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
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC[NH+]1CCOCC1)CC)N
|
BACE_1537
| 0
| null | 3.356547
| 380.8923
| 0.4406
| 3
| 2
| 7
| 26
| 0
| 1
| 3
| 86.610001
| 57.445999
| 99.100403
| 44.198002
| 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
| 1
| 0
| 1
| 0
| 0
| 1
| 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
| 1
| 0
| 8
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 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
| 4.7613
| 0
| 22.730101
| 0
| 0
| 9.865501
| 1.6997
| 0
| 0
| 1.7569
| 3.2304
| 3.9884
| 0
| 0
| 9.7483
| 0
| 0
| 5.9953
| 0
| 0
| 3
| 0
| 6.1455
| 0
| 0
| 3.8105
| 0
| 0
| 0
| 17.1957
| 8.6092
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.5303
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7613
| 0
| 2.8413
| 0
| 0
| 3.2885
| 1.6997
| 0
| 0
| 1.7569
| 1.6152
| 1.9942
| 0
| 0
| 9.7483
| 0
| 0
| 5.9953
| 0
| 0
| 3
| 0
| 6.1455
| 0
| 0
| 3.8105
| 0
| 0
| 0
| 17.1957
| 8.6092
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.5303
| 0
| 0
| 0
| 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
| 313.11111
| 38
| 18.492958
| 1.902439
| 2.036571
| 0.23254
| 1,871
| 5.756923
| 25.441772
| 17
| 2.936044
| 0.262667
| 253.02174
| 93.580406
| 128.66301
| 56.833332
| 8,025
| 12,025.667
| 24.532545
| 8
| 8,263
| 18,240.666
| 143.92308
| 102
| 1,090
| 110
| 26.548351
| 5.409993
| 1.625257
| 642
| 301
| 11.576923
| 1.686391
| 15.132494
| 9.191162
| 6.701562
| 4.936865
| 3.367436
| 1.898933
| 0.582019
| 0.328256
| 0.176357
| 0.100752
| 0.055204
| 0.027925
| 1,615.5115
| 103.98945
| 5.507823
| 174
| 0.984767
| 5
| 2.444444
| 2.291667
| 1.289444
| 0.948333
| 0.537234
| 0.287344
| 0.211648
| 0.15
| 0.13499
| 0.178571
| 0.064327
| 0.060307
| 0.035818
| 0.028737
| 0.018525
| 0.011973
| 0.010078
| 0.0075
| 0.00675
| 0.415838
| 8,223
| 56.93095
| 93.580406
| 82.494507
| 0
| 0
| 14.166667
| 50
| 66
| 0
| 0
| 0
| 36
| 0
| 0
| 8
| 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
| 1,553.3771
| 1,566.5972
| 1,553.3846
| 2,117.9895
| 2,262.0559
| 1.747828
| 1.736352
| 1.747719
| 1.289666
| 1.207608
| 15
| 8
| 0.875
| 1.451206
| 19.018297
| 12.868394
| 11.484884
| 9.199461
| 7.552625
| 5.375877
| 18.518297
| 12.579719
| 11.076636
| 8.937272
| 7.317917
| 4.907144
| 0.712242
| 0.449276
| 0.29149
| 0.182393
| 0.119966
| 0.077891
| 3.826647
| 208.55992
| 21.171637
| 10.295069
| 9.486214
| 8.38321
| 0.570559
| 0.331992
| 0.187632
| 0.106973
| 57.444443
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 28
| 15
| 17
| 3
| 1
| 0.333333
| 3
| 33
| -16
| 0.576923
| -2.133333
| 0.066667
| 486.64398
| -3.499548
| 0
| 0
| 0
| 0
| 0
| 0
| 490.14352
| 62.323906
| 38.593037
| 87.803993
| 0
| 9.067244
| 1.91697
| 8.59645
| 0
| 0
| 278.34238
| 6.203773
| 37.570381
| 9.441768
| 0
| 0
| 37.212799
| 30.189354
| 105.30328
| 188.01207
| 43.030327
| 9.368159
| 7.98017
| 0
| 12.331894
| 1,537
|
Clc1cc2nc(n(c2cc1)CCCC(=O)NCCC1CC[NH2+]C1)N
|
BACE_1538
| 0
| null | 3.352617
| 350.8663
| 0.5172
| 2
