 | 24 | 4 | -1 | -0.25 | -4 | 49 | -25 | 0.463415 | -2.631579 | -0.052632 | 667.08478 | 13.409775 | 0 | 0 | 0 | 0 | 0 | 0 | 653.67505 | 62.846691 | 76.928642 | 113.07536 | 21.277214 | 60.71463 | 0 | 36.036945 | 0 | 0 | 296.20532 | 18.118513 | 17.938335 | 6.779002 | 123.26793 | 0 | 42.899986 | 41.086876 | 203.66588 | 148.16718 | 17.708305 | 6.461371 | 15.87979 | 0 | 25.111656 | 608 |
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(CCCC(C)C)C)c1ccccc1)C | BACE_609 | 1 | null | 7.49485 | 566.77448 | 5.0341 | 3 | 3 | 15 | 40 | 0 | 4 | 3 | 111.7 | 91.584 | 159.6261 | 74.237 | 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 | 1 | 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 | 4 | 0 | 5 | 0 | 0 | 14 | 4 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 19.492201 | 0 | 16.9737 | 0 | 0 | 51.177502 | 8.4607 | 0 | 0 | 1.2408 | 8.5244 | 0 | 0 | 0 | 0 | 5.7015 | 0 | 6.1499 | 0 | 0 | 0 | 0 | 0 | 2.9163 | 0 | 0 | 0 | 0 | 18.295099 | 51.5201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9121 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.873 | 0 | 3.3947 | 0 | 0 | 3.6555 | 2.1152 | 0 | 0 | 1.2408 | 2.1311 | 0 | 0 | 0 | 0 | 5.7015 | 0 | 6.1499 | 0 | 0 | 0 | 0 | 0 | 2.9163 | 0 | 0 | 0 | 0 | 18.295099 | 17.173401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9121 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 449.02368 | 223 | 384.76923 | 58 | 26.928509 | 1.811321 | 1.960526 | 0.192705 | 5,914 | 7.582051 | 36.067688 | 22 | 3.247731 | 0.219893 | 30,148.209 | 172.25432 | 226.68764 | 84.166664 | 24,325 | 35,560.77 | 52.07 | 12 | 24,492 | 51,432.617 | 295.70001 | 204 | 3,668 | 244 | 49.212425 | 6.462719 | 5.426187 | 1,205 | 584 | 14.6 | 2.2 | 24.331469 | 14.735144 | 11.694001 | 7.362587 | 5.140276 | 2.913246 | 0.608287 | 0.350837 | 0.205158 | 0.109889 | 0.061194 | 0.034273 | 5,393.8335 | 228.5831 | 6.217085 | 216 | 1.05251 | 9 | 4.222222 | 3.125 | 2.164444 | 1.604167 | 1.196735 | 0.598958 | 0.538927 | 0.47375 | 0.338741 | 0.214286 | 0.074074 | 0.053879 | 0.03491 | 0.023943 | 0.018411 | 0.010327 | 0.00998 | 0.008614 | 0.006273 | 0.448424 | 32,375 | 92.567627 | 172.25432 | 126.68252 | 0 | 0 | 21.527779 | 18 | 67 | 17 | 0 | 0 | 0 | 0 | 0 | 41 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,923.8022 | 5,035.2305 | 4,924.5161 | 6,299.3306 | 6,531.3521 | 1.924119 | 1.884112 | 1.92383 | 1.50138 | 1.444401 | 19 | 10 | 0.9 | 1.601419 | 29.372746 | 19.93507 | 19.023705 | 13.39464 | 11.152154 | 7.248099 | 29.122746 | 19.040733 | 17.674025 | 12.658937 | 10.286027 | 6.63895 | 0.728069 | 0.453351 | 0.310071 | 0.188939 | 0.122453 | 0.078105 | 4.798217 | 375.92001 | 34.984154 | 17.708544 | 16.242056 | 15.487961 | 0.57631 | 0.309178 | 0.161842 | 0.090175 | 91.138885 | 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 | 761.43616 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 759.65521 | 73.075661 | 136.98862 | 102.3132 | 0 | 4.126243 | 9.368727 | 0 | 0 | 0 | 435.56369 | 18.41943 | 17.938335 | 6.779002 | 33.795429 | -0.87756 | 102.28078 | 67.508011 | 253.395 | 203.94582 | 17.478146 | 0.230159 | 15.87979 | 0 | 24.663788 | 609 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(COC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | BACE_611 | 1 | null | 7.49485 | 610.71118 | 2.9444 | 5 | 3 | 16 | 44 | 0 | 4 | 4 | 104.71 | 108.168 | 162.3045 | 74.473 | 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 | 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 | 8 | 0 | 0 | 12 | 4 | 0 | 0 | 2 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 2 | 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 | 7.7709 | 0 | 20.2479 | 0 | 0 | 42.935799 | 4.6854 | 0 | 0 | 3.2096 | 10.6601 | 0 | 0 | 0 | 0 | 5.0032 | 0 | 6.3078 | 0 | 0 | 0 | 0 | 0 | 4.0858 | 0 | 0 | 0 | 0 | 18.124701 | 38.208302 | 16.805401 | 0 | 0 | 0 | 35.878601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8854 | 0 | 2.531 | 0 | 0 | 3.578 | 1.1713 | 0 | 0 | 1.6048 | 1.7767 | 0 | 0 | 0 | 0 | 5.0032 | 0 | 6.3078 | 0 | 0 | 0 | 0 | 0 | 4.0858 | 0 | 0 | 0 | 0 | 18.124701 | 19.1042 | 8.4027 | 0 | 0 | 0 | 17.939301 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 623 | 252 | 545 | 65 | 30.917492 | 1.885714 | 2.019137 | 0.179845 | 7,319 | 7.736786 | 38.634777 | 25 | 3.206941 | 0.200203 | 12,186.496 | 199.21008 | 254.54808 | 97.5 | 30,760 | 51,502 | 58.303719 | 13 | 31,752 | 88,326 | 332.68182 | 219 | 5,002 | 268 | 69.256943 | 6.946758 | 2.405797 | 1,294 | 615 | 13.977273 | 1.981405 | 25.255157 | 14.9836 | 11.256925 | 8.039203 | 5.476043 | 3.4316 | 0.573981 | 0.3188 | 0.178681 | 0.101762 | 0.057643 | 0.034316 | 6,658.2334 | 381.45261 | 5.531751 | 1,080 | 0.9564 | 9 | 4.222222 | 3.319444 | 2.196667 | 1.625556 | 1.142857 | 0.895018 | 0.766471 | 0.510949 | 0.453935 | 0.191489 | 0.067019 | 0.051068 | 0.034323 | 0.02463 | 0.016097 | 0.011188 | 0.009581 | 0.006636 | 0.005973 | 0.412031 | 39,529 | 104.23286 | 199.21008 | 134.82581 | 0 | 0 | 25.25 | 14 | 87 | 0 | 0 | 46 | 0 | 0 | 0 | 88 | 0 | 0 | 104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,378.8096 | 6,386.7988 | 6,376.9526 | 8,235.2363 | 8,737.209 | 1.61745 | 1.61549 | 1.617736 | 1.26577 | 1.195948 | 18 | 9 | 1 | 1.420655 | 31.476116 | 21.265591 | 18.601654 | 14.995109 | 12.050451 | 7.912967 | 31.476116 | 21.265591 | 18.601654 | 14.995109 | 12.050451 | 7.610217 | 0.715366 | 0.452459 | 0.295264 | 0.189812 | 0.126847 | 0.080108 | 5.137099 | 439.51077 | 36.713715 | 19.023184 | 17.035107 | 15.872993 | 0.568885 | 0.328939 | 0.177824 | 0.094555 | 108.16666 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 47 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.522727 | -1.652174 | 0.173913 | 786.06348 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 784.28259 | 78.029739 | 119.59846 | 104.72923 | 9.751966 | 7.938765 | 16.425537 | 0 | 0 | 35.550434 | 414.03937 | 38.175629 | 42.655674 | 36.25539 | 0 | 0 | 60.059982 | 56.83987 | 175.1692 | 293.08047 | 35.014828 | 0 | 24.148668 | 0 | 24.663788 | 611 |
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 | null | 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 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2ncc(cc2)C#C)ccc1F)N | BACE_613 | 1 | null | 7.49485 | 388.3432 | 3.5942 | 4 | 2 | 4 | 28 | 0 | 1 | 3 | 89.599998 | 83.168999 | 89.4272 | 42.035 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 1 | 0 | 6 | 0 | 0 | 1 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 3.0996 | 0 | 0.1676 | 6 | 0 | 14.9231 | 0 | 0 | 3.2605 | 0.6486 | 3.7541 | 0 | -4.1457 | 0 | 8.4041 | 0 | 0 | 4.0825 | 0 | 0 | 0 | 5.2319 | 5.1131 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5501 | 6.3835 | 0 | 0 | 0 | 52.364201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.0996 | 0 | 0.1676 | 6 | 0 | 2.4872 | 0 | 0 | 3.2605 | 0.3243 | 0.7508 | 0 | -2.0729 | 0 | 8.4041 | 0 | 0 | 4.0825 | 0 | 0 | 0 | 5.2319 | 5.1131 | 0 | 0 | 0 | 0 | 0 | 0 | 14.5501 | 6.3835 | 0 | 0 | 0 | 17.4547 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 522 | 179 | 469 | 50 | 18.780642 | 1.768421 | 1.955679 | 0.230752 | 2,088 | 5.523809 | 26.493401 | 22 | 2.879706 | 0.232202 | 3,133.4402 | 109.15054 | 139.5795 | 64.5 | 8,791 | 17,517 | 23.857143 | 11 | 8,852 | 34,638 | 149.14285 | 108 | 1,152 | 130 | 59.78046 | 6.454971 | 4.771873 | 650 | 310 | 11.071428 | 1.647959 | 14.670726 | 8.061186 | 6.24058 | 4.358815 | 2.681582 | 1.4343 | 0.523955 | 0.268706 | 0.13868 | 0.073878 | 0.037244 | 0.018627 | 1,677 | 100.49665 | 4.509882 | 216 | 0.806119 | 8.5 | 5.333334 | 2.875 | 2.448889 | 1.159722 | 0.68898 | 0.526042 | 0.369866 | 0.214375 | 0.185695 | 0.283333 | 0.118519 | 0.0575 | 0.055657 | 0.028286 | 0.020264 | 0.018139 | 0.013699 | 0.008245 | 0.009285 | 0.603642 | 8,748 | 65.238152 | 109.15054 | 84.336578 | 0 | 0 | 17.25 | 35 | 42 | 0 | 0 | 69 | 0 | 0 | 0 | 9 | 0 | 0 | 35 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,621.8512 | 1,625.0504 | 1,619.3242 | 2,168.1885 | 2,333.0879 | 2.080836 | 2.077171 | 2.083273 | 1.586296 | 1.483241 | 14 | 7 | 1 | 1.623318 | 20.526733 | 13.158834 | 12.814217 | 10.682107 | 8.043243 | 5.66658 | 20.526733 | 13.158834 | 12.814217 | 10.682107 | 8.043243 | 5.66658 | 0.733098 | 0.438628 | 0.28476 | 0.181053 | 0.111712 | 0.073592 | 3.72865 | 245.61736 | 22.507435 | 8.902972 | 6.668463 | 7.156538 | 0.603656 | 0.361447 | 0.176708 | 0.099771 | 83.166664 | 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 | 414.97787 | 14.038015 | 0 | 0 | 0 | 0 | 0 | 0 | 400.93988 | 36.517349 | 37.363598 | 75.941307 | 19.400335 | 13.820427 | 10.364537 | 40.736389 | 14.038015 | 17.775217 | 149.02071 | 9.751966 | 30.791382 | 79.482048 | 0 | 14.038015 | 0 | 53.205711 | 83.255875 | 86.487823 | 47.324482 | -5.536391 | 9.75903 | 7.691464 | -1.273525 | 613 |
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C | BACE_614 | 1 | null | 7.49485 | 358.84521 | 0.2052 | 3 | 1 | 3 | 25 | 0 | 2 | 3 | 84.809998 | 57.529999 | 95.355003 | 44.869999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 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 | 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 | 2 | 0 | 2 | 0 | 0 | 7 | 0 | 0 | 0 | 2 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 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 | 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 | 9.4233 | 0 | 5.4415 | 0 | 0 | 22.7959 | 0 | 0 | 0 | 2.8602 | 6.9573 | 0 | 1.0275 | 0 | 9.9339 | 0 | 0 | 4.7216 | 0 | 0 | 3 | 7.2395 | 5.3221 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9829 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.9609 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7117 | 0 | 2.7208 | 0 | 0 | 3.2566 | 0 | 0 | 0 | 1.4301 | 1.7393 | 0 | 1.0275 | 0 | 9.9339 | 0 | 0 | 4.7216 | 0 | 0 | 3 | 7.2395 | 5.3221 | 0 | 0 | 0 | 0 | 0 | 0 | 14.9829 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.9609 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 132 | 312.60495 | 153 | 329.11111 | 39 | 17.394346 | 1.840491 | 2.00526 | 0.239771 | 1,582 | 5.273334 | 24.220947 | 19 | 2.75908 | 0.248775 | 316.60703 | 90.932755 | 120.55637 | 53.833332 | 6,768 | 10,489.111 | 20.2624 | 9 | 6,897 | 16,169.111 | 126.56 | 92 | 864 | 97 | 24.446938 | 5.328539 | 1.950581 | 544 | 257 | 10.28 | 1.5712 | 14.213655 | 8.04574 | 6.584241 | 4.221628 | 3.159156 | 1.492946 | 0.568546 | 0.29799 | 0.168827 | 0.087951 | 0.050954 | 0.025304 | 1,262.6666 | 84.40612 | 4.42684 | 216 | 0.893971 | 7.5 | 3.333333 | 2.25 | 1.626667 | 0.805556 | 0.470204 | 0.397569 | 0.24641 | 0.164375 | 0.156719 | 0.277778 | 0.08547 | 0.057692 | 0.045185 | 0.025986 | 0.016793 | 0.015903 | 0.011734 | 0.008219 | 0.010448 | 0.544759 | 6,361 | 55.9571 | 90.932755 | 77.105606 | 0 | 0 | 13.166667 | 56 | 29 | 0 | 0 | 0 | 45 | 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 | 1,234.7563 | 1,246.8164 | 1,234.6556 | 1,611.0739 | 1,706.1104 | 1.961723 | 1.947971 | 1.961727 | 1.519077 | 1.435588 | 13 | 7 | 0.857143 | 1.537207 | 18.526733 | 12.142668 | 11.879066 | 9.06174 | 7.740163 | 4.590468 | 18.026733 | 11.853992 | 11.470817 | 8.773065 | 7.573497 | 4.376392 | 0.721069 | 0.439037 | 0.294124 | 0.182772 | 0.122153 | 0.074176 | 3.614298 | 204.25175 | 20.196867 | 8.642977 | 7.921731 | 6.982442 | 0.593667 | 0.333267 | 0.177616 | 0.094588 | 57.527779 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 25 | 27 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.72 | -1.666667 | 0.166667 | 428.32303 | -3.499548 | 0 | 0 | 0 | 0 | 0 | 0 | 431.82257 | 51.13596 | 45.943596 | 95.613304 | 10.921895 | 12.353073 | 6.601333 | 4.699446 | 0 | 0 | 201.05443 | -3.499548 | 40.498199 | 15.963071 | 0 | 0 | 44.06707 | 47.271969 | 48.478584 | 144.35701 | 71.163322 | 0 | 0 | 7.691464 | 12.331894 | 614 |
Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(CC1)C(F)(F)F)c1cc(ccc1)C(C)(C)C | BACE_615 | 1 | null | 7.481486 | 541.61621 | 4.8856 | 2 | 3 | 10 | 38 | 0 | 2 | 3 | 65.940002 | 106.251 | 135.4077 | 60.400002 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 1 | 5 | 0 | 3 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 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 | 18.990101 | 0 | 14.6229 | 0 | 0 | 25.660299 | 2.414 | 0 | 0 | 1.239 | 9.0434 | 0 | -0.0832 | 0 | 0 | 5.3675 | 0 | 5.6859 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.9862 | 16.4841 | 0 | 0 | 0 | 0 | 88.970398 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7475 | 0 | 2.4372 | 0 | 0 | 3.6658 | 0.8047 | 0 | 0 | 1.239 | 1.8087 | 0 | -0.0277 | 0 | 0 | 5.3675 | 0 | 5.6859 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.9862 | 16.4841 | 0 | 0 | 0 | 0 | 17.7941 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 200 | 593 | 230 | 488 | 61 | 24.443602 | 1.707865 | 1.90266 | 0.202263 | 4,733 | 6.732575 | 33.992924 | 27 | 2.783066 | 0.202804 | 292,613.09 | 166.62325 | 208.94226 | 86.5 | 19,402 | 35,313 | 42.526318 | 15 | 19,358 | 63,130 | 249.10527 | 169 | 3,044 | 158 | 76.486259 | 5.726889 | 5.5043 | 906 | 441 | 11.605263 | 1.646814 | 22.338778 | 13.011912 | 11.598842 | 7.625408 | 5.403991 | 3.35923 | 0.587863 | 0.325298 | 0.193314 | 0.108934 | 0.062837 | 0.036121 | 4,117.1665 | 183.43126 | 5.254051 | 216 | 0.975893 | 13.5 | 5.555556 | 3.375 | 2.164444 | 2.3125 | 1.403265 | 1.012153 | 0.883598 | 0.66375 | 0.417202 | 0.3375 | 0.092593 | 0.055328 | 0.036074 | 0.039195 | 0.021589 | 0.015815 | 0.014727 | 0.011444 | 0.00745 | 0.624264 | 22,693 | 90.993248 | 166.62325 | 111.49372 | 0 | 0 | 23.25 | 4 | 14 | 0 | 0 | 76 | 0 | 0 | 0 | 5 | 0 | 0 | 93 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 94 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,176.7681 | 4,183.0059 | 4,170.8052 | 5,129.0244 | 5,429.8223 | 1.948164 | 1.945688 | 1.950082 | 1.612764 | 1.533059 | 14 | 7 | 1 | 1.729067 | 28.302753 | 17.58699 | 18.353916 | 12.559791 | 10.105066 | 6.654408 | 28.302753 | 17.58699 | 18.353916 | 12.559791 | 10.105066 | 6.654408 | 0.744809 | 0.439675 | 0.305899 | 0.179426 | 0.117501 | 0.071553 | 4.40895 | 368.74216 | 32.223354 | 13.127468 | 12.006629 | 11.131869 | 0.606631 | 0.319563 | 0.154633 | 0.086716 | 106.25 | 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 | 692.3324 | 23.105251 | 0 | 0 | 0 | 0 | 0 | 0 | 669.22717 | 73.935532 | 46.453693 | 68.80648 | 21.32432 | 61.994183 | 11.360349 | 0 | 0 | 35.550434 | 372.90741 | 18.41943 | 24.717337 | 35.550434 | 54.055416 | 0 | 56.657166 | 36.54715 | 293.72928 | 106.80042 | 23.302103 | 7.98017 | 8.188327 | 0 | 26.385181 | 615 |
Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | BACE_616 | 1 | null | 7.481486 | 594.672 | 3.876 | 5 | 3 | 13 | 43 | 0 | 2 | 4 | 113.3 | 107.336 | 157.32291 | 73.060997 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 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 | 3 | 0 | 6 | 0 | 0 | 11 | 2 | 0 | 0 | 2 | 6 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 2 | 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 | 12.7364 | 0 | 15.5578 | 0 | 0 | 35.772099 | 1.718 | 0 | 0 | 1.9417 | 8.8529 | 3.2307 | 0 | 0 | 0 | 4.8494 | 0 | 5.6625 | 0 | 0 | 0 | 0 | 6.219 | 3.7584 | 0 | 2.9238 | 0 | 0 | 17.5212 | 35.317699 | 7.9861 | 0 | 0 | 0 | 35.031399 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2455 | 0 | 2.593 | 0 | 0 | 3.252 | 0.859 | 0 | 0 | 0.9709 | 1.4755 | 1.6153 | 0 | 0 | 0 | 4.8494 | 0 | 5.6625 | 0 | 0 | 0 | 0 | 6.219 | 3.7584 | 0 | 2.9238 | 0 | 0 | 17.5212 | 17.658899 | 7.9861 | 0 | 0 | 0 | 17.515699 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 635 | 253 | 589 | 67 | 29.936663 | 1.856115 | 2.006118 | 0.182767 | 6,989 | 7.739757 | 38.008575 | 26 | 3.291603 | 0.207196 | 32,376.318 | 193.77663 | 247.74301 | 95.5 | 29,253 | 49,555 | 57.928612 | 14 | 30,021 | 85,238 | 325.06976 | 217 | 4,647 | 263 | 67.197105 | 6.680766 | 2.417589 | 1,365 | 650 | 15.116279 | 2.036777 | 24.595072 | 14.297701 | 10.554183 | 7.268829 | 4.828045 | 2.974359 | 0.571978 | 0.31082 | 0.167527 | 0.089739 | 0.047802 | 0.026091 | 6,208.1841 | 363.66766 | 5.765099 | 1,044 | 0.932459 | 9 | 4.444445 | 3.826389 | 2.552778 | 1.580278 | 1.24585 | 0.816043 | 0.746063 | 0.472199 | 0.476694 | 0.195652 | 0.070547 | 0.05711 | 0.038101 | 0.023944 | 0.018056 | 0.011658 | 0.010813 | 0.006843 | 0.007115 | 0.432723 | 38,500 | 102.58803 | 193.77663 | 131.29742 | 0 | 0 | 24.75 | 54 | 133 | 0 | 0 | 94 | 0 | 0 | 0 | 54 | 0 | 0 | 80 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,799.8096 | 5,808.4019 | 5,798.0508 | 7,682.6392 | 8,203.4805 | 1.681762 | 1.679398 | 1.682063 | 1.284797 | 1.206701 | 20 | 10 | 1 | 1.399895 | 30.932146 | 20.693111 | 18.361544 | 14.968009 | 12.017724 | 8.403913 | 30.932146 | 20.693111 | 18.361544 | 14.968009 | 12.017724 | 8.166913 | 0.719352 | 0.44985 | 0.291453 | 0.18479 | 0.118987 | 0.074926 | 5.026902 | 430.63745 | 35.731346 | 17.702934 | 14.892566 | 14.710459 | 0.57309 | 0.333565 | 0.18037 | 0.100589 | 107.33334 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 43 | 46 | 21 | 22 | 4 | 3 | 0.75 | 1.333333 | 41 | -19 | 0.488372 | -1.809524 | 0.142857 | 747.76917 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 745.98822 | 77.625069 | 93.858475 | 124.06232 | 32.300713 | 9.047772 | 16.425537 | 0 | 0 | 35.550434 | 358.89886 | 28.171394 | 35.318058 | 52.476162 | 0 | 0 | 31.915081 | 75.057655 | 219.14801 | 213.46599 | 41.654949 | 0 | 15.87979 | 0 | 34.682064 | 616 |
O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2ccncc2)CC12CCC2)CC(C)(C)C | BACE_617 | 1 | null | 7.481486 | 573.74548 | 2.7996 | 6 | 3 | 12 | 42 | 0 | 3 | 5 | 110.18 | 88.667999 | 161.5865 | 73.608002 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 0 | 0 | 10 | 3 | 0 | 0 | 1 | 6 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 19.717501 | 0 | 23.2922 | 0 | 0 | 39.082001 | 5.1283 | 0 | 0 | 1.4739 | 16.7983 | 0 | 3.6271 | 0 | 0 | 5.6072 | 0 | 6.1932 | 0 | 0 | 0 | 0 | 13.3645 | 0 | 0 | 0 | 0 | 0 | 18.5865 | 17.5604 | 18.202 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9294 | 0 | 2.9115 | 0 | 0 | 3.9082 | 1.7094 | 0 | 0 | 1.4739 | 2.7997 | 0 | 1.8135 | 0 | 0 | 5.6072 | 0 | 6.1932 | 0 | 0 | 0 | 0 | 6.6823 | 0 | 0 | 0 | 0 | 0 | 18.5865 | 17.5604 | 9.101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 224 | 505 | 260 | 504 | 64 | 30.394243 | 1.923664 | 2.061992 | 0.181386 | 6,497 | 7.545877 | 37.2276 | 31 | 3.162586 | 0.206881 | 6,061.5791 | 189.54393 | 240.04999 | 90 | 27,994 | 41,691 | 50.095238 | 14 | 29,532 | 64,902 | 309.38095 | 215 | 3,964 | 222 | 40.862808 | 5.600061 | 2.106722 | 1,282 | 593 | 14.119047 | 1.93424 | 25.306143 | 15.098991 | 13.210791 | 7.853579 | 6.31623 | 4.03694 | 0.602527 | 0.328239 | 0.200164 | 0.099412 | 0.057947 | 0.03309 | 5,555.4858 | 438.97827 | 6.106078 | 5,040 | 0.984717 | 11 | 4 | 3.3125 | 2.484444 | 1.375 | 1.317551 | 0.871528 | 0.718821 | 0.585625 | 0.433629 | 0.23913 | 0.0625 | 0.051758 | 0.037643 | 0.020221 | 0.02027 | 0.013008 | 0.011059 | 0.008741 | 0.006472 | 0.464329 | 34,977 | 101.70835 | 189.54393 | 125.70734 | 0 | 0 | 22 | 51 | 114 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,651.8633 | 5,655.6997 | 5,652.5581 | 6,726.7798 | 7,001.3423 | 1.386453 | 1.385485 | 1.386283 | 1.169034 | 1.124157 | 18 | 9 | 1 | 1.211481 | 29.744066 | 20.127872 | 19.260445 | 13.997616 | 12.435628 | 8.744699 | 29.744066 | 20.127872 | 19.260445 | 13.997616 | 11.972239 | 8.744699 | 0.708192 | 0.437562 | 0.291825 | 0.177185 | 0.114021 | 0.071678 | 5.017623 | 429.44461 | 33.365784 | 16.015625 | 15.234375 | 12.723187 | 0.584325 | 0.318106 | 0.175394 | 0.099589 | 88.666664 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 46 | 25 | 27 | 5 | 3 | 0.6 | 1.666667 | 51 | -24 | 0.595238 | -1.92 | 0.12 | 764.54871 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 762.76776 | 93.216339 | 64.559669 | 129.98073 | 42.517651 | 11.851419 | 0 | 0 | 0 | 7.407086 | 415.01581 | 38.175629 | 34.159103 | 9.441768 | 0 | 0 | 65.23716 | 49.358528 | 291.57742 | 193.05191 | 35.307796 | 7.407086 | 16.168497 | 0 | 24.663788 | 617 |
S1(=O)CC(Cc2cc(OC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_618 | 1 | null | 7.481486 | 449.60181 | 1.818 | 2 | 3 | 7 | 31 | 0 | 4 | 3 | 108.37 | 72.973 | 123.883 | 55.409 | 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 | 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 | 4 | 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 | 1 | 1 | 0 | 0 | 0 | 1 | 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 | 18.784 | 0 | 10.287 | 0 | 0 | 24.122801 | 4.8211 | 0 | 0 | 0 | 12.2383 | 0 | 1.8545 | 0 | 9.1894 | 5.1907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.487499 | 17.479 | 7.8266 | 0 | 0 | 0 | 18.059299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.2801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.696 | 0 | 2.5718 | 0 | 0 | 4.0205 | 1.607 | 0 | 0 | 0 | 2.0397 | 0 | 1.8545 | 0 | 9.1894 | 5.1907 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.487499 | 17.479 | 7.8266 | 0 | 0 | 0 | 18.059299 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.2801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 377.13223 | 188 | 329.63635 | 50 | 20.690184 | 1.763033 | 1.949212 | 0.219846 | 2,950 | 6.344086 | 29.205284 | 22 | 2.927457 | 0.240851 | 8,118.9731 | 122.00764 | 162.13939 | 66.833336 | 12,305 | 18,804.182 | 31.321541 | 12 | 12,407 | 28,454.363 | 190.32259 | 137 | 1,653 | 114 | 42.49897 | 6.12725 | 2.725817 | 765 | 368 | 11.870968 | 2.020812 | 18.820955 | 10.825627 | 9.649356 | 6.19337 | 4.33318 | 2.660081 | 0.607128 | 0.328049 | 0.201028 | 0.104972 | 0.060183 | 0.035947 | 2,444 | 132.72018 | 5.442031 | 216 | 0.984148 | 9 | 4 | 2.875 | 2.168889 | 1.111111 | 0.712653 | 0.661458 | 0.555052 | 0.2925 | 0.169268 | 0.272727 | 0.083333 | 0.0575 | 0.049293 | 0.0271 | 0.018273 | 0.016133 | 0.014232 | 0.009141 | 0.007053 | 0.547733 | 14,018 | 70.912827 | 122.00764 | 98.320541 | 0 | 0 | 17.111111 | 9 | 35 | 11 | 0 | 11 | 0 | 0 | 0 | 20 | 12 | 0 | 19 | 0 | 0 | 0 | 0 | 0 | 7 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,489.5996 | 2,531.0803 | 2,488.8118 | 3,018.2761 | 3,119.6042 | 1.802776 | 1.7701 | 1.803161 | 1.505817 | 1.46257 | 15 | 8 | 0.875 | 1.530245 | 23.047459 | 15.275661 | 14.994931 | 11.698555 | 9.414983 | 6.656668 | 22.758783 | 14.578737 | 14.206643 | 10.993437 | 8.528357 | 5.909631 | 0.734154 | 0.44178 | 0.295972 | 0.186329 | 0.118449 | 0.07986 | 4.053323 | 271.55246 | 26.053049 | 11.244558 | 9.678012 | 9.450162 | 0.597811 | 0.341906 | 0.169216 | 0.092834 | 72.675926 | 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 | 580.34265 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 578.56171 | 69.60817 | 73.423126 | 69.821556 | 9.751966 | 7.938765 | 15.429726 | 0 | 0 | 17.775217 | 316.59412 | 28.171394 | 12.853045 | 34.672932 | 0 | 0 | 56.657166 | 35.376312 | 192.23645 | 154.00906 | 33.514153 | 0 | 8.188327 | 0 | 24.663788 | 618 |
FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1 | BACE_621 | 1 | null | 7.468521 | 453.4397 | 2.6843 | 4 | 0 | 5 | 33 | 0 | 1 | 5 | 90.599998 | 83.168999 | 114.292 | 53.717999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 3 | 0 | 0 | 11 | 0 | 0 | 0 | 2 | 5 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 7.5968 | 0 | 0 | 35.552799 | 0 | 0 | 0 | 4.7068 | 9.488 | 0 | -3.6795 | 0 | 10.2635 | 0 | 0 | 0 | 0 | 0 | 0 | 7.163 | 11.0583 | 3.8674 | 0 | 0 | 0 | 0 | 0 | 0 | 5.3656 | 0 | 0 | 0 | 42.986099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.5323 | 0 | 0 | 3.2321 | 0 | 0 | 0 | 2.3534 | 1.8976 | 0 | -1.8398 | 0 | 10.2635 | 0 | 0 | 0 | 0 | 0 | 0 | 7.163 | 5.5291 | 3.8674 | 0 | 0 | 0 | 0 | 0 | 0 | 5.3656 | 0 | 0 | 0 | 14.3287 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 563 | 222 | 544 | 58 | 24.731283 | 1.98 | 2.1158 | 0.201084 | 2,989 | 5.660985 | 29.920675 | 29 | 2.837947 | 0.197774 | 401.10596 | 143.89853 | 170.7612 | 74.5 | 13,113 | 24,677 | 33.983471 | 12 | 13,844 | 47,964 | 181.15152 | 116 | 2,150 | 141 | 43.544922 | 4.670905 | 6.014527 | 756 | 347 | 10.515152 | 1.684114 | 17.38052 | 10.320026 | 7.750897 | 5.709251 | 4.220281 | 2.614222 | 0.526682 | 0.27892 | 0.140925 | 0.076123 | 0.04058 | 0.021082 | 2,242.5518 | 222.85486 | 3.358915 | 6,264 | 0.836759 | 8 | 4.444445 | 3.423611 | 1.953333 | 1.278333 | 1.002494 | 0.75613 | 0.442941 | 0.43814 | 0.218651 | 0.216216 | 0.080808 | 0.059028 | 0.031505 | 0.020618 | 0.018565 | 0.015753 | 0.009424 | 0.010432 | 0.00754 | 0.462349 | 12,399 | 82.833359 | 143.89853 | 100.86871 | 0 | 0 | 18.75 | 81 | 50 | 0 | 0 | 186 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,312.7144 | 2,316.1165 | 2,309.7585 | 3,040.5564 | 3,240.5349 | 1.757758 | 1.755683 | 1.759255 | 1.392656 | 1.320453 | 14 | 7 | 1 | 1.370584 | 23.053831 | 15.865958 | 15.352718 | 12.215407 | 10.887884 | 7.761142 | 23.053831 | 15.865958 | 15.352718 | 12.215407 | 10.887884 | 7.561158 | 0.698601 | 0.42881 | 0.27914 | 0.162872 | 0.104691 | 0.063539 | 4.172518 | 335.6716 | 24.514957 | 10.059563 | 8.46559 | 7.473023 | 0.591903 | 0.337501 | 0.199085 | 0.116114 | 85.666664 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 37 | 27 | 29 | 5 | 3 | 0.6 | 1.666667 | 55 | -26 | 0.818182 | -1.925926 | 0.111111 | 477.58582 | 5.244615 | 0 | 0 | 0 | 0 | 0 | 0 | 472.34119 | 35.917023 | 62.533512 | 90.913719 | 31.595757 | 18.911983 | 72.384399 | 0 | 0 | 0 | 165.32942 | 0 | 19.458784 | 36.981194 | 0.447259 | 54.055416 | 25.739992 | 49.305676 | 85.845139 | 134.60164 | 44.097675 | 7.340097 | 0 | -6.106466 | 25.819407 | 621 |
O=C(NCC1CCCCC1)CCc1cc2cc(ccc2nc1N)-c1ccccc1C | BACE_622 | 1 | null | 7.468521 | 401.54379 | 5.704 | 2 | 2 | 6 | 30 | 0 | 0 | 4 | 68.010002 | 61.168999 | 123.5429 | 55.925999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 8 | 0 | 0 | 8 | 1 | 0 | 0 | 1 | 5 | 2 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3652 | 0 | 25.024099 | 0 | 0 | 30.2082 | 2.6337 | 0 | 0 | 1.7778 | 12.1676 | 4.3984 | 0 | 0 | 9.8956 | 0 | 0 | 6.0547 | 0 | 0 | 0 | 0 | 6.5362 | 0 | 0 | 0 | 0 | 0 | 0 | 17.014099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3652 | 0 | 3.128 | 0 | 0 | 3.776 | 2.6337 | 0 | 0 | 1.7778 | 2.4335 | 2.1992 | 0 | 0 | 9.8956 | 0 | 0 | 6.0547 | 0 | 0 | 0 | 0 | 6.5362 | 0 | 0 | 0 | 0 | 0 | 0 | 17.014099 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 328 | 181 | 354 | 46 | 22.364161 | 2 | 2.107436 | 0.211458 | 2,855 | 6.563219 | 28.881012 | 21 | 3.11108 | 0.260476 | 89.693924 | 114.68713 | 156.82887 | 62.5 | 12,501 | 17,630 | 33.91111 | 9 | 13,271 | 25,872 | 190.33333 | 137 | 1,600 | 144 | 21.18714 | 5.338181 | 1.56136 | 860 | 395 | 13.166667 | 2.111111 | 17.785818 | 11.118153 | 8.563249 | 6.317291 | 4.485759 | 2.381057 | 0.592861 | 0.336914 | 0.190294 | 0.108919 | 0.061449 | 0.031747 | 2,277.4238 | 188.53737 | 5.733207 | 1,260 | 1.010741 | 5.5 | 3.333333 | 1.5 | 1.671111 | 0.930556 | 0.566531 | 0.440972 | 0.316201 | 0.196875 | 0.169166 | 0.166667 | 0.074074 | 0.032609 | 0.042849 | 0.024488 | 0.015737 | 0.01378 | 0.01054 | 0.006789 | 0.006767 | 0.387533 | 14,266 | 67.845039 | 114.68713 | 89.312538 | 0 | 0 | 14.75 | 14 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,358.4941 | 2,359.5881 | 2,358.6641 | 2,616.4941 | 2,686.4871 | 1.483049 | 1.482389 | 1.482947 | 1.34428 | 1.311263 | 17 | 9 | 0.888889 | 1.214618 | 20.924074 | 14.597357 | 12.991563 | 10.871225 | 8.728638 | 5.820603 | 20.924074 | 14.597357 | 12.991563 | 10.871225 | 8.728638 | 5.820603 | 0.697469 | 0.442344 | 0.288701 | 0.187435 | 0.11957 | 0.077608 | 4.276166 | 258.83533 | 23.168043 | 11.227654 | 10.00378 | 8.670759 | 0.577024 | 0.332537 | 0.173852 | 0.098457 | 61.166668 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 33 | 22 | 23 | 4 | 3 | 0.75 | 1.333333 | 43 | -20 | 0.733333 | -1.818182 | 0.136364 | 527.1225 | 19.770582 | 0 | 0 | 0 | 0 | 0 | 0 | 507.3519 | 48.26519 | 72.913025 | 65.467857 | 19.770582 | 11.161491 | 0 | 4.298225 | 0 | 0 | 305.24609 | 0 | 37.570381 | 9.441768 | 0 | 0 | 56.248074 | 56.621891 | 231.73087 | 90.395477 | 37.133846 | 0 | 7.98017 | 0 | 0 | 622 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CC(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | BACE_624 | 1 | null | 7.455932 | 510.6369 | 1.8916 | 4 | 3 | 12 | 36 | 0 | 6 | 3 | 95.480003 | 89.666 | 131.78571 | 56.389 | 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 | 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 | 4 | 0 | 8 | 0 | 0 | 3 | 7 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 19.5296 | 0 | 22.7812 | 0 | 0 | 8.3702 | 11.7535 | 0 | 0 | 3.44 | 2.9595 | 0 | 0 | 0 | 0 | 5.1585 | 0 | 6.2647 | 0 | 0 | 0 | 0 | 0 | 4.1056 | 0 | 0 | 0 | 0 | 18.288601 | 37.3265 | 10.0085 | 0 | 0 | 0 | 35.5466 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8824 | 0 | 2.8477 | 0 | 0 | 2.7901 | 1.6791 | 0 | 0 | 1.72 | 0.9865 | 0 | 0 | 0 | 0 | 5.1585 | 0 | 6.2647 | 0 | 0 | 0 | 0 | 0 | 4.1056 | 0 | 0 | 0 | 0 | 18.288601 | 18.6633 | 10.0085 | 0 | 0 | 0 | 17.7733 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 487 | 210 | 420 | 53 | 23.986021 | 1.770492 | 1.946978 | 0.204184 | 4,260 | 6.761905 | 32.829498 | 22 | 3.009079 | 0.216345 | 49,758.969 | 150.65646 | 195.9716 | 80.5 | 17,528 | 27,962 | 41.648148 | 13 | 17,550 | 43,838 | 236.66667 | 155 | 2,940 | 202 | 64.12632 | 6.264828 | 2.377546 | 957 | 464 | 12.888889 | 1.734568 | 21.882809 | 13.273596 | 10.774009 | 7.30465 | 4.797395 | 3.599236 | 0.607856 | 0.349305 | 0.203283 | 0.110677 | 0.063124 | 0.039122 | 3,807.8999 | 178.82733 | 4.873156 | 150 | 1.047916 | 9 | 4 | 3.479167 | 2.108333 | 1.511389 | 0.933107 | 0.916738 | 0.547761 | 0.46284 | 0.329866 | 0.236842 | 0.075472 | 0.065645 | 0.038333 | 0.02748 | 0.01728 | 0.015538 | 0.009444 | 0.009075 | 0.007497 | 0.495109 | 20,707 | 83.262611 | 150.65646 | 108.26794 | 0 | 0 | 21.25 | 14 | 57 | 0 | 0 | 46 | 0 | 0 | 0 | 42 | 0 | 0 | 72 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,815.988 | 3,820.991 | 3,814.2634 | 5,008.0029 | 5,326.5557 | 1.836842 | 1.834522 | 1.837391 | 1.413232 | 1.331844 | 17 | 9 | 0.888889 | 1.650074 | 26.405048 | 17.082626 | 15.781814 | 12.258389 | 9.210306 | 6.998081 | 26.405048 | 17.082626 | 15.781814 | 12.258389 | 9.210306 | 6.309249 | 0.733474 | 0.449543 | 0.29777 | 0.185733 | 0.121188 | 0.076942 | 4.435346 | 332.51288 | 30.424158 | 14.319615 | 13.498592 | 12.101728 | 0.581581 | 0.328084 | 0.174942 | 0.097077 | 89.666664 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 38 | 16 | 16 | 3 | 3 | 1 | 1 | 29 | -13 | 0.444444 | -1.625 | 0.1875 | 705.06403 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 703.28308 | 92.602348 | 42.37849 | 104.72923 | 0 | 2.646255 | 11.360349 | 0 | 0 | 35.550434 | 415.79694 | 28.423664 | 42.655674 | 36.25539 | 0 | 0 | 30.917171 | 46.217384 | 321.09192 | 120.26598 | 30.424416 | 0 | 24.148668 | 0 | 24.663788 | 624 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cccc2F)c1cc(ncc1)C(F)F | BACE_625 | 1 | null | 7.454693 | 449.40302 | 3.7487 | 4 | 0 | 4 | 33 | 0 | 1 | 5 | 77.050003 | 91.252998 | 113.8745 | 55.362999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 12 | 1 | 0 | 0 | 1 | 9 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 31.511 | -2.1541 | 0 | 0 | 0.7948 | 7.967 | 0 | -0.7177 | 0 | 9.0389 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0752 | 15.2839 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 66.291397 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.6259 | -2.1541 | 0 | 0 | 0.7948 | 0.8852 | 0 | -0.7177 | 0 | 9.0389 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0752 | 5.0946 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.5728 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 598 | 227 | 553 | 63 | 24.561384 | 1.950739 | 2.104935 | 0.201778 | 2,770 | 5.246212 | 29.432823 | 29 | 2.611646 | 0.180104 | 605.0694 | 147.84711 | 168.37448 | 74.5 | 12,144 | 23,593 | 28.7236 | 13 | 12,772 | 47,751 | 167.87878 | 107 | 2,009 | 135 | 61.651558 | 6.790884 | 4.164856 | 680 | 312 | 9.454545 | 1.289256 | 16.883615 | 9.862325 | 7.461708 | 5.625851 | 4.08018 | 2.537098 | 0.511625 | 0.266549 | 0.135667 | 0.070323 | 0.037093 | 0.018793 | 2,087.2415 | 207.42079 | 2.923586 | 6,264 | 0.799648 | 7 | 5.111111 | 3.826389 | 2.260556 | 1.729722 | 1.345397 | 0.952345 | 0.523573 | 0.326566 | 0.111315 | 0.189189 | 0.092929 | 0.060736 | 0.034251 | 0.026208 | 0.020385 | 0.015612 | 0.010471 | 0.00933 | 0.005859 | 0.459113 | 10,428 | 84.813736 | 147.84711 | 101.06915 | 0 | 0 | 18.75 | 68 | 0 | 0 | 0 | 147 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 49 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,140.8572 | 2,144.0339 | 2,136.5427 | 2,510.9248 | 2,642.719 | 1.893433 | 1.891291 | 1.896154 | 1.667647 | 1.603188 | 12 | 6 | 1 | 1.474754 | 23.164562 | 15.913558 | 14.802642 | 13.010331 | 11.256408 | 8.178219 | 23.164562 | 15.913558 | 14.802642 | 13.010331 | 11.256408 | 7.978234 | 0.701956 | 0.430096 | 0.269139 | 0.162629 | 0.102331 | 0.061371 | 4.045934 | 346.11353 | 24.458721 | 10.02418 | 7.143599 | 7.429656 | 0.592985 | 0.364766 | 0.208578 | 0.122 | 91.25 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 33 | 37 | 27 | 28 | 5 | 4 | 0.8 | 1.25 | 52 | -24 | 0.818182 | -1.777778 | 0.148148 | 433.11725 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 433.11725 | 12.853045 | 66.831314 | 98.49704 | 32.765686 | 23.915787 | 24.624142 | 41.025097 | 0 | 35.550434 | 97.054695 | 0 | 32.001633 | 90.470909 | 0 | 0 | 25.739992 | 48.192497 | 39.324596 | 120.74127 | 72.348541 | 0 | 0 | 4.2978 | 0 | 625 |
FC(F)Oc1cc(ccc1OC(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2 | BACE_626 | 1 | null | 7.453457 | 598.64929 | 4.3063 | 6 | 3 | 13 | 42 | 0 | 3 | 4 | 106.52 | 112.334 | 145.0918 | 64.044998 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 5 | 5 | 0 | 0 | 1 | 6 | 0 | 2 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 3 | 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 | 19.306999 | 0 | 20.034 | 0 | 0 | 17.6348 | -0.7356 | 0 | 0 | 1.2635 | 11.5273 | 0 | 3.388 | 0 | 0 | 5.3443 | 0 | 5.7508 | 0 | 0 | 0 | 0 | 7.2915 | 0 | 0 | 0 | 0 | 0 | 18.010799 | 16.6429 | 22.1304 | 0 | 0 | 0 | 63.464298 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8268 | 0 | 2.862 | 0 | 0 | 3.527 | -0.1471 | 0 | 0 | 1.2635 | 1.9212 | 0 | 1.694 | 0 | 0 | 5.3443 | 0 | 5.7508 | 0 | 0 | 0 | 0 | 7.2915 | 0 | 0 | 0 | 0 | 0 | 18.010799 | 16.6429 | 7.3768 | 0 | 0 | 0 | 15.8661 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 222 | 681 | 255 | 569 | 63 | 28.432585 | 1.787234 | 1.967899 | 0.187539 | 6,579 | 7.641115 | 37.231758 | 30 | 3.195774 | 0.210719 | 381,041.69 | 188.5976 | 240.59338 | 96.5 | 27,483 | 49,420 | 50.870747 | 16 | 28,069 | 88,128 | 313.28571 | 221 | 3,876 | 206 | 73.244919 | 5.226814 | 4.591371 | 1,259 | 599 | 14.261905 | 2.071429 | 24.339878 | 14.207291 | 12.512616 | 7.12002 | 5.83641 | 3.863784 | 0.579521 | 0.315718 | 0.189585 | 0.094934 | 0.05506 | 0.03116 | 5,635.6523 | 337.72461 | 6.411056 | 840 | 0.947153 | 13.5 | 4 | 3.5625 | 3.204444 | 1.638889 | 1.661225 | 0.946181 | 0.825649 | 0.70125 | 0.466687 | 0.3 | 0.0625 | 0.056548 | 0.046441 | 0.022762 | 0.025557 | 0.014336 | 0.013317 | 0.010788 | 0.007292 | 0.55225 | 36,206 | 100.8194 | 188.5976 | 126.62469 | 0 | 0 | 25.75 | 16 | 100 | 0 | 0 | 134 | 0 | 0 | 0 | 82 | 0 | 0 | 166 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,642.8989 | 5,650.1987 | 5,638.1846 | 7,416.7183 | 7,884.2588 | 1.601303 | 1.59949 | 1.602175 | 1.248361 | 1.181613 | 18 | 9 | 1 | 1.381827 | 30.656126 | 19.715767 | 20.027979 | 12.942073 | 11.781266 | 9.066157 | 30.656126 | 19.715767 | 20.027979 | 12.942073 | 11.317878 | 9.066157 | 0.729908 | 0.438128 | 0.303454 | 0.172561 | 0.11096 | 0.073114 | 4.875006 | 422.37555 | 34.634312 | 15.85328 | 15.559693 | 13.073035 | 0.593452 | 0.300957 | 0.168988 | 0.104052 | 112.33334 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 45 | 19 | 21 | 4 | 2 | 0.5 | 2 | 40 | -19 | 0.452381 | -2 | 0.105263 | 746.21997 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 744.43903 | 83.99115 | 38.819675 | 110.92529 | 40.177792 | 80.01265 | 10.130377 | 0 | 0 | 7.407086 | 374.75595 | 28.171394 | 44.221268 | 9.441768 | 72.073891 | 0 | 39.497169 | 45.445873 | 299.93298 | 84.453911 | 60.800819 | 15.387257 | 8.188327 | 0 | 38.605289 | 626 |
