katielink/MoLFormer-XL
Updated
•
3
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
|
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O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C | BACE_1 | 1 | null | 9.154902 | 431.56979 | 4.4014 | 3 | 2 | 5 | 32 | 2 | 2 | 4 | 77.239998 | 67.251999 | 129.9039 | 58.397999 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 8 | 2 | 0 | 0 | 1 | 5 | 2 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 18.8929 | 0 | 11.1851 | 0 | 0 | 30.503099 | 3.6973 | 0 | 0 | 1.8755 | 12.3511 | 4.4671 | 1.5151 | 0 | 10.1168 | 0 | 0 | 6.3182 | 0 | 0 | 0 | 0 | 6.6793 | 0 | 0 | 0 | 0 | 0 | 0 | 18.007 | 9.4526 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7232 | 0 | 2.7963 | 0 | 0 | 3.8129 | 1.8486 | 0 | 0 | 1.8755 | 2.4702 | 2.2336 | 1.5151 | 0 | 10.1168 | 0 | 0 | 6.3182 | 0 | 0 | 0 | 0 | 6.6793 | 0 | 0 | 0 | 0 | 0 | 0 | 18.007 | 9.4526 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 376 | 201 | 401 | 52 | 22.769625 | 1.873171 | 2.037148 | 0.209567 | 3,233 | 6.518145 | 30.092714 | 25 | 3.090018 | 0.240719 | 2,098.6797 | 128.80836 | 169.27316 | 67.5 | 13,991 | 20,553 | 34.261719 | 12 | 14,673 | 31,278 | 202.0625 | 145 | 1,826 | 126 | 27.327909 | 5.864976 | 1.610317 | 863 | 401 | 12.53125 | 2.09375 | 19.442989 | 11.412099 | 9.666773 | 6.400401 | 4.584056 | 2.602538 | 0.607593 | 0.32606 | 0.189545 | 0.100006 | 0.055903 | 0.030618 | 2,567.1096 | 199.81387 | 5.550984 | 1,260 | 0.97818 | 8.5 | 4.222222 | 2.5 | 2.293333 | 1.152778 | 0.891429 | 0.526042 | 0.419249 | 0.358125 | 0.22314 | 0.242857 | 0.082789 | 0.048077 | 0.049855 | 0.026199 | 0.021224 | 0.013843 | 0.011979 | 0.010533 | 0.007198 | 0.507357 | 15,872 | 74.889656 | 128.80836 | 93.826958 | 0 | 0 | 16.25 | 14 | 38 | 0 | 0 | 0 | 0 | 0 | 0 | 6 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2,667.2083 | 2,668.6462 | 2,667.4497 | 3,036.9634 | 3,134.2009 | 1.570121 | 1.569283 | 1.569984 | 1.387401 | 1.346356 | 16 | 8 | 1 | 1.287424 | 22.880104 | 15.215147 | 14.780219 | 11.706753 | 9.53985 | 6.388276 | 22.880104 | 15.215147 | 14.780219 | 11.706753 | 9.53985 | 6.388276 | 0.715003 | 0.434718 | 0.289808 | 0.182918 | 0.11634 | 0.075156 | 4.247752 | 291.77194 | 25.103674 | 10.726644 | 9.652367 | 8.414943 | 0.597656 | 0.338535 | 0.173161 | 0.096179 | 67.25 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 32 | 35 | 22 | 23 | 4 | 3 | 0.75 | 1.333333 | 43 | -20 | 0.6875 | -1.818182 | 0.136364 | 568.26678 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 568.26678 | 66.530151 | 76.617577 | 75.472099 | 0 | 11.161491 | 0 | 4.298225 | 0 | 7.026261 | 327.16098 | 10.004236 | 37.570381 | 9.441768 | 0 | 0 | 53.205711 | 78.640335 | 226.85541 | 107.43491 | 37.133846 | 0 | 7.98017 | 0 | 0 | 1 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C | BACE_3 | 1 | null | 8.69897 | 591.74091 | 2.5499 | 4 | 3 | 11 | 42 | 2 | 3 | 5 | 125.86 | 96.585999 | 160.12421 | 75.639 | 