| 3
| 7
| 24
| 0
| 1
| 3
| 89.550003
| 52.278999
| 93.190399
| 41.726002
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 0
| 0
| 3
| 1
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 23.778799
| 0
| 0
| 9.6058
| 2.7054
| 0
| 0
| 1.7597
| 3.1188
| 3.856
| 0
| 0
| 9.3844
| 5.0934
| 0
| 5.8913
| 0
| 0
| 0
| 0
| 5.9126
| 0
| 0
| 3.6214
| 0
| 0
| 0
| 16.481501
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2.9723
| 0
| 0
| 3.2019
| 2.7054
| 0
| 0
| 1.7597
| 1.5594
| 1.928
| 0
| 0
| 9.3844
| 5.0934
| 0
| 5.8913
| 0
| 0
| 0
| 0
| 5.9126
| 0
| 0
| 3.6214
| 0
| 0
| 0
| 16.481501
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3539
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 122
| 268.60495
| 140
| 280.11111
| 31
| 17.394346
| 1.945946
| 2.064245
| 0.239771
| 1,640
| 5.942029
| 24.197042
| 16
| 2.943959
| 0.297609
| 82.825119
| 80.863243
| 117.56355
| 51.833332
| 7,128
| 10,211.333
| 22.555555
| 7
| 7,432
| 14,854.223
| 136.66667
| 102
| 832
| 88
| 21.949131
| 4.945979
| 1.552766
| 609
| 283
| 11.791667
| 1.743056
| 13.801596
| 8.628819
| 6.464611
| 4.679158
| 2.774131
| 2.056629
| 0.575067
| 0.331878
| 0.184703
| 0.106344
| 0.057794
| 0.034277
| 1,432.2759
| 99.57785
| 6.165
| 145
| 0.995633
| 4.5
| 2.444444
| 1.923611
| 0.738333
| 0.6325
| 0.3722
| 0.300418
| 0.1076
| 0.110633
| 0.099784
| 0.173077
| 0.069841
| 0.062052
| 0.027346
| 0.0275
| 0.016918
| 0.013655
| 0.006329
| 0.007376
| 0.006652
| 0.404094
| 7,567
| 50.531879
| 80.863243
| 75.727463
| 0
| 0
| 12.666667
| 64
| 28
| 0
| 0
| 0
| 40
| 0
| 0
| 0
| 0
| 0
| 0
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,389.3141
| 1,400.8552
| 1,389.2152
| 1,746.278
| 1,836.339
| 1.537684
| 1.527993
| 1.537694
| 1.224054
| 1.162949
| 15
| 8
| 0.875
| 1.302747
| 17.440947
| 11.919705
| 10.744709
| 8.539407
| 6.1732
| 4.991076
| 16.940947
| 11.63103
| 10.336461
| 8.277218
| 5.938491
| 4.030761
| 0.705873
| 0.447347
| 0.295327
| 0.188119
| 0.123719
| 0.080615
| 3.805081
| 180.02931
| 19.22394
| 9.408826
| 10.9346
| 7.536446
| 0.573115
| 0.324278
| 0.17334
| 0.095891
| 52.277779
| 0
| 0
| 2
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24
| 26
| 14
| 16
| 3
| 1
| 0.333333
| 3
| 31
| -15
| 0.583333
| -2.142857
| 0.071429
| 444.28622
| 1.780932
| 0
| 0
| 0
| 0
| 0
| 0
| 442.50531
| 50.510826
| 38.593037
| 90.131645
| 0
| 9.067244
| 1.91697
| 8.59645
| 0
| 0
| 245.47006
| 1.480016
| 37.570381
| 9.441768
| 0
| 0
| 26.907076
| 34.638718
| 164.49313
| 97.635429
| 30.107586
| 9.368159
| 7.98017
| 0
| 24.663788
| 1,538
|
[nH]1nnnc1C(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1
|
BACE_1539
| 0
| null | 3.194771
| 346.42889
| 3.7088
| 4
| 0
| 5
| 26
| 0
| 1
| 4
| 78.849998
| 52.917999
| 104.3375
| 46.993999
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 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
| 9
| 1
| 0
| 0
| 1
| 4
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 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
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 9.4469