Clc1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | BACE_627 | 1 | null | 7.443698 | 406.8649 | 3.3814 | 4 | 0 | 4 | 29 | 0 | 1 | 4 | 80.809998 | 67.196999 | 111.1824 | 53.022999 | 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 | 1 | 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 | 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 | 2 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 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 | 7.0677 | 0 | 0 | 0 | 0 | 35.811298 | 0 | 0 | 0 | 1.9725 | 10.3696 | 0 | -0.485 | 0 | 9.2704 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3242 | 5.683 | 2.7535 | 0 | 0 | 0 | 0 | 0 | 16.309099 | 7.3303 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.8398 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5338 | 0 | 0 | 0 | 0 | 3.2556 | 0 | 0 | 0 | 0.9863 | 1.7283 | 0 | -0.485 | 0 | 9.2704 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3242 | 5.683 | 2.7535 | 0 | 0 | 0 | 0 | 0 | 16.309099 | 7.3303 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.8398 | 0 | 0 | 0 | 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 | 401.60495 | 194 | 429.11111 | 54 | 20.977865 | 1.901639 | 2.061378 | 0.218333 | 2,052 | 5.054187 | 26.690245 | 24 | 2.667437 | 0.200024 | 684.94012 | 119.77793 | 142.97787 | 62.333332 | 8,881 | 14,536.667 | 24.606421 | 11 | 9,159 | 24,179.111 | 141.51724 | 92 | 1,436 | 116 | 30.488211 | 6.396814 | 2.576425 | 608 | 283 | 9.75862 | 1.353151 | 15.964305 | 8.95561 | 6.716412 | 5.084834 | 3.432865 | 2.031471 | 0.550493 | 0.279863 | 0.142902 | 0.074777 | 0.039458 | 0.019916 | 1,571.3334 | 134.35522 | 3.146146 | 1,080 | 0.839588 | 6.5 | 4.888889 | 3.236111 | 1.864444 | 1.5075 | 1.104581 | 0.651963 | 0.361072 | 0.197191 | 0.103051 | 0.203125 | 0.104019 | 0.059928 | 0.035855 | 0.02899 | 0.023012 | 0.015523 | 0.01062 | 0.008574 | 0.008588 | 0.489645 | 7,621 | 70.933144 | 119.77793 | 90.470116 | 0 | 0 | 14.916667 | 30 | 49 | 0 | 0 | 0 | 28 | 0 | 0 | 7 | 0 | 0 | 0 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,578.4537 | 1,591.5216 | 1,578.2283 | 1,863.6113 | 1,924.4789 | 2.024528 | 2.011812 | 2.024729 | 1.760032 | 1.712382 | 13 | 7 | 0.857143 | 1.573215 | 21.095648 | 14.257074 | 12.98965 | 11.985846 | 9.696193 | 6.604303 | 20.595648 | 13.968399 | 12.618859 | 11.632292 | 9.35275 | 6.187573 | 0.710195 | 0.436512 | 0.268486 | 0.171063 | 0.107503 | 0.063789 | 3.788489 | 276.46378 | 22.642757 | 9.524951 | 6.716252 | 7.436936 | 0.590047 | 0.37388 | 0.203806 | 0.112275 | 67.194443 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 32 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.793103 | -1.652174 | 0.173913 | 442.76074 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 442.76074 | 38.311676 | 71.11351 | 76.956314 | 31.595757 | 18.911983 | 6.982158 | 0 | 0 | 0 | 198.88934 | 9.751966 | 40.23315 | 9.706819 | 0.447259 | 0 | 69.80706 | 41.568829 | 81.683815 | 158.2382 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 627 |
O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C | BACE_628 | 1 | null | 7.443698 | 472.68469 | 3.8722 | 2 | 1 | 3 | 35 | 0 | 4 | 6 | 49.810001 | 64.417 | 139.76469 | 62.147999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 13 | 0 | 0 | 7 | 4 | 0 | 0 | 1 | 4 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 4.5236 | 0 | 46.245998 | 0 | 0 | 30.4662 | 10.6708 | 0 | 0 | 2.7262 | 12.7882 | 0 | 1.9092 | 0 | 0 | 5.5454 | 0 | 0 | 0 | 0 | 0 | 0 | 7.6618 | 5.4586 | 0 | 0 | 0 | 0 | 0 | 21.1707 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5236 | 0 | 3.5574 | 0 | 0 | 4.3523 | 2.6677 | 0 | 0 | 2.7262 | 3.197 | 0 | 1.9092 | 0 | 0 | 5.5454 | 0 | 0 | 0 | 0 | 0 | 0 | 7.6618 | 5.4586 | 0 | 0 | 0 | 0 | 0 | 21.1707 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 343 | 240 | 383 | 64 | 27.621655 | 2.110553 | 2.201613 | 0.190272 | 3,495 | 5.87395 | 31.420319 | 31 | 2.871124 | 0.193142 | 38.418747 | 157.37978 | 184.69098 | 72.5 | 15,799 | 20,587 | 33.17551 | 12 | 17,289 | 29,076 | 199.71428 | 138 | 2,160 | 149 | 23.878439 | 7.532296 | 1.279008 | 902 | 401 | 11.457143 | 1.555918 | 21.423267 | 14.296743 | 11.866721 | 9.955214 | 7.878524 | 5.233085 | 0.612093 | 0.357419 | 0.204599 | 0.118514 | 0.06911 | 0.039645 | 2,608.7429 | 302.57214 | 3.924202 | 37,800 | 1.072256 | 6 | 4.888889 | 2.652778 | 2.138333 | 1.656389 | 1.014694 | 0.614619 | 0.400109 | 0.287816 | 0.155498 | 0.15 | 0.084291 | 0.04145 | 0.032897 | 0.025881 | 0.016634 | 0.010597 | 0.007549 | 0.006396 | 0.004443 | 0.375696 | 14,954 | 89.547356 | 157.37978 | 104.95086 | 0 | 0 | 16.25 | 15 | 12 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,142.6072 | 3,144.6147 | 3,142.9143 | 3,607.6987 | 3,734.7068 | 1.350414 | 1.34949 | 1.350273 | 1.167371 | 1.125916 | 15 | 8 | 0.875 | 1.221497 | 23.829851 | 17.154634 | 15.465049 | 13.973529 | 12.078426 | 8.555825 | 23.829851 | 17.154634 | 15.465049 | 13.973529 | 12.078426 | 8.229362 | 0.680853 | 0.428866 | 0.266639 | 0.166352 | 0.105951 | 0.064798 | 4.410647 | 370.47253 | 25.2875 | 11.00654 | 8.5 | 7.952225 | 0.584014 | 0.359155 | 0.209146 | 0.118323 | 64.416664 | 0 | 0 | 1 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 35 | 40 | 32 | 34 | 6 | 4 | 0.666667 | 1.5 | 64 | -30 | 0.914286 | -1.875 | 0.125 | 636.64832 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 634.86743 | 71.9132 | 52.511581 | 60.024059 | 0 | 5.29251 | 0 | 9.976306 | 0 | 0 | 436.93066 | 1.780932 | 27.380104 | 0.704958 | 0 | 0 | 64.828072 | 51.654652 | 334.8085 | 122.84717 | 0 | 0 | 7.98017 | 0 | 24.663788 | 628 |
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 | null | 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(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cn(nc2)CC(C)(C)C)C1 | BACE_630 | 1 | null | 7.443698 | 605.58911 | 2.2019 | 4 | 3 | 11 | 40 | 0 | 4 | 3 | 132.42999 | 130.334 | 132.46629 | 56.535 | 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 | 1 | 0 | 0 | 1 | 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 | 4 | 4 | 0 | 0 | 0 | 5 | 0 | 3 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 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 | 14.7834 | 0 | 9.7909 | 0 | 0 | 12.4992 | -0.9382 | 0 | 0 | 0 | 3.6484 | 0 | -9.0038 | 0 | 8.6063 | 4.6271 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8055 | 0 | 0 | 3.8486 | 0 | 0 | 17.2241 | 34.763 | 5.9641 | 0 | 0 | 0 | 108.7654 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7505 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.9278 | 0 | 1.9582 | 0 | 0 | 3.1248 | -0.2345 | 0 | 0 | 0 | 0.7297 | 0 | -3.0013 | 0 | 8.6063 | 4.6271 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8055 | 0 | 0 | 3.8486 | 0 | 0 | 17.2241 | 17.3815 | 5.9641 | 0 | 0 | 0 | 15.5379 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7505 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 767.02368 | 247 | 547.46155 | 62 | 24.849066 | 1.643836 | 1.86121 | 0.200606 | 5,871 | 7.526923 | 35.933189 | 31 | 3.124093 | 0.221263 | 17,203,892 | 176.8158 | 226.46071 | 95.166664 | 23,951 | 47,267 | 50.705002 | 18 | 23,847 | 89,089.156 | 293.54999 | 208 | 3,422 | 218 | 112.05328 | 6.421248 | 7.109532 | 1,165 | 570 | 14.25 | 2.55 | 22.228281 | 12.922606 | 12.101122 | 6.973458 | 5.210537 | 3.276214 | 0.555707 | 0.307681 | 0.18335 | 0.095527 | 0.056636 | 0.032438 | 5,037.3335 | 213.47513 | 6.377605 | 180 | 0.923043 | 16 | 5.333334 | 5.006945 | 3 | 2.073333 | 1.626168 | 0.991319 | 0.837766 | 0.53125 | 0.717788 | 0.380952 | 0.080808 | 0.080757 | 0.045455 | 0.033441 | 0.024639 | 0.015489 | 0.016755 | 0.010625 | 0.013543 | 0.688922 | 32,721 | 96.109253 | 176.8158 | 126.96639 | 0 | 0 | 27.027779 | 44 | 118 | 25 | 0 | 317 | 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 | 4,835.9849 | 4,944.8711 | 4,827.3677 | 6,811.5576 | 7,261.0674 | 1.959286 | 1.912508 | 1.961827 | 1.430205 | 1.354692 | 18 | 9 | 1 | 1.619494 | 30.508783 | 18.997169 | 21.815159 | 13.675692 | 11.607474 | 8.414193 | 30.258783 | 18.143616 | 20.528927 | 12.860917 | 10.577445 | 7.102567 | 0.75647 | 0.431991 | 0.311044 | 0.176177 | 0.114972 | 0.073985 | 4.558529 | 391.89029 | 34.577026 | 12.983131 | 13.957231 | 11.222952 | 0.622083 | 0.312812 | 0.159105 | 0.084194 | 129.88889 | 0 | 0 | 1 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 40 | 42 | 17 | 17 | 3 | 3 | 1 | 1 | 31 | -14 | 0.425 | -1.647059 | 0.176471 | 670.8576 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 669.07666 | 56.628929 | 37.475422 | 121.56094 | 31.595757 | 113.40334 | 15.429726 | 0 | 0 | 17.775217 | 276.98825 | 28.171394 | 14.640387 | 51.570648 | 119.64085 | 0 | 30.917171 | 16.707212 | 172.0267 | 163.40878 | 36.498634 | 0 | 8.188327 | 0.980913 | 28.106575 | 630 |
Clc1cc(-c2cc3c(OC(CC34N=C(N)N(C)C4=O)(C)C)cc2)c(F)cc1 | BACE_631 | 1 | null | 7.443698 | 387.83521 | 3.6175 | 3 | 0 | 1 | 27 | 0 | 1 | 4 | 67.919998 | 66.946999 | 100.8953 | 45.992001 | 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 | 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 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 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 | 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 | 12.4437 | 0 | 2.0416 | 0 | 0 | 17.6313 | 0 | 0 | 0 | 2.2565 | 8.0458 | 0 | 0.6568 | 0 | 9.3213 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5125 | 0 | 2.8552 | 0 | 0 | 0 | 0 | 0 | 16.3993 | 8.7239 | 0 | 0 | 0 | 17.0397 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.3452 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1479 | 0 | 2.0416 | 0 | 0 | 2.9385 | 0 | 0 | 0 | 1.1283 | 1.341 | 0 | 0.3284 | 0 | 9.3213 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5125 | 0 | 2.8552 | 0 | 0 | 0 | 0 | 0 | 16.3993 | 8.7239 | 0 | 0 | 0 | 17.0397 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.3452 | 0 | 0 | 0 | 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 | 401.60495 | 192 | 418.11111 | 52 | 18.898424 | 1.8 | 2.013635 | 0.230031 | 1,638 | 4.666667 | 24.857391 | 27 | 2.405779 | 0.198451 | 1,682.705 | 110.40794 | 129.06281 | 59.333332 | 7,123 | 11,765.777 | 19.802469 | 13 | 7,295 | 19,531.889 | 121.33334 | 84 | 1,008 | 84 | 40.861874 | 6.367395 | 2.429586 | 477 | 222 | 8.222222 | 1.193416 | 15.215411 | 8.553827 | 7.568084 | 5.039849 | 3.763943 | 2.425394 | 0.563534 | 0.285128 | 0.157668 | 0.076361 | 0.041362 | 0.021464 | 1,155.6952 | 105.76343 | 2.746784 | 1,050 | 0.855383 | 9 | 4.888889 | 3.861111 | 2.716111 | 1.573611 | 0.880907 | 0.614619 | 0.467396 | 0.249383 | 0.049383 | 0.3 | 0.101852 | 0.074252 | 0.054322 | 0.032784 | 0.023808 | 0.020487 | 0.016693 | 0.012469 | 0.006173 | 0.636667 | 5,671 | 67.06768 | 110.40794 | 82.436974 | 0 | 0 | 14.416667 | 6 | 24 | 0 | 0 | 24 | 27 | 0 | 0 | 5 | 0 | 0 | 15 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,276.2122 | 1,288.7885 | 1,275.1141 | 1,601.5465 | 1,677.5261 | 2.055586 | 2.041122 | 2.056812 | 1.675604 | 1.608375 | 10 | 5 | 1 | 1.607602 | 20.060114 | 12.91614 | 13.514793 | 11.077906 | 9.297516 | 7.478587 | 19.560114 | 12.627464 | 13.106545 | 10.815717 | 9.078099 | 6.934778 | 0.724449 | 0.420915 | 0.273053 | 0.163874 | 0.099759 | 0.064211 | 3.533401 | 258.62219 | 20.661026 | 7.269164 | 5.722907 | 5.562533 | 0.618871 | 0.366525 | 0.201399 | 0.123024 | 66.944443 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.740741 | -2 | 0.1 | 415.29752 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 415.29752 | 50.678848 | 40.783108 | 45.990231 | 9.751966 | 16.265728 | 12.662333 | 0 | 0 | 17.775217 | 221.39008 | 9.751966 | 30.791382 | 27.482035 | 0.447259 | 0 | 35.487076 | 65.467766 | 143.81851 | 64.76268 | 25.751898 | 3.556777 | 7.98017 | 0 | 0 | 631 |