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 | 6 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 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 | 12.4124 | 0 | 14.5122 | 0 | 0 | 46.134499 | 2.4791 | 0 | 0 | 1.2175 | 14.5296 | 4.6883 | 0 | 0 | 0 | 5.0513 | 0 | 6.0765 | 0 | 0 | 0 | 0 | 0 | 3.176 | 0 | 3.8779 | 0 | 0 | 17.8769 | 52.500198 | 8.0765 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7441 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.1375 | 0 | 2.4187 | 0 | 0 | 3.8445 | 1.2395 | 0 | 0 | 1.2175 | 2.4216 | 2.3441 | 0 | 0 | 0 | 5.0513 | 0 | 6.0765 | 0 | 0 | 0 | 0 | 0 | 3.176 | 0 | 3.8779 | 0 | 0 | 17.8769 | 17.500099 | 8.0765 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.7441 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 541.02368 | 266 | 482.92307 | 74 | 30.224344 | 1.901887 | 2.053668 | 0.181895 | 6,374 | 7.40302 | 37.126125 | 31 | 3.098158 | 0.20368 | 11,475.836 | 193.23238 | 239.21085 | 89.666664 | 27,494 | 42,267.309 | 50.022675 | 15 | 29,026 | 68,352.234 | 303.5238 | 210 | 3,928 | 250 | 53.309444 | 6.793797 | 5.31737 | 1,245 | 575 | 13.690476 | 2.100907 | 24.584635 | 14.885323 | 11.569287 | 8.659231 | 5.893385 | 4.021217 | 0.585348 | 0.323594 | 0.175292 | 0.0984 | 0.053094 | 0.02893 | 5,362.1826 | 423.70401 | 5.826152 | 6,840 | 0.970782 | 9.5 | 5.111111 | 3.479167 | 3.087778 | 1.961945 | 1.375556 | 0.664966 | 0.649534 | 0.594383 | 0.410681 | 0.206522 | 0.077441 | 0.047016 | 0.044111 | 0.028852 | 0.020842 | 0.010555 | 0.010826 | 0.009144 | 0.006222 | 0.455309 | 33,941 | 104.11436 | 193.23238 | 134.73428 | 0 | 0 | 22.277779 | 37 | 133 | 20 | 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 | 5,154.1504 | 5,264.9639 | 5,154.9492 | 6,668.4922 | 6,928.9951 | 1.523296 | 1.493058 | 1.523064 | 1.187419 | 1.141886 | 17 | 9 | 0.888889 | 1.236754 | 30.104795 | 21.016155 | 19.891443 | 16.955809 | 13.039178 | 10.296515 | 29.854795 | 20.19504 | 18.544481 | 15.838103 | 12.267301 | 9.262631 | 0.710828 | 0.439023 | 0.280977 | 0.179978 | 0.110516 | 0.069124 | 4.922265 | 438.77701 | 33.851601 | 15.392702 | 11.673326 | 12.406371 | 0.586253 | 0.34848 | 0.181393 | 0.106484 | 96.138885 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 46 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.595238 | -2.4 | 0 | 716.65753 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 714.87659 | 75.255295 | 111.24863 | 113.07536 | 20.673861 | 11.951725 | 9.749552 | 4.298225 | 0 | 0 | 370.40488 | 27.87048 | 17.938335 | 6.779002 | 33.175568 | 0 | 70.365707 | 47.941147 | 192.40652 | 255.75255 | 23.654478 | 0.230159 | 15.87979 | 0 | 24.663788 | 3 |