| 0
| 5.169
| 0
| 0
| 33.833
| 1.3078
| 0
| 0
| 2.3253
| 9.9288
| 0
| 1.3322
| 0
| 0
| 0
| 0
| 6.0355
| 4.5669
| 0
| 0
| 7.5508
| 15.4518
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7234
| 0
| 2.5845
| 0
| 0
| 3.7592
| 1.3078
| 0
| 0
| 2.3253
| 2.4822
| 0
| 1.3322
| 0
| 0
| 0
| 0
| 6.0355
| 4.5669
| 0
| 0
| 7.5508
| 5.1506
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 140
| 328
| 163
| 367
| 38
| 19.761471
| 2.039216
| 2.138397
| 0.224952
| 1,602
| 4.929231
| 24.583757
| 21
| 2.405536
| 0.216481
| 30.446674
| 98.985748
| 124.71444
| 55
| 7,117
| 11,052
| 18.846153
| 8
| 7,532
| 17,644
| 123.23077
| 85
| 994
| 86
| 14.359763
| 1.969875
| 1.42305
| 499
| 228
| 8.769231
| 1.130178
| 14.976571
| 8.82872
| 7.279901
| 4.595408
| 3.339544
| 2.026023
| 0.576022
| 0.304439
| 0.177559
| 0.088373
| 0.049844
| 0.026312
| 1,291.8239
| 122.52859
| 3.53442
| 1,050
| 0.913316
| 5.5
| 2.444444
| 1.652778
| 1.578889
| 0.7775
| 0.600091
| 0.455747
| 0.267086
| 0.093434
| 0.041016
| 0.189655
| 0.059621
| 0.043494
| 0.04155
| 0.019936
| 0.014288
| 0.011394
| 0.008094
| 0.005496
| 0.005859
| 0.393527
| 5,751
| 60.265442
| 98.985748
| 78.333916
| 0
| 0
| 13
| 47
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,301.17
| 1,302.568
| 1,301.3781
| 1,626.2529
| 1,720.1733
| 1.77727
| 1.775256
| 1.77697
| 1.412383
| 1.335072
| 11
| 6
| 0.833333
| 1.45068
| 17.984917
| 12.606087
| 11.82099
| 9.235743
| 7.595196
| 5.646056
| 17.984917
| 12.606087
| 11.82099
| 9.235743
| 7.595196
| 5.154474
| 0.691728
| 0.434693
| 0.288317
| 0.17761
| 0.113361
| 0.07159
| 3.765549
| 227.08592
| 19.322235
| 8.56633
| 9.174515
| 6.366179
| 0.580998
| 0.324224
| 0.184677
| 0.108529
| 52.916668
| 0
| 0
| 1
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 26
| 29
| 21
| 22
| 4
| 3
| 0.75
| 1.333333
| 41
| -19
| 0.807692
| -1.809524
| 0.142857
| 423.83698
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 423.83698
| 29.260067
| 78.747627
| 53.844574
| 0
| 44.593437
| 0
| 0
| 0
| 0
| 217.39127
| 0
| 16.485821
| 7.861385
| 0
| 11.530024
| 77.219978
| 61.469166
| 111.93197
| 102.88547
| 17.087252
| 17.365913
| 0
| 0
| 0
| 1,539
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C)C)CC)N
|
BACE_1540
| 0
| null | 3.158015
| 308.8064
| 2.9012
| 2
| 2
| 5
| 21
| 0
| 1
| 2
| 72.940002
| 48.612
| 83.271004
| 37.091999
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3
| 2
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 13.771
| 0
| 5.0548
| 0
| 0
| 9.6545
| 3.4797
| 0
| 0
| 1.6119
| 3.1239
| 3.8683
| 0
| 0
| 9.5389
| 0
| 0
| 5.6352
| 0
| 0
| 0
| 0
| 6.0021
| 0
| 0
| 3.7031
| 0
| 0
| 0
| 16.370199
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3866
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.5903
| 0
| 2.5274
| 0
| 0
| 3.2182
| 1.7398
| 0
| 0
| 1.6119
| 1.5619
| 1.9341
| 0
| 0
| 9.5389
| 0
| 0
| 5.6352
| 0
| 0
| 0
| 0
| 6.0021
| 0
| 0
| 3.7031
| 0
| 0
| 0
| 16.370199
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3866
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 106