FC1(F)COC(=NC1(C)c1cc(NC(=O)c2nn(cc2)C(F)F)ccc1F)N | BACE_632 | 1 | null | 7.443698 | 403.3067 | 2.6189 | 4 | 1 | 4 | 28 | 0 | 1 | 3 | 94.529999 | 92.334999 | 86.827904 | 38.195 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 5 | 1 | 0 | 0 | 2 | 4 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 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 | 3.0215 | 0 | 0.1035 | 0 | 0 | 11.0357 | -2.3328 | 0 | 0 | 0.2695 | 1.6852 | 0 | -4.3082 | 0 | 8.3387 | 0 | 0 | 3.8414 | 0 | 0 | 0 | 5.1484 | 4.4209 | 0 | 0 | 1.0832 | 0 | 0 | 0 | 14.2418 | 6.3201 | 0 | 0 | 0 | 81.306801 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.0215 | 0 | 0.1035 | 0 | 0 | 2.2071 | -2.3328 | 0 | 0 | 0.1347 | 0.4213 | 0 | -2.1541 | 0 | 8.3387 | 0 | 0 | 3.8414 | 0 | 0 | 0 | 5.1484 | 4.4209 | 0 | 0 | 1.0832 | 0 | 0 | 0 | 14.2418 | 6.3201 | 0 | 0 | 0 | 16.2614 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 604 | 182 | 499 | 49 | 18.492958 | 1.731959 | 1.935688 | 0.23254 | 2,066 | 5.465609 | 26.398781 | 23 | 2.740416 | 0.22897 | 4,775.1641 | 109.60113 | 139.31612 | 68 | 8,678 | 19,039 | 23.285715 | 12 | 8,703 | 41,411 | 147.57143 | 107 | 1,136 | 108 | 73.459145 | 6.404333 | 4.837915 | 610 | 292 | 10.428572 | 1.540816 | 14.296518 | 7.839795 | 6.122777 | 4.236984 | 2.502528 | 1.490604 | 0.51059 | 0.261326 | 0.133104 | 0.070616 | 0.03575 | 0.017745 | 1,695.1666 | 101.58531 | 4.548319 | 180 | 0.783979 | 9 | 5.555556 | 3 | 2.686667 | 1.055556 | 0.719274 | 0.542552 | 0.340624 | 0.285008 | 0.241614 | 0.3 | 0.120773 | 0.061224 | 0.059704 | 0.025745 | 0.020551 | 0.019377 | 0.012165 | 0.010962 | 0.012081 | 0.630501 | 8,524 | 65.533775 | 109.60113 | 85.83374 | 0 | 0 | 19 | 60 | 57 | 0 | 0 | 168 | 0 | 0 | 0 | 9 | 0 | 0 | 73 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 84 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,612.3002 | 1,616.9644 | 1,607.9736 | 2,366.2075 | 2,607.6543 | 2.093615 | 2.088545 | 2.097677 | 1.484246 | 1.361667 | 13 | 7 | 0.857143 | 1.640784 | 20.689871 | 13.031513 | 13.202392 | 10.669901 | 7.581371 | 6.150106 | 20.689871 | 13.031513 | 13.202392 | 10.669901 | 7.581371 | 5.764023 | 0.738924 | 0.434384 | 0.287008 | 0.177832 | 0.108305 | 0.072962 | 3.691893 | 247.42198 | 22.392414 | 8.447492 | 6.881808 | 6.755705 | 0.61335 | 0.361361 | 0.175676 | 0.102402 | 92.333336 | 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 | 406.93152 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 406.93152 | 36.517349 | 28.7836 | 90.774353 | 19.400335 | 48.390018 | 10.364537 | 40.736389 | 0 | 17.775217 | 114.18971 | 9.751966 | 30.791382 | 71.827621 | 47.566967 | 0 | 0 | 44.625713 | 51.12484 | 75.72567 | 58.281925 | -5.536391 | 9.75903 | 7.691464 | 5.321322 | 632 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)c2c1cc(F)cc2F)c1cc(ncc1)C(F)F | BACE_633 | 1 | null | 7.441291 | 467.39349 | 3.9542 | 4 | 0 | 4 | 34 | 0 | 1 | 5 | 77.050003 | 98.919998 | 114.0909 | 55.271999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 1 | 0 | 0 | 1 | 10 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 0 | 0 | 0 | 0 | 0 | 26.024599 | -2.2476 | 0 | 0 | 0.5859 | 5.6836 | 0 | -1.0169 | 0 | 8.8849 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8663 | 15.0648 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 82.3713 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2.3659 | -2.2476 | 0 | 0 | 0.5859 | 0.5684 | 0 | -1.0169 | 0 | 8.8849 | 0 | 0 | 0 | 0 | 0 | 0 | 5.8663 | 5.0216 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.4743 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 190 | 654 | 234 | 587 | 65 | 24.96685 | 1.915493 | 2.084063 | 0.200133 | 2,979 | 5.310161 | 30.115404 | 30 | 2.604451 | 0.176547 | 1,810.6841 | 154.815 | 174.93436 | 78 | 12,989 | 26,143 | 29.896194 | 14 | 13,603 | 54,632 | 175.23529 | 111 | 2,184 | 142 | 73.856865 | 6.795 | 4.241952 | 701 | 323 | 9.5 | 1.294118 | 17.184231 | 9.961991 | 7.609484 | 5.667243 | 4.113488 | 2.574744 | 0.505419 | 0.262158 | 0.1335 | 0.069113 | 0.036083 | 0.018132 | 2,245.7585 | 216.9613 | 2.866001 | 6,264 | 0.786473 | 8 | 5.111111 | 4.013889 | 2.531667 | 2.0875 | 1.42703 | 0.99054 | 0.687846 | 0.366566 | 0.127946 | 0.210526 | 0.089669 | 0.061752 | 0.036691 | 0.029821 | 0.020099 | 0.015239 | 0.012738 | 0.009164 | 0.006093 | 0.485699 | 11,299 | 88.035095 | 154.815 | 104.29826 | 0 | 0 | 20 | 68 | 0 | 0 | 0 | 186 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 80 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,299.0952 | 2,303.0198 | 2,293.5083 | 2,737.855 | 2,897.1646 | 1.918751 | 1.916265 | 1.922108 | 1.671128 | 1.599947 | 12 | 6 | 1 | 1.492561 | 24.034805 | 16.307405 | 15.448315 | 13.266194 | 11.641119 | 8.4663 | 24.034805 | 16.307405 | 15.448315 | 13.266194 | 11.641119 | 8.266316 | 0.706906 | 0.429142 | 0.271023 | 0.161783 | 0.102115 | 0.060338 | 4.07983 | 362.05893 | 25.359415 | 10.22467 | 7.372482 | 7.626226 | 0.596133 | 0.361941 | 0.207692 | 0.123374 | 98.916664 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 38 | 27 | 28 | 5 | 4 | 0.8 | 1.25 | 52 | -24 | 0.794118 | -1.777778 | 0.148148 | 437.23047 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 437.23047 | 12.853045 | 58.251316 | 98.49704 | 32.765686 | 23.915787 | 30.304316 | 41.025097 | 0 | 53.325649 | 86.292534 | 0 | 32.001633 | 108.24613 | 0 | 0 | 8.579997 | 48.192497 | 47.904594 | 109.97911 | 78.028717 | 0 | 0 | 4.2978 | 0 | 633 |
Fc1ccc(cc1-c1cccnc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1cc(C)c(OC)cc1 | BACE_634 | 1 | null | 7.43 | 465.47031 | 3.9794 | 4 | 0 | 4 | 34 | 0 | 1 | 5 | 76.099998 | 87.002998 | 121.288 | 56.359001 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 10 | 0 | 0 | 0 | 2 | 7 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 7.7188 | 0 | 1.3702 | 0 | 0 | 31.4877 | 0 | 0 | 0 | 2.5 | 11.3546 | 0 | -2.5785 | 0 | 9.5097 | 0 | 0 | 0 | 0 | 0 | 0 | 12.7398 | 5.5932 | 2.6439 | 0 | 0 | 0 | 0 | 0 | 0 | 7.896 | 0 | 0 | 0 | 53.194901 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.8594 | 0 | 0.6851 | 0 | 0 | 3.1488 | 0 | 0 | 0 | 1.25 | 1.6221 | 0 | -1.2892 | 0 | 9.5097 | 0 | 0 | 0 | 0 | 0 | 0 | 6.3699 | 5.5932 | 2.6439 | 0 | 0 | 0 | 0 | 0 | 0 | 7.896 | 0 | 0 | 0 | 17.7316 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 568 | 236 | 548 | 65 | 24.849066 | 1.906542 | 2.076855 | 0.200606 | 3,047 | 5.431373 | 30.262508 | 31 | 2.674756 | 0.1817 | 1,982.9977 | 153.89409 | 175.64525 | 76 | 13,283 | 23,948 | 31.982698 | 14 | 13,915 | 44,695 | 179.23529 | 114 | 2,218 | 146 | 55.029404 | 6.899083 | 4.292451 | 736 | 339 | 9.970589 | 1.32872 | 18.596062 | 10.662073 | 8.383069 | 6.156967 | 4.464594 | 2.773191 | 0.546943 | 0.280581 | 0.144536 | 0.075085 | 0.039862 | 0.019668 | 2,234.4827 | 215.87195 | 2.853431 | 6,264 | 0.841743 | 9 | 5.777778 | 3.923611 | 2.797222 | 1.938333 | 1.639184 | 1.102501 | 0.611765 | 0.477816 | 0.235078 | 0.236842 | 0.099617 | 0.060363 | 0.042382 | 0.028505 | 0.025612 | 0.0175 | 0.011329 | 0.011945 | 0.009403 | 0.534096 | 11,914 | 87.728264 | 153.89409 | 103.13046 | 0 | 0 | 19 | 47 | 39 | 0 | 0 | 87 | 0 | 0 | 0 | 0 | 0 | 0 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 22 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,384.8928 | 2,388.1377 | 2,381.7219 | 2,931.8027 | 3,096.9531 | 1.855822 | 1.853735 | 1.857569 | 1.555433 | 1.485874 | 13 | 7 | 0.857143 | 1.462147 | 24.087212 | 16.247986 | 15.675933 | 13.438885 | 11.386066 | 8.601785 | 24.087212 | 16.247986 | 15.675933 | 13.438885 | 11.386066 | 8.401801 | 0.708447 | 0.427579 | 0.270275 | 0.163889 | 0.101661 | 0.061778 | 4.103079 | 360.12125 | 25.472137 | 9.941978 | 7.428715 | 7.448336 | 0.600229 | 0.361979 | 0.200517 | 0.12007 | 87 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 38 | 27 | 29 | 5 | 3 | 0.6 | 1.666667 | 55 | -26 | 0.794118 | -1.925926 | 0.111111 | 501.04349 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 501.04349 | 48.93737 | 62.533512 | 58.377903 | 30.322231 | 31.265057 | 10.745362 | 36.036945 | 0 | 17.775217 | 205.04988 | 9.751966 | 32.001633 | 63.518978 | 0.447259 | 0 | 34.319988 | 52.279442 | 93.237289 | 173.93533 | 39.553368 | 3.271739 | 0 | -1.273525 | 0 | 634 |
S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | BACE_635 | 1 | null | 7.420217 | 631.71051 | 2.1708 | 6 | 4 | 12 | 44 | 1 | 3 | 4 | 153.52 | 116.753 | 160.49741 | 73.653999 | 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 | 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 | 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 | 7 | 0 | 0 | 10 | 2 | 0 | 0 | 2 | 8 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 3 | 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 | 7.5292 | 0 | 15.7689 | 0 | 0 | 32.8367 | 1.6389 | 0 | 0 | 2.4698 | 12.3709 | 0 | 0 | 0 | 0 | 4.8271 | 0 | 5.6787 | 0 | 0 | 0 | 5.1645 | 0 | 3.1662 | 0 | 0 | 0 | 0 | 30.8843 | 52.054501 | 7.9793 | 0 | 0 | 0 | 35.1245 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8211 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.7646 | 0 | 2.2527 | 0 | 0 | 3.2837 | 0.8194 | 0 | 0 | 1.2349 | 1.5464 | 0 | 0 | 0 | 0 | 4.8271 | 0 | 5.6787 | 0 | 0 | 0 | 5.1645 | 0 | 3.1662 | 0 | 0 | 0 | 0 | 15.4421 | 17.3515 | 7.9793 | 0 | 0 | 0 | 17.562201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8211 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 226 | 665.02368 | 261 | 537.9231 | 70 | 30.224344 | 1.82699 | 1.987578 | 0.181895 | 7,272 | 7.687104 | 38.554333 | 28 | 3.180913 | 0.199981 | 109,171.03 | 202.07228 | 254.34277 | 97.666664 | 30,501 | 52,663.309 | 56.247932 | 15 | 31,391 | 93,039.078 | 330.54544 | 222 | 4,776 | 268 | 82.767105 | 6.653215 | 5.399034 | 1,299 | 618 | 14.045455 | 2.049587 | 24.840185 | 14.807257 | 11.495132 | 8.150555 | 5.72804 | 3.241285 | 0.56455 | 0.315048 | 0.174169 | 0.099397 | 0.055612 | 0.030578 | 6,414.6665 | 367.4986 | 5.718928 | 1,296 | 0.945144 | 11.5 | 5.111111 | 3.5625 | 2.542222 | 2.034722 | 1.507755 | 0.788194 | 0.838498 | 0.545 | 0.454852 | 0.244681 | 0.077441 | 0.050893 | 0.037386 | 0.029489 | 0.020103 | 0.010236 | 0.011979 | 0.007786 | 0.006406 | 0.489993 | 39,426 | 106.27012 | 202.07228 | 141.79782 | 0 | 0 | 25.777779 | 39 | 164 | 23 | 0 | 74 | 0 | 0 | 0 | 141 | 39 | 0 | 134 | 0 | 0 | 0 | 0 | 0 | 24 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,899.5698 | 6,041.9937 | 5,897.5137 | 7,836.4175 | 8,203.7666 | 1.745944 | 1.707762 | 1.74632 | 1.33486 | 1.277276 | 18 | 9 | 1 | 1.427371 | 32.104797 | 21.803848 | 20.725756 | 16.463531 | 13.422193 | 8.702061 | 31.854795 | 20.982735 | 19.42107 | 15.361069 | 12.40571 | 8.078934 | 0.723973 | 0.446441 | 0.294259 | 0.18733 | 0.120444 | 0.076216 | 5.021708 | 448.25308 | 37.20517 | 17.683895 | 15.005752 | 14.953008 | 0.583658 | 0.335607 | 0.172633 | 0.09273 | 116.30556 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 47 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.545455 | -1.666667 | 0.166667 | 740.95679 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 739.1759 | 67.386917 | 102.66863 | 133.93236 | 9.751966 | 21.871319 | 21.1099 | 0 | 0 | 35.550434 | 348.68527 | 28.171394 | 36.355881 | 42.329433 | 33.175568 | 11.863713 | 17.159994 | 85.78997 | 193.78992 | 208.34406 | 35.244987 | 0 | 24.068117 | 0 | 24.663788 | 635 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1 | BACE_637 | 1 | null | 7.420217 | 622.76489 | 4.9952 | 4 | 3 | 17 | 45 | 0 | 4 | 4 | 95.480003 | 107.668 | 169.5816 | 77.505997 | 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 | 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 | 10 | 0 | 0 | 12 | 4 | 0 | 0 | 2 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.8193 | 0 | 28.6453 | 0 | 0 | 43.580799 | 5.3984 | 0 | 0 | 3.6605 | 10.9478 | 0 | 0 | 0 | 0 | 5.0602 | 0 | 6.4489 | 0 | 0 | 0 | 0 | 0 | 4.3438 | 0 | 0 | 0 | 0 | 18.308001 | 39.342201 | 8.1475 | 0 | 0 | 0 | 36.196201 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4096 | 0 | 2.8645 | 0 | 0 | 3.6317 | 1.3496 | 0 | 0 | 1.8302 | 1.8246 | 0 | 0 | 0 | 0 | 5.0602 | 0 | 6.4489 | 0 | 0 | 0 | 0 | 0 | 4.3438 | 0 | 0 | 0 | 0 | 18.308001 | 19.671101 | 8.1475 | 0 | 0 | 0 | 18.098101 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 224 | 595 | 256 | 537 | 66 | 31.61064 | 1.888112 | 2.01871 | 0.177862 | 7,806 | 7.884849 | 39.355423 | 25 | 3.209559 | 0.199497 | 12,837.671 | 205.09494 | 262.19315 | 98.5 | 32,725 | 52,531 | 62.109631 | 13 | 33,719 | 85,942 | 346.93332 | 229 | 5,307 | 277 | 66.903236 | 7.034181 | 2.392893 | 1,380 | 657 | 14.6 | 1.982222 | 26.261124 | 15.993783 | 11.943811 | 8.577491 | 5.838573 | 3.775074 | 0.58358 | 0.333204 | 0.186622 | 0.107219 | 0.060818 | 0.037011 | 7,102.8667 | 398.16858 | 5.571228 | 1,080 | 0.999611 | 9 | 4.222222 | 3.319444 | 2.196667 | 1.681111 | 1.198413 | 0.895018 | 0.791163 | 0.510949 | 0.453935 | 0.1875 | 0.065972 | 0.050295 | 0.033795 | 0.024722 | 0.016195 | 0.01105 | 0.009648 | 0.006387 | 0.00582 | 0.405564 | 42,910 | 106.57865 | 205.09494 | 136.6187 | 0 | 0 | 25.25 | 14 | 65 | 0 | 0 | 46 | 0 | 0 | 0 | 51 | 0 | 0 | 78 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,863.4048 | 6,871.6055 | 6,861.4434 | 8,656.3301 | 9,152.332 | 1.609623 | 1.607739 | 1.609904 | 1.281146 | 1.213449 | 19 | 10 | 0.9 | 1.423249 | 32.183224 | 21.765591 | 18.955206 | 15.264112 | 12.145973 | 8.055881 | 32.183224 | 21.765591 | 18.955206 | 15.264112 | 12.145973 | 7.753131 | 0.715183 | 0.45345 | 0.296175 | 0.190801 | 0.126521 | 0.079929 | 5.217979 | 451.89035 | 37.696796 | 19.773581 | 17.734291 | 16.564459 | 0.567355 | 0.325954 | 0.174424 | 0.09423 | 107.66666 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 48 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.511111 | -1.652174 | 0.173913 | 824.0119 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 822.23102 | 82.152641 | 119.59846 | 94.724991 | 9.751966 | 7.938765 | 16.425537 | 0 | 0 | 35.550434 | 457.86914 | 28.171394 | 42.655674 | 36.25539 | 0 | 0 | 79.264427 | 61.289234 | 259.40051 | 233.14801 | 35.014828 | 0 | 24.148668 | 0 | 24.663788 | 637 |
Clc1cc(cc(F)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | BACE_638 | 1 | null | 7.408936 | 387.83521 | 3.6175 | 3 | 0 | 1 | 27 | 0 | 1 | 4 | 67.919998 | 66.946999 | 100.8953 | 45.992001 | 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 | 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 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 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 | 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 | 12.483 | 0 | 2.0663 | 0 | 0 | 17.8309 | 0 | 0 | 0 | 2.2988 | 8.3971 | 0 | 0.7103 | 0 | 9.3344 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5371 | 0 | 2.8729 | 0 | 0 | 0 | 0 | 0 | 16.417 | 8.7486 | 0 | 0 | 0 | 16.2498 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2549 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.161 | 0 | 2.0663 | 0 | 0 | 2.9718 | 0 | 0 | 0 | 1.1494 | 1.3995 | 0 | 0.3551 | 0 | 9.3344 | 0 | 0 | 0 | 0 | 0 | 0 | 6.5371 | 0 | 2.8729 | 0 | 0 | 0 | 0 | 0 | 16.417 | 8.7486 | 0 | 0 | 0 | 16.2498 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 7.2549 | 0 | 0 | 0 | 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 | 401.60495 | 191 | 417.11111 | 51 | 18.898424 | 1.8 | 2.013635 | 0.230031 | 1,656 | 4.717949 | 24.917171 | 27 | 2.405779 | 0.201173 | 1,673.2675 | 109.98889 | 129.34782 | 59.333332 | 7,200 | 11,975 | 20.123457 | 13 | 7,379 | 20,061.666 | 122.66666 | 85 | 1,017 | 82 | 39.727886 | 6.093775 | 2.399756 | 479 | 223 | 8.259259 | 1.231824 | 15.215411 | 8.547844 | 7.602039 | 4.996326 | 3.777753 | 2.408435 | 0.563534 | 0.284928 | 0.158376 | 0.076867 | 0.041514 | 0.021698 | 1,165.0286 | 106.61757 | 2.799206 | 1,050 | 0.854784 | 9.5 | 4.444445 | 3.861111 | 2.716111 | 1.601389 | 0.738866 | 0.689272 | 0.354009 | 0.369699 | 0.049383 | 0.316667 | 0.092593 | 0.075708 | 0.054322 | 0.034072 | 0.019969 | 0.024617 | 0.012643 | 0.018485 | 0.004115 | 0.649076 | 5,814 | 66.83564 | 109.98889 | 82.335953 | 0 | 0 | 14.416667 | 6 | 24 | 0 | 0 | 27 | 27 | 0 | 0 | 5 | 0 | 0 | 17 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,288.2122 | 1,300.7885 | 1,287.1141 | 1,613.5465 | 1,689.5261 | 2.0365 | 2.022252 | 2.037667 | 1.663509 | 1.597427 | 10 | 5 | 1 | 1.590259 | 20.060114 | 12.899303 | 13.63296 | 10.807318 | 9.63073 | 7.039518 | 19.560114 | 12.610628 | 13.224712 | 10.571615 | 9.278171 | 6.647083 | 0.724449 | 0.420354 | 0.275515 | 0.16264 | 0.101958 | 0.062708 | 3.547695 | 257.52383 | 20.661026 | 7.269164 | 5.947767 | 5.562533 | 0.618122 | 0.359195 | 0.202453 | 0.119758 | 66.944443 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 30 | 20 | 22 | 4 | 2 | 0.5 | 2 | 42 | -20 | 0.740741 | -2 | 0.1 | 415.29752 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 415.29752 | 50.678848 | 40.783108 | 45.990231 | 9.751966 | 16.265728 | 12.662333 | 0 | 0 | 17.775217 | 221.39008 | 9.751966 | 30.791382 | 27.482035 | 0.447259 | 0 | 35.487076 | 67.424088 | 141.86218 | 64.76268 | 25.751898 | 3.556777 | 7.98017 | 0 | 0 | 638 |
S1(=O)(=O)N(c2cc(cc3n(cc(CC1)c23)CC)C(=O)NC([C@H](O)C[NH2+]CCF)Cc1ccccc1)C | BACE_640 | 1 | null | 7.39794 | 517.63599 | 1.0459 | 3 | 3 | 10 | 36 | 1 | 3 | 4 | 116.63 | 89.251999 | 134.03259 | 61.987 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 2 | 0 | 7 | 0 | 0 | 8 | 2 | 0 | 0 | 1 | 4 | 2 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 8.4711 | 0 | 14.9219 | 0 | 0 | 30.074499 | 2.2533 | 0 | 0 | 1.1225 | 9.029 | 4.5845 | 0 | 0 | 0 | 4.6225 | 0 | 5.879 | 0 | 0 | 0 | 0 | 0 | 3.1199 | 0 | 4.0056 | 0 | 0 | 17.2008 | 51.5966 | 0 | 0 | 0 | 0 | 17.979799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7445 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2355 | 0 | 2.1317 | 0 | 0 | 3.7593 | 1.1266 | 0 | 0 | 1.1225 | 2.2572 | 2.2923 | 0 | 0 | 0 | 4.6225 | 0 | 5.879 | 0 | 0 | 0 | 0 | 0 | 3.1199 | 0 | 4.0056 | 0 | 0 | 17.2008 | 17.1989 | 0 | 0 | 0 | 0 | 17.979799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7445 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 190 | 489.02368 | 226 | 396.92307 | 64 | 25.254532 | 1.854077 | 2.016805 | 0.19899 | 3,989 | 6.331746 | 32.415901 | 26 | 2.839639 | 0.202214 | 7,020.2607 | 157.56239 | 193.72066 | 78.166664 | 16,896 | 27,138.924 | 36.290123 | 13 | 17,349 | 44,700.539 | 221.61111 | 155 | 2,398 | 182 | 56.52758 | 6.509385 | 5.292447 | 875 | 411 | 11.416667 | 1.671296 | 20.952057 | 12.865291 | 9.978317 | 7.46946 | 5.087352 | 3.620929 | 0.582002 | 0.329879 | 0.178184 | 0.099593 | 0.053551 | 0.028967 | 3,300.6157 | 229.47272 | 4.64317 | 1,140 | 0.989638 | 8 | 4.666667 | 3.104167 | 2.865556 | 1.809167 | 1.233515 | 0.630244 | 0.526077 | 0.503133 | 0.369154 | 0.205128 | 0.083333 | 0.048503 | 0.046219 | 0.029658 | 0.020907 | 0.011671 | 0.010736 | 0.009865 | 0.007691 | 0.466021 | 18,224 | 87.867607 | 157.56239 | 116.98265 | 0 | 0 | 20.027779 | 36 | 92 | 22 | 0 | 34 | 0 | 0 | 0 | 41 | 17 | 0 | 43 | 0 | 0 | 0 | 0 | 0 | 13 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,176.9509 | 3,269.3728 | 3,176.2158 | 4,196.8188 | 4,363.6968 | 1.853128 | 1.803146 | 1.853319 | 1.421592 | 1.368876 | 14 | 7 | 1 | 1.474541 | 26.121668 | 18.066666 | 17.149416 | 14.478228 | 10.991702 | 9.065133 | 25.871668 | 17.24555 | 15.802455 | 13.360522 | 10.219825 | 8.031249 | 0.718657 | 0.442194 | 0.282187 | 0.17814 | 0.107577 | 0.066927 | 4.367147 | 356.74515 | 29.424488 | 13.196901 | 9.552358 | 10.786447 | 0.583036 | 0.343862 | 0.178524 | 0.107819 | 88.805557 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 36 | 39 | 19 | 24 | 4 | -1 | -0.25 | -4 | 49 | -25 | 0.527778 | -2.631579 | -0.052632 | 623.92224 | 13.409775 | 0 | 0 | 0 | 0 | 0 | 0 | 610.51245 | 70.29097 | 76.928642 | 113.07536 | 22.550739 | 6.659215 | 0 | 0 | 0 | 0 | 334.4173 | 18.118513 | 17.938335 | 24.797474 | 33.175568 | 0 | 42.899986 | 41.086876 | 203.66588 | 170.08205 | 31.613956 | 0 | 15.87979 | 0 | 24.663788 | 640 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(cnc1)C#N | BACE_642 | 1 | null | 7.39794 | 577.71759 | 0.8802 | 5 | 4 | 12 | 41 | 0 | 3 | 4 | 160.41 | 98.751999 | 158.18629 | 71.742996 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 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 | 1 | 0 | 8 | 0 | 0 | 11 | 2 | 0 | 1 | 1 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 3 | 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 | 4.559 | 0 | 19.570299 | 0 | 0 | 39.900501 | 2.3331 | 0 | 3.1336 | 1.1987 | 13.0613 | 0 | 0 | 0 | 0 | 4.8292 | 0 | 12.0147 | 0 | 11.0339 | 0 | 0 | 5.8982 | 3.3931 | 0 | 0 | 0 | 0 | 17.6444 | 52.481499 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6384 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.559 | 0 | 2.4463 | 0 | 0 | 3.6273 | 1.1665 | 0 | 3.1336 | 1.1987 | 2.1769 | 0 | 0 | 0 | 0 | 4.8292 | 0 | 6.0074 | 0 | 11.0339 | 0 | 0 | 5.8982 | 3.3931 | 0 | 0 | 0 | 0 | 17.6444 | 17.493799 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6384 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 208 | 527.02368 | 239 | 448.92307 | 63 | 29.00795 | 1.899614 | 2.028935 | 0.18567 | 6,166 | 7.519512 | 36.636536 | 25 | 3.190602 | 0.211307 | 3,339.8079 | 180.85553 | 233.11978 | 87.666664 | 26,071 | 41,675.691 | 51.580013 | 12 | 27,020 | 68,701.383 | 300.78049 | 205 | 3,927 | 241 | 58.072823 | 6.610425 | 5.227813 | 1,214 | 574 | 14 | 2.146342 | 23.460464 | 14.455944 | 10.890093 | 7.673991 | 5.513815 | 3.057747 | 0.572206 | 0.328544 | 0.181502 | 0.10232 | 0.058658 | 0.031852 | 5,437.6665 | 333.53363 | 5.969816 | 1,296 | 0.985633 | 9 | 4.222222 | 2.8125 | 2.28 | 1.694444 | 1.181225 | 0.609375 | 0.620559 | 0.485 | 0.305887 | 0.204545 | 0.07037 | 0.044643 | 0.037377 | 0.026476 | 0.01763 | 0.009233 | 0.010173 | 0.007951 | 0.004934 | 0.428399 | 33,106 | 97.049232 | 180.85553 | 131.80304 | 0 | 0 | 22.277779 | 124 | 194 | 52 | 0 | 0 | 0 | 0 | 0 | 41 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5,037.5596 | 5,149.6128 | 5,038.3647 | 6,550.939 | 6,820.8408 | 1.6691 | 1.634224 | 1.668833 | 1.288382 | 1.236288 | 18 | 9 | 1 | 1.371937 | 29.494066 | 20.605471 | 18.955406 | 15.221537 | 12.46352 | 8.142979 | 29.244066 | 19.784357 | 17.650719 | 14.119075 | 11.447039 | 7.515438 | 0.71327 | 0.449644 | 0.294179 | 0.188254 | 0.121777 | 0.078286 | 4.923863 | 401.13251 | 34.374638 | 17.263882 | 14.887749 | 14.474138 | 0.571777 | 0.329222 | 0.174733 | 0.096727 | 98.305557 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 44 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.585366 | -1.666667 | 0.166667 | 708.64789 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 706.86694 | 61.439693 | 94.088631 | 167.54149 | 21.84379 | 27.399853 | 9.368727 | 0 | 0 | 0 | 326.9657 | 18.41943 | 34.159103 | 6.779002 | 51.458008 | 0 | 53.205711 | 56.490665 | 218.60178 | 177.62277 | 51.367836 | 0 | 15.87979 | 0 | 24.663788 | 642 |