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C | BACE_5 | 1 | null | 8.69897 | 629.71283 | 3.5086 | 3 | 3 | 11 | 44 | 2 | 3 | 5 | 116.63 | 116.336 | 159.6347 | 74.728996 | 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 | 12 | 2 | 0 | 0 | 1 | 6 | 2 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 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 | 8.4596 | 0 | 13.3129 | 0 | 0 | 41.798302 | 2.0369 | 0 | 0 | 1.0768 | 11.5285 | 4.517 | -3.8731 | 0 | 0 | 4.6527 | 0 | 5.9065 | 0 | 0 | 0 | 0 | 0 | 3.0949 | 0 | 3.8059 | 0 | 0 | 17.655899 | 52.211201 | 0 | 0 | 0 | 0 | 47.596401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8136 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.2298 | 0 | 2.2188 | 0 | 0 | 3.4832 | 1.0185 | 0 | 0 | 1.0768 | 1.9214 | 2.2585 | -3.8731 | 0 | 0 | 4.6527 | 0 | 5.9065 | 0 | 0 | 0 | 0 | 0 | 3.0949 | 0 | 3.8059 | 0 | 0 | 17.655899 | 17.4037 | 0 | 0 | 0 | 0 | 15.8655 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.8136 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 667.02368 | 282 | 552.9231 | 78 | 30.917492 | 1.846154 | 2.019137 | 0.179845 | 7,300 | 7.716702 | 38.558411 | 34 | 3.076592 | 0.202943 | 104,868.39 | 206.26669 | 254.57079 | 97.166664 | 31,306 | 53,828.23 | 53.636364 | 17 | 32,896 | 96,338.844 | 331.81818 | 228 | 4,568 | 236 | 79.771835 | 6.762085 | 5.691998 | 1,311 | 609 | 13.840909 | 2.135331 | 24.81028 | 15.089897 | 11.915895 | 8.779391 | 5.96858 | 4.080145 | 0.56387 | 0.314373 | 0.16783 | 0.095428 | 0.051901 | 0.028139 | 6,184.9824 | 467.44318 | 6.301941 | 6,840 | 0.943119 | 11.5 | 6 | 3.854167 | 3.345556 | 2.198056 | 1.457188 | 0.696216 | 0.723608 | 0.674383 | 0.443738 | 0.239583 | 0.084507 | 0.049412 | 0.04521 | 0.030529 | 0.021429 | 0.010711 | 0.011671 | 0.009774 | 0.006339 | 0.502827 | 40,508 | 109.99532 | 206.26669 | 139.90884 | 0 | 0 | 25.027779 | 37 | 90 | 20 | 0 | 141 | 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 | 5,937.2485 | 6,056.7974 | 5,933.6045 | 7,684.6641 | 8,042.3667 | 1.50537 | 1.477665 | 1.505915 | 1.175539 | 1.125017 | 17 | 9 | 0.888889 | 1.229855 | 31.89769 | 21.689474 | 21.680119 | 17.4946 | 13.343642 | 10.649438 | 31.64769 | 20.868361 | 20.333157 | 16.376896 | 12.571765 | 9.615553 | 0.719266 | 0.434758 | 0.286383 | 0.17801 | 0.10932 | 0.068683 | 5.005308 | 467.85724 | 35.625805 | 15.255342 | 12.066371 | 12.351906 | 0.598431 | 0.344876 | 0.174274 | 0.103876 | 115.88889 | 0 | 0 | 1 | 3 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 44 | 48 | 25 | 30 | 5 | 0 | 0 | 0 | 60 | -30 | 0.568182 | -2.4 | 0 | 714.41241 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 712.63153 | 62.561653 | 111.24863 | 113.07536 | 10.921895 | 68.653397 | 4.684363 | 4.298225 | 0 | 0 | 338.9689 | 18.118513 | 17.938335 | 6.779002 | 87.23098 | 0 | 78.945702 | 39.361153 | 179.71288 | 220.4613 | 23.654478 | 0.230159 | 15.87979 | 0 | 26.100143 | 5 |