| 247.60493
| 123
| 263.11111
| 31
| 13.640928
| 1.726027
| 1.914714
| 0.270756
| 931
| 4.433333
| 20.487968
| 14
| 2.474953
| 0.245758
| 517.63306
| 70.64769
| 93.71788
| 45.333332
| 3,814
| 5,795.2222
| 15.492064
| 8
| 3,623
| 8,091.1113
| 88.666664
| 61
| 581
| 64
| 21.399944
| 5.012687
| 1.646238
| 358
| 177
| 8.428572
| 1.251701
| 12.558955
| 7.142974
| 5.461451
| 3.385899
| 2.387397
| 1.412213
| 0.598045
| 0.324681
| 0.176176
| 0.086818
| 0.047748
| 0.024348
| 793.17242
| 32.049538
| 3.478167
| 29
| 0.974042
| 5.5
| 2.222222
| 2.479167
| 1.218333
| 0.858056
| 0.517642
| 0.305556
| 0.214427
| 0.055625
| 0.057749
| 0.25
| 0.071685
| 0.079973
| 0.038073
| 0.03178
| 0.022506
| 0.016975
| 0.015316
| 0.007946
| 0.01925
| 0.534255
| 3,129
| 44.86739
| 70.64769
| 64.865486
| 0
| 0
| 11.416667
| 22
| 18
| 0
| 0
| 0
| 24
| 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
| 736.84454
| 746.53204
| 736.70673
| 969.10968
| 1,025.8253
| 2.539985
| 2.514344
| 2.540212
| 1.929517
| 1.820021
| 11
| 6
| 0.833333
| 1.99491
| 16.06855
| 10.206597
| 9.679494
| 7.039193
| 6.104934
| 4.37493
| 15.568549
| 9.917923
| 9.271246
| 6.777005
| 5.870226
| 3.906198
| 0.74136
| 0.450815
| 0.299072
| 0.173769
| 0.117405
| 0.073702
| 3.150842
| 156.4603
| 17.804205
| 7.825576
| 7.041807
| 6.634674
| 0.580215
| 0.324907
| 0.190163
| 0.104561
| 48.611111
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 21
| 22
| 9
| 11
| 2
| 0
| 0
| 0
| 22
| -11
| 0.428571
| -2.444444
| 0
| 394.71661
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 394.71661
| 47.519878
| 38.593037
| 65.467857
| 0
| 9.067244
| 1.91697
| 8.59645
| 0
| 0
| 223.55518
| -0.300915
| 37.570381
| 9.441768
| 0
| 0
| 37.212799
| 50.8008
| 160.6955
| 51.840363
| 30.107586
| 9.368159
| 7.98017
| 0
| 0
| 1,540
|
Clc1cc2nc([nH]c2cc1)N
|
BACE_1541
| 0
| null | 3.136083
| 167.5956
| 1.4715
| 1
| 2
| 0
| 11
| 0
| 0
| 2
| 54.700001
| 26.278999
| 44.1735
| 20.975
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 2
| 2
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 8.3518
| 0
| 0
| 0
| 0
| 2.4148
| 3.0172
| 0
| 0
| 7.9846
| 0
| 0
| 0
| 4.1872
| 0
| 0
| 0
| 4.9649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.6236
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 2.7839
| 0
| 0
| 0
| 0
| 1.2074
| 1.5086
| 0
| 0
| 7.9846
| 0
| 0
| 0
| 4.1872
| 0
| 0
| 0
| 4.9649
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.6236
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 58
| 141.60493
| 67
| 160.11111
| 13
| 7.860185
| 1.885714
| 2.043292
| 0.356684
| 143
| 2.6
| 10.725375
| 10
| 1.823068
| 0.27604
| 9.539393
| 27.799999
| 35.673458
| 23.833334
| 662
| 1,106.3334
| 3.454546
| 4
| 613
| 1,533.8889
| 26
| 20
| 66
| 15
| 8.916852
| 1.622113
| 1.247901
| 107
| 51
| 4.636364
| 0.760331
| 5.634579
| 3.162905
| 2.283515
| 1.463421
| 0.886891
| 0.492065
| 0.512234
| 0.263575
| 0.134324
| 0.069687
| 0.036954
| 0.017574
| 94.827583
| 7.166796
| 1.279523
| 29
| 0.790726
| 3
| 1.111111
| 0.979167
| 0.448333
| 0.215556
| 0
| 0