o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1 | BACE_643 | 1 | null | 7.39794 | 394.4668 | 3.4095 | 4 | 1 | 4 | 29 | 0 | 1 | 4 | 100.93 | 66.751999 | 106.6354 | 47.960999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 5 | 0 | 0 | 6 | 1 | 0 | 0 | 3 | 4 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 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 | 7.8218 | 0 | 15.6882 | 0 | 0 | 20.5396 | 1.8912 | 0 | 0 | 3.5752 | 7.5512 | 0 | 0.2817 | 0 | 9.770001 | 0 | 0 | 4.8581 | 0 | 0 | 0 | 7.1277 | 0 | 3.1649 | 0 | 0 | 0 | 0 | 0 | 32.987499 | 0 | 7.0964 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.9109 | 0 | 3.1376 | 0 | 0 | 3.4233 | 1.8912 | 0 | 0 | 1.1917 | 1.8878 | 0 | 0.2817 | 0 | 9.770001 | 0 | 0 | 4.8581 | 0 | 0 | 0 | 7.1277 | 0 | 3.1649 | 0 | 0 | 0 | 0 | 0 | 16.493799 | 0 | 7.0964 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 396 | 193 | 414 | 51 | 20.977865 | 1.901639 | 2.061378 | 0.218333 | 2,144 | 5.280788 | 26.928684 | 24 | 2.653976 | 0.210674 | 412.08615 | 117.93146 | 144.33353 | 63 | 9,327 | 14,897 | 24.537455 | 11 | 9,702 | 24,223 | 147.86208 | 102 | 1,330 | 100 | 35.578644 | 6.331304 | 2.277193 | 602 | 279 | 9.620689 | 1.410226 | 16.773508 | 10.026938 | 7.903153 | 6.090096 | 4.264381 | 2.5424 | 0.578397 | 0.313342 | 0.168152 | 0.090897 | 0.052005 | 0.025681 | 1,745.7333 | 149.26712 | 4.104583 | 900 | 0.940025 | 6.5 | 4.666667 | 3.548611 | 1.878889 | 1.121944 | 0.765941 | 0.488733 | 0.365583 | 0.249066 | 0.195702 | 0.203125 | 0.099291 | 0.069581 | 0.036841 | 0.022439 | 0.017408 | 0.01481 | 0.013057 | 0.008895 | 0.007828 | 0.485446 | 8,388 | 69.978935 | 117.93146 | 87.345146 | 0 | 0 | 15.5 | 24 | 71 | 0 | 0 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,769.9524 | 1,771.5183 | 1,770.2249 | 2,189.3459 | 2,298.1018 | 1.80216 | 1.800592 | 1.801892 | 1.472012 | 1.405782 | 12 | 6 | 1 | 1.48898 | 20.595648 | 13.930395 | 12.791089 | 11.481517 | 8.931704 | 6.397692 | 20.595648 | 13.930395 | 12.791089 | 11.481517 | 8.931704 | 5.811625 | 0.710195 | 0.435325 | 0.272151 | 0.171366 | 0.108923 | 0.065299 | 3.84496 | 271.44852 | 22.203125 | 9.24038 | 7.277201 | 7.074666 | 0.592715 | 0.370508 | 0.206545 | 0.112122 | 66.75 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 29 | 32 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.758621 | -1.636364 | 0.181818 | 486.79599 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 486.79599 | 62.999836 | 37.07856 | 92.418053 | 20.067173 | 14.999329 | 4.684363 | 5.083186 | 0 | 0 | 249.4655 | 8.761539 | 48.729717 | 16.228121 | 0.447259 | 0 | 30.508081 | 48.544914 | 203.27861 | 65.116417 | 40.869743 | 8.639962 | 7.98017 | 7.691464 | 0 | 643 |
FC(F)(F)c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | BACE_644 | 1 | null | 7.39794 | 440.41779 | 3.6593 | 4 | 0 | 5 | 32 | 0 | 1 | 4 | 80.809998 | 88.335999 | 112.3513 | 52.615002 | 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 | 1 | 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 | 11 | 0 | 0 | 0 | 2 | 6 | 0 | 2 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 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 | 6.5046 | 0 | 0 | 0 | 0 | 32.881302 | 0 | 0 | 0 | 1.4258 | 6.8703 | 0 | -5.1769 | 0 | 9.167 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0975 | 5.6024 | 2.5306 | 0 | 0 | 0 | 0 | 0 | 16.320601 | 6.9691 | 0 | 0 | 0 | 47.582401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.2523 | 0 | 0 | 0 | 0 | 2.9892 | 0 | 0 | 0 | 0.7129 | 1.1451 | 0 | -2.5884 | 0 | 9.167 | 0 | 0 | 0 | 0 | 0 | 0 | 6.0975 | 5.6024 | 2.5306 | 0 | 0 | 0 | 0 | 0 | 16.320601 | 6.9691 | 0 | 0 | 0 | 15.8608 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 176 | 564 | 215 | 526 | 60 | 22.364161 | 1.828571 | 2.011499 | 0.211458 | 2,637 | 5.316532 | 28.86727 | 27 | 2.678729 | 0.189725 | 7,603.6606 | 139.03291 | 162.68581 | 72.5 | 11,251 | 21,354 | 28.113281 | 13 | 11,496 | 40,727 | 164.8125 | 107 | 1,850 | 134 | 58.791779 | 6.408329 | 5.941556 | 677 | 319 | 9.96875 | 1.410156 | 17.220234 | 9.583575 | 7.279909 | 5.437917 | 3.695994 | 2.248444 | 0.538132 | 0.273816 | 0.137357 | 0.073485 | 0.0385 | 0.019723 | 2,063.4333 | 160.60966 | 3.326461 | 1,080 | 0.821449 | 8.5 | 5.555556 | 3.861111 | 2.242222 | 1.917222 | 1.442449 | 1.055662 | 0.456058 | 0.324066 | 0.169166 | 0.242857 | 0.104822 | 0.064352 | 0.036758 | 0.03143 | 0.025306 | 0.01852 | 0.009914 | 0.011175 | 0.009398 | 0.545134 | 10,174 | 80.102562 | 139.03291 | 96.812637 | 0 | 0 | 18.75 | 30 | 49 | 0 | 0 | 96 | 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 | 2,058.1606 | 2,060.9231 | 2,055.147 | 2,521.0881 | 2,660.7756 | 2.056659 | 2.054474 | 2.058824 | 1.742206 | 1.668326 | 13 | 7 | 0.857143 | 1.616636 | 23.095648 | 15.179725 | 14.614094 | 12.391111 | 10.069966 | 7.201141 | 23.095648 | 15.179725 | 14.614094 | 12.391111 | 10.069966 | 7.001157 | 0.721739 | 0.433706 | 0.275738 | 0.167447 | 0.104895 | 0.064231 | 3.914889 | 319.73468 | 24.932596 | 9.825295 | 7.163433 | 7.655316 | 0.599834 | 0.36535 | 0.198818 | 0.112393 | 88.333336 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 35 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.71875 | -1.652174 | 0.173913 | 472.07471 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 472.07471 | 38.311676 | 71.11351 | 76.956314 | 31.595757 | 75.613655 | 5.065188 | 0 | 0 | 0 | 173.41862 | 9.751966 | 40.23315 | 9.706819 | 54.502674 | 0 | 42.899986 | 41.568829 | 81.683815 | 158.96748 | 20.071724 | 3.271739 | 7.98017 | 0 | 1.436357 | 644 |
O=C1N(C)C(=NC1(c1cc(ccc1)-c1cc(ccc1)C#N)c1ccncc1)N | BACE_645 | 1 | null | 7.39794 | 367.40329 | 2.6123 | 4 | 0 | 4 | 28 | 0 | 1 | 4 | 95.370003 | 66.418999 | 105.6521 | 50.432999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 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 | 12 | 0 | 0 | 1 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 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 | 3.6274 | 0 | 0 | 0 | 0 | 38.406399 | 0 | 0 | 2.9693 | 1.9869 | 9.0192 | 0 | -0.4264 | 0 | 9.1935 | 0 | 0 | 0 | 0 | 10.6036 | 0 | 6.2685 | 5.5294 | 2.7428 | 0 | 0 | 0 | 0 | 0 | 16.0998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6274 | 0 | 0 | 0 | 0 | 3.2005 | 0 | 0 | 2.9693 | 0.9935 | 1.8038 | 0 | -0.4264 | 0 | 9.1935 | 0 | 0 | 0 | 0 | 10.6036 | 0 | 6.2685 | 5.5294 | 2.7428 | 0 | 0 | 0 | 0 | 0 | 16.0998 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 398 | 186 | 425 | 51 | 20.572401 | 1.942197 | 2.084916 | 0.220474 | 1,884 | 4.984127 | 25.936256 | 23 | 2.610005 | 0.204783 | 172.76863 | 113.40815 | 136.69942 | 59.5 | 8,198 | 14,141 | 22.010204 | 10 | 8,488 | 24,927 | 134.57143 | 92 | 1,192 | 110 | 28.161272 | 6.254696 | 2.509303 | 570 | 264 | 9.428572 | 1.326531 | 15.202656 | 8.711196 | 6.553884 | 4.943493 | 3.369336 | 2.001302 | 0.542952 | 0.281006 | 0.145642 | 0.076054 | 0.040111 | 0.020421 | 1,456.9667 | 128.80652 | 3.393322 | 1,080 | 0.843019 | 6 | 4.222222 | 3.048611 | 1.771111 | 1.229722 | 0.777279 | 0.513924 | 0.251968 | 0.216258 | 0.110705 | 0.193548 | 0.093827 | 0.059777 | 0.035422 | 0.024112 | 0.018076 | 0.015115 | 0.008999 | 0.009403 | 0.00738 | 0.45828 | 6,934 | 67.827248 | 113.40815 | 84.068787 | 0 | 0 | 14.25 | 66 | 25 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,466.506 | 1,467.1307 | 1,466.6057 | 1,618.3511 | 1,659.0927 | 1.967365 | 1.966593 | 1.967243 | 1.802839 | 1.764494 | 12 | 6 | 1 | 1.543054 | 19.725405 | 13.557715 | 12.101074 | 11.117017 | 8.965236 | 6.271967 | 19.725405 | 13.557715 | 12.101074 | 11.117017 | 8.965236 | 6.071983 | 0.704479 | 0.437346 | 0.268913 | 0.171031 | 0.106729 | 0.06529 | 3.746686 | 261.94116 | 21.240376 | 9.013333 | 6.497501 | 6.837378 | 0.58476 | 0.369128 | 0.206969 | 0.118636 | 66.416664 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 31 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.821429 | -1.652174 | 0.173913 | 410.09286 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 410.09286 | 25.618038 | 79.693512 | 94.403648 | 21.84379 | 38.661777 | 0 | 0 | 0 | 0 | 149.8721 | 0 | 40.23315 | 9.706819 | 18.7297 | 0 | 42.899986 | 52.105152 | 67.033852 | 148.06056 | 20.071724 | 3.271739 | 7.98017 | 0 | 0 | 645 |
Fc1c(cccc1F)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1 | BACE_646 | 1 | null | 7.39794 | 378.37469 | 3.1444 | 3 | 0 | 3 | 28 | 0 | 1 | 4 | 71.580002 | 73.585999 | 100.3472 | 48.398998 | 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 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 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 | 1 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 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 | 3.5339 | 0 | 0 | 0 | 0 | 31.826 | 0 | 0 | 0 | 1.7314 | 5.0837 | 0 | -0.6077 | 0 | 9.0861 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1124 | 5.4462 | 2.6273 | 0 | 0 | 0 | 0 | 0 | 15.943 | 0 | 0 | 0 | 0 | 32.330601 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.5339 | 0 | 0 | 0 | 0 | 2.8933 | 0 | 0 | 0 | 0.8657 | 0.8473 | 0 | -0.6077 | 0 | 9.0861 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1124 | 5.4462 | 2.6273 | 0 | 0 | 0 | 0 | 0 | 15.943 | 0 | 0 | 0 | 0 | 16.1653 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 462 | 190 | 453 | 53 | 20.284718 | 1.898305 | 2.063605 | 0.222032 | 1,840 | 4.867725 | 25.792004 | 24 | 2.462087 | 0.198994 | 368.28522 | 114.60682 | 136.08755 | 62 | 8,012 | 14,773 | 20.744898 | 11 | 8,284 | 27,737 | 131.42857 | 90 | 1,160 | 88 | 45.187134 | 6.309492 | 2.665095 | 530 | 246 | 8.785714 | 1.188776 | 14.934021 | 8.538203 | 6.462654 | 4.88109 | 3.31575 | 1.953062 | 0.533358 | 0.275426 | 0.140492 | 0.072852 | 0.038555 | 0.019728 | 1,422.8 | 125.78594 | 3.299795 | 1,080 | 0.826278 | 6 | 4.888889 | 3.486111 | 1.922222 | 1.195 | 0.858095 | 0.592049 | 0.361576 | 0.215008 | 0.069993 | 0.193548 | 0.10628 | 0.065776 | 0.037691 | 0.023431 | 0.019956 | 0.016916 | 0.011664 | 0.008959 | 0.006363 | 0.48422 | 6,578 | 68.589035 | 114.60682 | 84.78437 | 0 | 0 | 15.5 | 24 | 15 | 0 | 0 | 72 | 0 | 0 | 0 | 0 | 0 | 0 | 17 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,430.125 | 1,431.7974 | 1,428.3611 | 1,672.4551 | 1,750.6543 | 2.012803 | 2.010948 | 2.014553 | 1.770075 | 1.707072 | 11 | 6 | 0.833333 | 1.576675 | 19.88854 | 13.447231 | 12.331274 | 11.424967 | 9.08274 | 6.280473 | 19.88854 | 13.447231 | 12.331274 | 11.424967 | 9.08274 | 6.080489 | 0.710305 | 0.433782 | 0.268071 | 0.170522 | 0.105613 | 0.064686 | 3.689172 | 265.32065 | 21.127262 | 8.554279 | 5.960428 | 6.454589 | 0.595176 | 0.378004 | 0.207913 | 0.115639 | 73.583336 | 0 | 0 | 1 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 31 | 23 | 23 | 4 | 4 | 1 | 1 | 42 | -19 | 0.821429 | -1.652174 | 0.173913 | 400.46436 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 400.46436 | 25.618038 | 71.11351 | 76.956314 | 21.84379 | 18.911983 | 11.360349 | 0 | 0 | 35.550434 | 139.10994 | 0 | 40.23315 | 45.257252 | 0.447259 | 0 | 42.899986 | 41.568829 | 68.990173 | 118.38372 | 20.071724 | 14.632088 | 7.98017 | 0 | 0 | 646 |
Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | BACE_647 | 1 | null | 7.39794 | 513.97491 | 4.9921 | 6 | 2 | 9 | 37 | 0 | 0 | 5 | 108.31 | 83.280998 | 140.9675 | 69.223 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 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 | 0 | 0 | 3 | 0 | 0 | 15 | 0 | 0 | 0 | 0 | 10 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 2 | 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 | 0 | 0 | 5.0568 | 0 | 0 | 49.281898 | 0 | 0 | 0 | 0 | 18.278601 | 0 | 0 | 0 | 9.4919 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 16.8561 | 0 | 0 | 3.7251 | 0 | 0 | 13.4682 | 0 | 15.4367 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.1446 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1.6856 | 0 | 0 | 3.2855 | 0 | 0 | 0 | 0 | 1.8279 | 0 | 0 | 0 | 9.4919 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 5.6187 | 0 | 0 | 3.7251 | 0 | 0 | 13.4682 | 0 | 7.7184 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8.1446 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 194 | 513.60492 | 228 | 542.11108 | 58 | 28.027121 | 2.036697 | 2.132915 | 0.188891 | 4,671 | 7.013514 | 33.78709 | 26 | 3.205698 | 0.221182 | 169.75276 | 158.76024 | 203.68469 | 79.833336 | 20,336 | 33,849.891 | 49.552959 | 11 | 21,592 | 59,225.668 | 252.48648 | 166 | 3,200 | 221 | 31.277716 | 3.021394 | 1.599137 | 1,130 | 520 | 14.054054 | 2.067202 | 19.789454 | 11.589372 | 8.128459 | 5.66571 | 3.845021 | 2.255815 | 0.53485 | 0.282668 | 0.145151 | 0.075543 | 0.040474 | 0.020887 | 3,619.5334 | 322.73303 | 4.432161 | 6,480 | 0.848003 | 6 | 3.777778 | 2.222222 | 1.938889 | 1.198889 | 0.894648 | 0.603316 | 0.535407 | 0.365949 | 0.225187 | 0.146341 | 0.06746 | 0.038314 | 0.034623 | 0.02032 | 0.015696 | 0.010774 | 0.010296 | 0.007786 | 0.005492 | 0.351611 | 24,035 | 88.494965 | 158.76024 | 116.55281 | 0 | 0 | 19.166666 | 82 | 131 | 0 | 0 | 0 | 46 | 0 | 0 | 30 | 0 | 0 | 0 | 33 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,410.6821 | 3,430.1899 | 3,411.0669 | 4,854.0483 | 5,180.4771 | 1.638243 | 1.630651 | 1.63803 | 1.177066 | 1.105752 | 19 | 10 | 0.9 | 1.199802 | 26.114309 | 18.4072 | 16.180216 | 13.897253 | 11.312981 | 8.025645 | 25.614309 | 18.118525 | 15.809425 | 13.538839 | 11.003988 | 7.47233 | 0.692279 | 0.441915 | 0.282311 | 0.180518 | 0.115831 | 0.072547 | 4.753957 | 362.39566 | 28.965628 | 14.378905 | 12.665955 | 11.256595 | 0.570528 | 0.334929 | 0.184742 | 0.105568 | 83.277779 | 0 | 0 | 1 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 37 | 41 | 29 | 29 | 5 | 5 | 1 | 1 | 53 | -24 | 0.783784 | -1.655173 | 0.172414 | 558.6662 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 558.6662 | 19.850883 | 132.45151 | 88.871826 | 41.095451 | 3.611739 | 30.376328 | 13.584602 | 0 | 7.026261 | 221.79761 | 35.589241 | 12.853045 | 28.325302 | 0 | 0 | 69.80706 | 62.016308 | 8.171522 | 272.46109 | 61.254311 | 0 | 8.188327 | 0 | 0 | 647 |
FCC\C=C\c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | BACE_648 | 1 | null | 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 | null | 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 | null | 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 |
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(O)CCC)C1=O)C)C(O)C1[NH2+]CC(O)C1 | BACE_652 | 1 | null | 7.39794 | 484.55649 | -0.2869 | 5 | 5 | 10 | 34 | 0 | 7 | 3 | 126.71 | 92.666 | 119.3298 | 51.521 | 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 | 1 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 7 | 0 | 0 | 3 | 7 | 0 | 0 | 2 | 3 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 3 | 2 | 0 | 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 | 9.1517 | 0 | 17.7113 | 0 | 0 | 7.9747 | 8.0319 | 0 | 0 | 2.8712 | 2.5965 | 0 | 0 | 0 | 0 | 4.7329 | 0 | 5.9818 | 0 | 0 | 0 | 0 | 0 | 3.8267 | 0 | 0 | 0 | 0 | 49.781399 | 36.473099 | 0 | 0 | 0 | 0 | 34.817402 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5758 | 0 | 2.5302 | 0 | 0 | 2.6582 | 1.1474 | 0 | 0 | 1.4356 | 0.8655 | 0 | 0 | 0 | 0 | 4.7329 | 0 | 5.9818 | 0 | 0 | 0 | 0 | 0 | 3.8267 | 0 | 0 | 0 | 0 | 16.5938 | 18.236601 | 0 | 0 | 0 | 0 | 17.408701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 495 | 203 | 417 | 52 | 22.599726 | 1.758621 | 1.943903 | 0.210353 | 3,584 | 6.388592 | 31.210348 | 22 | 2.937652 | 0.216649 | 24,668.49 | 140.39848 | 181.24571 | 77.5 | 14,841 | 25,514 | 34.636677 | 13 | 14,904 | 43,500 | 210.82353 | 143 | 2,306 | 176 | 73.532234 | 6.109654 | 2.425808 | 847 | 408 | 12 | 1.823529 | 19.66188 | 12.036001 | 9.571076 | 6.988822 | 4.420647 | 3.1928 | 0.578291 | 0.334333 | 0.187668 | 0.10752 | 0.059738 | 0.036699 | 3,204.5 | 159.09435 | 5.041166 | 150 | 1.003 | 8.5 | 4.444445 | 3.631944 | 1.993333 | 1.406944 | 0.933107 | 0.854238 | 0.572452 | 0.422839 | 0.305073 | 0.236111 | 0.087146 | 0.069845 | 0.03761 | 0.028139 | 0.017606 | 0.015532 | 0.010801 | 0.009192 | 0.008474 | 0.511982 | 16,564 | 78.905418 | 140.39848 | 102.61541 | 0 | 0 | 20.75 | 14 | 79 | 0 | 0 | 46 | 0 | 0 | 0 | 76 | 0 | 0 | 98 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3,201.8096 | 3,206.3291 | 3,200.0798 | 4,153.3022 | 4,419.4883 | 1.843998 | 1.8415 | 1.844652 | 1.430953 | 1.347732 | 15 | 8 | 0.875 | 1.652515 | 24.990835 | 16.099463 | 14.918917 | 12.041134 | 9.073254 | 6.390291 | 24.990835 | 16.099463 | 14.918917 | 12.041134 | 9.073254 | 5.701459 | 0.735025 | 0.447207 | 0.292528 | 0.185248 | 0.122612 | 0.074045 | 4.241732 | 311.02603 | 28.453619 | 12.910089 | 11.661966 | 10.804081 | 0.587465 | 0.343812 | 0.182065 | 0.094047 | 92.666664 | 0 | 0 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 34 | 36 | 16 | 16 | 3 | 3 | 1 | 1 | 29 | -13 | 0.470588 | -1.625 | 0.1875 | 631.9931 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 630.21216 | 67.541542 | 75.655487 | 111.10165 | 0 | 2.646255 | 11.360349 | 0 | 0 | 35.550434 | 328.13739 | 51.696423 | 42.655674 | 36.25539 | 0 | 0 | 14.755086 | 43.175022 | 239.24458 | 108.59741 | 30.424416 | 0 | 40.525322 | 0 | 24.663788 | 652 |
Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC | BACE_653 | 1 | null | 7.39794 | 379.3909 | 0.8389 | 5 | 0 | 4 | 28 | 0 | 1 | 4 | 102.29 | 69.418999 | 102.7921 | 46.505001 | 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 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 1 | 0 | 0 | 8 | 0 | 0 | 0 | 2 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 3 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 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 | 7.8027 | 0 | 2.2296 | 0 | 0 | 22.4361 | 0 | 0 | 0 | 1.8018 | 6.1775 | 0 | -0.6017 | 0 | 9.1665 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1833 | 16.417299 | 2.6716 | 0 | 3.1879 | 0 | 0 | 0 | 16.1028 | 0 | 0 | 0 | 0 | 17.1565 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.9014 | 0 | 2.2296 | 0 | 0 | 2.8045 | 0 | 0 | 0 | 0.9009 | 1.2355 | 0 | -0.6017 | 0 | 9.1665 | 0 | 0 | 0 | 0 | 0 | 0 | 6.1833 | 5.4724 | 2.6716 | 0 | 3.1879 | 0 | 0 | 0 | 16.1028 | 0 | 0 | 0 | 0 | 17.1565 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 450 | 190 | 461 | 51 | 20.284718 | 1.898305 | 2.063605 | 0.222032 | 1,836 | 4.857143 | 25.793577 | 24 | 2.577984 | 0.198236 | 471.39157 | 114.46201 | 135.95067 | 62 | 7,970 | 14,173 | 22.37755 | 11 | 8,209 | 25,480 | 131.14285 | 87 | 1,236 | 102 | 38.856598 | 6.550821 | 2.676249 | 553 | 257 | 9.178572 | 1.204082 | 15.372753 | 8.688685 | 6.451065 | 4.870778 | 3.083844 | 2.048343 | 0.549027 | 0.28028 | 0.140241 | 0.072698 | 0.037155 | 0.018966 | 1,421.3667 | 125.65923 | 3.012738 | 900 | 0.84084 | 6.5 | 4.666667 | 3.236111 | 2.034444 | 1.448611 | 1.134059 | 0.643282 | 0.304398 | 0.165324 | 0.049485 | 0.209677 | 0.101449 | 0.063453 | 0.039891 | 0.028404 | 0.024653 | 0.016082 | 0.009819 | 0.009185 | 0.005498 | 0.502615 | 6,533 | 68.435402 | 114.46201 | 85.611855 | 0 | 0 | 15.5 | 123 | 35 | 0 | 0 | 47 | 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 | 1,424.5536 | 1,426.135 | 1,423.7859 | 1,720.3168 | 1,807.6201 | 2.038547 | 2.036615 | 2.039351 | 1.730537 | 1.658886 | 12 | 6 | 1 | 1.592294 | 19.88854 | 13.468399 | 12.275026 | 11.361652 | 8.57665 | 6.760639 | 19.88854 | 13.468399 | 12.275026 | 11.361652 | 8.57665 | 6.174572 | 0.710305 | 0.434464 | 0.266848 | 0.169577 | 0.103333 | 0.063006 | 3.701062 | 265.49408 | 21.183815 | 8.589971 | 6.467826 | 6.498869 | 0.592625 | 0.374246 | 0.20512 | 0.119163 | 69.416664 | 0 | 0 | 2 | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 28 | 31 | 22 | 22 | 4 | 4 | 1 | 1 | 40 | -18 | 0.785714 | -1.636364 | 0.181818 | 422.66354 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 422.66354 | 42.385132 | 19.633526 | 132.00191 | 43.68758 | 18.911983 | 18.943968 | 0 | 0 | 17.775217 | 129.3242 | 0 | 32.578724 | 46.36557 | 11.977283 | 0 | 8.579997 | 30.111975 | 123.84835 | 108.17188 | 49.777847 | 3.271739 | 7.98017 | 0 | 0 | 653 |
Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)C(=O)N(C2)C)C)c(F)cc1 | BACE_657 | 1 | null | 7.39794 | 389.81131 | 1.5252 | 4 | 1 | 3 | 27 | 0 | 1 | 3 | 100.68 | 72.696999 | 97.650902 | 44.478001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 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 | 2 | 0 | 1 | 0 | 0 | 6 | 0 | 0 | 0 | 3 | 5 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 7.7261 | 0 | 1.7507 | 0 | 0 | 16.1509 | 0 | 0 | 0 | 1.8273 | 5.4866 | 0 | 0.1089 | 0 | 8.893 | 0 | 0 | 4.3469 | 0 | 0 | 0 | 6.156 | 5.1296 | 3.0937 | 0 | 0 | 0 | 0 | 0 | 29.335699 | 0 | 0 | 0 | 0 | 17.7537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8349 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.863 | 0 | 1.7507 | 0 | 0 | 2.6918 | 0 | 0 | 0 | 0.6091 | 1.0973 | 0 | 0.1089 | 0 | 8.893 | 0 | 0 | 4.3469 | 0 | 0 | 0 | 6.156 | 5.1296 | 3.0937 | 0 | 0 | 0 | 0 | 0 | 14.6679 | 0 | 0 | 0 | 0 | 17.7537 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6.8349 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 144 | 425.60495 | 170 | 411.11111 | 46 | 18.205276 | 1.770492 | 1.962599 | 0.23437 | 1,902 | 5.418803 | 25.720476 | 21 | 2.865274 | 0.235814 | 2,702.9812 | 102.95145 | 133.06949 | 60.333332 | 8,047 | 14,295.556 | 23.135803 | 11 | 8,131 | 25,218.666 | 140.88889 | 101 | 1,077 | 113 | 44.550598 | 6.502226 | 2.323327 | 613 | 292 | 10.814815 | 1.552812 | 14.662625 | 8.031901 | 6.44252 | 4.242578 | 2.944624 | 1.484469 | 0.54306 | 0.276962 | 0.149826 | 0.077138 | 0.042676 | 0.020908 | 1,508.6666 | 93.640625 | 4.343181 | 216 | 0.830886 | 8 | 4.666667 | 2.75 | 2.088889 | 1.111111 | 0.71102 | 0.538194 | 0.332326 | 0.205625 | 0.218651 | 0.275862 | 0.108527 | 0.059783 | 0.050949 | 0.030864 | 0.020912 | 0.01794 | 0.013293 | 0.00894 | 0.012147 | 0.58707 | 7,802 | 62.078648 | 102.95145 | 83.540749 | 0 | 0 | 15.416667 | 56 | 56 | 0 | 0 | 28 | 45 | 0 | 0 | 10 | 0 | 0 | 14 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 11 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1,469.6289 | 1,483.1759 | 1,468.6257 | 1,927.0804 | 2,048.6025 | 2.061502 | 2.04793 | 2.062511 | 1.595206 | 1.504382 | 14 | 7 | 1 | 1.602763 | 20.26722 | 12.980871 | 12.780005 | 10.430337 | 8.12412 | 5.360715 | 19.76722 | 12.692196 | 12.371756 | 10.141662 | 7.957453 | 5.146639 | 0.732119 | 0.437662 | 0.287715 | 0.184394 | 0.115325 | 0.072488 | 3.683719 | 231.58069 | 22.090588 | 9.040694 | 7.298769 | 7.396824 | 0.604497 | 0.353953 | 0.175378 | 0.096129 | 72.694443 | 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 | 421.55878 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 421.55878 | 49.164135 | 37.363598 | 108.6225 | 10.921895 | 12.353073 | 12.281507 | 4.699446 | 0 | 17.775217 | 168.3774 | 0 | 58.436535 | 34.443245 | 0 | 0 | 26.907076 | 65.523445 | 112.37342 | 66.489906 | 34.950817 | 7.05139 | 0 | 15.382927 | 0 | 657 |