| 0
| 0
| 0
| 0.25
| 0.065359
| 0.075321
| 0.056042
| 0.053889
| 0
| 0
| 0
| 0
| 0
| 0.500611
| 302
| 20.947618
| 27.799999
| 35.804718
| 0
| 0
| 5.666667
| 6
| 0
| 0
| 0
| 0
| 15
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 89.529411
| 94.011116
| 89.404121
| 120.10812
| 125.27339
| 3.139303
| 3.029105
| 3.142431
| 2.411882
| 2.31392
| 6
| 3
| 1
| 1.970899
| 8.344935
| 5.542696
| 5.423208
| 4.074467
| 3.140084
| 2.477556
| 7.844935
| 5.25402
| 5.01496
| 3.812279
| 2.905376
| 1.923431
| 0.713176
| 0.437835
| 0.294998
| 0.181537
| 0.121057
| 0.083627
| 2.302383
| 62.975281
| 8.072368
| 3.068183
| 4.129088
| 2.251591
| 0.588745
| 0.326471
| 0.182296
| 0.110518
| 26.277779
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 11
| 12
| 9
| 11
| 2
| 0
| 0
| 0
| 22
| -11
| 0.818182
| -2.444444
| 0
| 162.99065
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 162.99065
| 0
| 38.593037
| 45.322483
| 0
| 9.368159
| 1.91697
| 8.59645
| 0
| 0
| 59.193546
| 5.773128
| 12.853045
| 9.441768
| 0
| 0
| 26.907076
| 25.739992
| 1.91697
| 40.882919
| 20.071724
| 19.40402
| 0
| 0
| 0
| 1,541
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CCOCC1)CC)N
|
BACE_1543
| 0
| null | 3
| 364.86969
| 2.5942
| 3
| 2
| 6
| 25
| 0
| 1
| 3
| 82.169998
| 55.612
| 97.397301
| 42.459999
| 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
| 1
| 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
| 1
| 0
| 7
| 0
| 0
| 3
| 2
| 0
| 0
| 1
| 2
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 1
| 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
| 4.7417
| 0
| 19.2857
| 0
| 0
| 9.8168
| 4.0903
| 0
| 0
| 1.7331
| 3.2043
| 3.9595
| 0
| 0
| 9.7073
| 0
| 0
| 5.9635
| 0
| 0
| 0
| 0
| 6.1163
| 0
| 0
| 3.7884
| 0
| 0
| 0
| 17.0879
| 8.5401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.4994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.7417
| 0
| 2.7551
| 0
| 0
| 3.2723
| 2.0451
| 0
| 0
| 1.7331
| 1.6021
| 1.9797
| 0
| 0
| 9.7073
| 0
| 0
| 5.9635
| 0
| 0
| 0
| 0
| 6.1163
| 0
| 0
| 3.7884
| 0
| 0
| 0
| 17.0879
| 8.5401
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.4994
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128
| 301.60495
| 149
| 303.11111
| 37
| 17.799812
| 1.898734
| 2.038048
| 0.237024
| 1,619
| 5.396667
| 24.401178
| 17
| 2.869275
| 0.254635
| 204.25475
| 89.596245
| 121.08605
| 54.333332
| 6,959
| 10,444.444
| 21.820801
| 8
| 7,144
| 15,795
| 129.52
| 91
| 963
| 98
| 26.589558
| 5.41367
| 1.617078
| 574
| 269
| 10.76
| 1.5488
| 14.502737
| 8.855247
| 6.599062
| 4.865017
| 3.287362
| 1.874475
| 0.580109
| 0.327972
| 0.178353
| 0.101355
| 0.054789
| 0.027566
| 1,375.6437
| 91.958359
| 4.926055
| 174
| 0.983916
| 5
| 2.444444
| 2.166667
| 1.449444
| 0.892778
| 0.518458
| 0.292552
| 0.230285
| 0.165008
| 0.073058
| 0.185185
| 0.066066
| 0.058559
| 0.041413
| 0.027054
| 0.018516
| 0.01272
| 0.010966
| 0.007858
| 0.004298
| 0.428336
| 6,645
| 54.999935
| 89.596245
| 78.882133
| 0
| 0
| 13.416667
| 22
| 54
| 0
| 0
| 0
| 24
| 0
| 0
| 7
| 0
| 0
| 0
| 23
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,351.042
| 1,363.0876
| 1,350.9532
| 1,748.3398
| 1,846.6234
| 1.804751
| 1.792432
| 1.804746
| 1.394594
| 1.318567
| 14
| 7
| 1
| 1.503084
| 18.31119
| 12.368394
| 11.131331
| 8.957879
| 7.317857
| 5.357646
| 17.81119
| 12.079719
| 10.723083
| 8.69569
| 7.083149
| 4.888913
| 0.712448
| 0.447397
| 0.289813
| 0.18116
| 0.118052
| 0.077602
| 3.700001
| 200.52722
| 20.196867
| 9.590623
| 8.790297
| 7.748022
| 0.573381
| 0.334928
| 0.18937
| 0.110523
| 55.611111
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25
| 27
| 15
| 17
| 3
| 1
| 0.333333
| 3
| 33
| -16
| 0.6
| -2.133333
| 0.066667
| 454.96179
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 454.96179
| 53.931065
| 38.593037
| 75.472099
| 0
| 9.067244
| 1.91697
| 8.59645
| 0
| 0
| 267.38495
| 9.703321
| 37.570381
| 9.441768
| 0
| 0
| 37.212799
| 37.681076
| 180.22641
| 95.670128
| 30.107586
| 9.368159
| 7.98017
| 0
| 0
| 1,543
|
Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N
|
BACE_1544
| 0
| null | 3
| 357.83731
| 2.8229
| 3
| 2
| 6
| 25
| 0
| 1
| 3
| 85.830002
| 57.445999
| 96.188499
| 45.092999
| 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
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 3
| 0
| 0
| 7
| 1
| 0
| 0
| 1
| 3
| 2
| 0
| 0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 2
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.6103
| 0
| 6.7739
| 0
| 0
| 22.746401
| 1.5288
| 0
| 0
| 1.3875
| 5.1034
| 3.7521
| 0
| 0
| 9.5143
| 0
| 0
| 5.2589
| 0
| 0
| 0
| 0
| 11.9395
| 0
| 0
| 3.6242
| 0
| 0
| 0
| 16.266701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3791
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 4.6103
| 0
| 2.258
| 0
| 0
| 3.2495
| 1.5288
| 0
| 0
| 1.3875
| 1.7011
| 1.8761
| 0
| 0
| 9.5143
| 0
| 0
| 5.2589
| 0
| 0
| 0
| 0
| 5.9697
| 0
| 0
| 3.6242
| 0
| 0
| 0
| 16.266701
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 7.3791
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 128
| 317.60495
| 149
| 335.11111
| 37
| 17.799812
| 1.898734
| 2.038048
| 0.237024
| 1,619
| 5.396667
| 24.401178
| 17
| 2.869275
| 0.254635
| 204.25475
| 89.596245
| 121.08605
| 53.833332
| 6,959
| 10,985.444
| 21.820801
| 8
| 7,144
| 17,434.445
| 129.52
| 91
| 963
| 98
| 24.66337
| 5.34781
| 1.715077
| 574
| 269
| 10.76
| 1.5488
| 13.945326
| 8.177186
| 5.837041
| 4.12906
| 2.770503
| 1.653955
| 0.557813
| 0.302859
| 0.157758
| 0.086022
| 0.046175
| 0.024323
| 1,375.6437
| 91.958359
| 4.926055
| 174
| 0.908576
| 5
| 2.444444
| 2.166667
| 1.449444
| 0.892778
| 0.518458
| 0.292552
| 0.230285
| 0.165008
| 0.073058
| 0.185185
| 0.066066
| 0.058559
| 0.041413
| 0.027054
| 0.018516
| 0.01272
| 0.010966
| 0.007858
| 0.004298
| 0.428336
| 6,645
| 54.999935
| 89.596245
| 78.336258
| 0
| 0
| 13.166667
| 50
| 23
| 0
| 0
| 0
| 36
| 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
| 1,285.9468
| 1,298.0609
| 1,285.8541
| 1,674.389
| 1,772.777
| 1.881757
| 1.868393
| 1.881748
| 1.44323
| 1.361332
| 14
| 7
| 1
| 1.503084
| 18.31119
| 12.368394
| 11.131331
| 8.957879
| 7.317857
| 5.357646
| 17.81119
| 12.079719
| 10.723083
| 8.69569
| 7.083149
| 4.888913
| 0.712448
| 0.447397
| 0.289813
| 0.18116
| 0.118052
| 0.077602
| 3.700001
| 200.52722
| 20.196867
| 9.590623
| 8.790297
| 7.748022
| 0.573381
| 0.334928
| 0.18937
| 0.110523
| 57.444443
| 0
| 0
| 1
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 25
| 27
| 15
| 17
| 3
| 1
| 0.333333
| 3
| 33
| -16
| 0.6
| -2.133333
| 0.066667
| 419.02972
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 419.02972
| 32.479752
| 64.333031
| 85.671783
| 10.921895
| 9.067244
| 1.91697
| 13.584602
| 0
| 0
| 201.05443
| -0.300915
| 47.01215
| 9.441768
| 0
| 0
| 45.792797
| 47.34935
| 122.4015
| 99.877144
| 30.107586
| 9.368159
| 7.98017
| 0
| 0
| 1,544
|
Brc1cc(ccc1)C1CC1C=1N=C(N)N(C)C(=O)C=1
|
BACE_1545
| 0
| null | 2.953115
| 320.18451
| 3.0895
| 2
| 1
| 2
| 19
| 0
| 2
| 3
| 60.91
| 43.250999
| 78.611504
| 35.228001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 5
| 2
| 0
| 0
| 1
| 4
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.577
| 0
| 2.4911
| 0
| 0
| 16.6924
| 3.1421
| 0
| 0
| 0.8318
| 7.6477
| 0
| 0
| 0
| 8.8585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.999
| 0
| 0
| 2.6665
| 0
| 0
| 0
| 14.3156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 3.577
| 0
| 2.4911
| 0
| 0
| 3.3385
| 1.5711
| 0
| 0
| 0.8318
| 1.9119
| 0
| 0
| 0
| 8.8585
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 5.999
| 0
| 0
| 2.6665
| 0
| 0
| 0
| 14.3156
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 104
| 243.06721
| 125
| 257.03705
| 29
| 13.640928
| 1.868853
| 2.050213
| 0.270756
| 730
| 4.269006
| 18.869192
| 17
| 2.46507
| 0.265165
| 102.86885
| 61.198414
| 82.161354
| 40.25
| 3,211
| 5,011.4814
| 12.448753
| 8
| 3,242
| 7,626.8887
| 76.842102
| 56
| 396
| 46
| 17.569918
| 4.725628
| 1.761674
| 322
| 151
| 7.947369
| 1.224377
| 10.506549
| 6.14932
| 4.940154
| 3.603829
| 2.407416
| 1.603728
| 0.552976
| 0.292825
| 0.15936
| 0.090096
| 0.048148
| 0.028136
| 558.66669
| 48.56567
| 3.351238
| 108
| 0.878474
| 4.5
| 2.555556
| 1.763889
| 1.191667
| 0.507222
| 0.34127
| 0.236111
| 0.185185
| 0.096875
| 0.012346
| 0.214286
| 0.09127
| 0.060824
| 0.054167
| 0.026696
| 0.022751
| 0.015741
| 0.015432
| 0.012109
| 0.006173
| 0.513275
| 2,421
| 40.430809
| 61.198414
| 64.619164
| 0
| 0
| 9.375
| 6
| 10
| 0
| 0
| 0
| 0
| 25
| 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
| 555.54999
| 568.18915
| 555.22943
| 656.2287
| 677.87085
| 1.995768
| 1.964019
| 1.996557
| 1.724201
| 1.674406
| 10
| 5
| 1
| 1.544687
| 14.568549
| 9.635901
| 9.456934
| 7.678647
| 5.973696
| 4.153366
| 13.568549
| 9.058551
| 8.640437
| 6.715437
| 5.466823
| 3.652149
| 0.714134
| 0.43136
| 0.278724
| 0.181498
| 0.109336
| 0.066403
| 3.156939
| 141.1188
| 14.705678
| 7.167256
| 5.962154
| 5.547335
| 0.599875
| 0.354733
| 0.183337
| 0.105578
| 43.25
| 1
| 0
| 0
| 2
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 19
| 21
| 15
| 15
| 3
| 3
| 1
| 1
| 27
| -12
| 0.789474
| -1.6
| 0.2
| 301.72012
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 301.72012
| 13.383018
| 62.657139
| 47.451828
| 0
| 2.34534
| 0.383005
| 4.988153
| 0
| 0
| 170.51164
| 0
| 30.490465
| 9.441768
| 0
| 0
| 47.7906
| 22.563574
| 96.290794
| 58.798935
| 20.071724
| 9.368159
| 0
| 6.904104
| 0
| 1,545
|
O=C1N(C)C(=NC(=C1)C1CC1c1cc(ccc1)-c1ccccc1)N
|
BACE_1546
| 0
| null | 2.733298
| 317.3844
| 3.8595
| 2
| 1
| 3
| 24
| 0
| 2
| 4
| 60.91
| 52.167999
| 96.124901
| 45.526001
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 1
| 0
| 1
| 0
| 0
| 10
| 2
| 0
| 0
| 1
| 5
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 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
| 0
| 0
| 0
| 3.6389
| 0
| 2.5779
| 0
| 0
| 36.071701
| 3.285
| 0
| 0
| 0.8913
| 10.942
| 0
| 0
| 0
| 9.0653
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1993
| 0
| 0
| 2.739
| 0
| 0
| 0
| 14.7239
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 3.6389
| 0
| 2.5779
| 0
| 0
| 3.6072
| 1.6425
| 0
| 0
| 0.8913
| 2.1884
| 0
| 0
| 0
| 9.0653
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 6.1993
| 0
| 0
| 2.739
| 0
| 0
| 0
| 14.7239
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 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
| 304
| 159
| 332
| 38
| 18.205276
| 2
| 2.135185
| 0.23437
| 1,429
| 5.177536
| 23.42338
| 21
| 2.73644
| 0.255133
| 106.28735
| 85.860619
| 114.28432
| 50.5
| 6,379
| 10,052
| 19.423611
| 9
| 6,746
| 16,457
| 119.08334
| 87
| 770
| 78
| 18.227772
| 4.918137
| 1.76279
| 533
| 243
| 10.125
| 1.552083
| 13.515336
| 8.121021
| 6.376637
| 4.748905
| 3.249659
| 2.082724
| 0.563139
| 0.300779
| 0.163504
| 0.091325
| 0.049237
| 0.028145
| 1,087
| 111.20558
| 4.16708
| 648
| 0.902336
| 4.5
| 3
| 1.826389
| 1.142778
| 0.677222
| 0.471156
| 0.321216
| 0.17284
| 0.16125
| 0.127844
| 0.166667
| 0.083333
| 0.048063
| 0.036864
| 0.023352
| 0.018846
| 0.013966
| 0.008642
| 0.009485
| 0.009132
| 0.409219
| 5,673
| 53.793056
| 85.860619
| 71.682465
| 0
| 0
| 11.75
| 6
| 10
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1,115.006
| 1,115.5006
| 1,115.0853
| 1,235.9275
| 1,268.3036
| 1.658366
| 1.657715
| 1.658263
| 1.518328
| 1.485504
| 13
| 7
| 0.857143
| 1.307003
| 16.681435
| 11.63103
| 10.693436
| 9.249138
| 7.286316
| 4.888048
| 16.681435
| 11.63103
| 10.693436
| 8.810306
| 7.286316
| 4.797326
| 0.69506
| 0.430779
| 0.274191
| 0.179802
| 0.110399
| 0.06663
| 3.698426
| 199.48766
| 17.415638
| 8.589506
| 7.038781
| 6.232989
| 0.590575
| 0.354971
| 0.188695
| 0.106794
| 52.166668
| 1
| 0
| 0
| 3
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 24
| 27
| 21
| 21
| 4
| 4
| 1
| 1
| 38
| -17
| 0.875
| -1.619048
| 0.190476
| 371.32993
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 371.32993
| 13.383018
| 105.55712
| 47.451828
| 0
| 6.257994
| 0
| 4.988153
| 0
| 0
| 193.69182
| 0
| 30.490465
| 9.441768
| 0
| 0
| 77.219978
| 9.316234
| 95.907784
| 112.60972
| 20.071724
| 9.368159
| 0
| 6.904104
| 0
| 1,546
|
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