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1 | BACE_7 | 1 | null | 8.69897 | 645.78009 | 3.1973 | 5 | 4 | 18 | 45 | 3 | 4 | 3 | 150.45 | 117.752 | 167.17931 | 76.557999 | 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 | 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 | 9 | 0 | 0 | 11 | 3 | 0 | 0 | 2 | 6 | 0 | 0 | 0 | 0 | 1 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 4 | 0 | 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 | 9.4452 | 0 | 22.1091 | 0 | 0 | 36.474602 | 2.005 | 0 | 0 | 1.703 | 9.9014 | 0 | 0 | 0 | 0 | 4.9933 | 0 | 11.1528 | 0 | 0 | 0 | 0 | 5.748 | 0 | 0 | 0 | 0 | 0 | 17.9865 | 72.992599 | 0 | 0 | 0 | 0 | 35.698002 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6971 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.7226 | 0 | 2.4566 | 0 | 0 | 3.3159 | 0.6683 | 0 | 0 | 0.8515 | 1.6502 | 0 | 0 | 0 | 0 | 4.9933 | 0 | 5.5764 | 0 | 0 | 0 | 0 | 5.748 | 0 | 0 | 0 | 0 | 0 | 17.9865 | 18.248199 | 0 | 0 | 0 | 0 | 17.849001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6971 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 625.02368 | 246 | 494.46155 | 64 | 30.106562 | 1.80602 | 1.952352 | 0.182251 | 7,848 | 7.927273 | 39.389729 | 23 | 3.195577 | 0.200324 | 112,241.89 | 203.27359 | 262.44897 | 98.666664 | 32,201 | 53,233.152 | 61.084446 | 13 | 32,477 | 87,812 | 348.79999 | 230 | 5,346 | 277 | 86.635063 | 6.664898 | 5.564315 | 1,352 | 658 | 14.622222 | 1.975309 | 26.014671 | 15.901069 | 11.97124 | 8.024185 | 5.510188 | 3.30198 | 0.578104 | 0.338321 | 0.19002 | 0.10992 | 0.061912 | 0.037101 | 7,349.6665 | 277.60196 | 5.665988 | 216 | 1.014962 | 11 | 4.222222 | 3.375 | 2.546667 | 1.701389 | 1.306122 | 1 | 0.91736 | 0.549375 | 0.520865 | 0.234043 | 0.067019 | 0.052734 | 0.039179 | 0.024658 | 0.01765 | 0.012658 | 0.011187 | 0.006782 | 0.006678 | 0.465912 | 43,255 | 104.97761 | 203.27359 | 143.75334 | 0 | 0 | 26.277779 | 36 | 112 | 22 | 0 | 72 | 0 | 0 | 0 | 58 | 18 | 0 | 96 | 0 | 0 | 0 | 0 | 0 | 20 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,549.1367 | 6,850.1382 | 6,546.8896 | 8,534.8574 | 8,827.8662 | 2.019142 | 1.933893 | 2.01959 | 1.552177 | 1.501007 | 19 | 10 | 0.9 | 1.69727 | 33.071415 | 22.343088 | 20.713106 | 15.171983 | 12.369921 | 8.201917 | 32.821415 | 21.489534 | 19.403936 | 14.337819 | 11.519968 | 7.393702 | 0.729365 | 0.457224 | 0.307999 | 0.196408 | 0.129438 | 0.083075 | 5.13693 | 439.99893 | 39.817539 | 20.79217 | 19.232988 | 18.397623 | 0.570265 | 0.312986 | 0.16202 | 0.088391 | 117.30556 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 47 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.4 | -1.666667 | 0.166667 | 811.08026 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 809.29938 | 78.139679 | 91.945724 | 169.23366 | 21.84379 | 10.296313 | 11.360349 | 0 | 0 | 35.550434 | 392.71033 | 18.41943 | 52.097443 | 76.124863 | 0 | 0 | 63.830162 | 52.390511 | 263.78134 | 190.54213 | 45.370659 | 0 | 23.859961 | 0 | 24.663788 | 7 |
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2 | BACE_9 | 1 | null | 8.60206 | 556.71503 | 4.701 | 4 | 3 | 5 | 41 | 3 | 3 | 6 | 97.169998 | 87.084999 | 148.33389 | 72.183998 | 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 | 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 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 11 | 0 | 0 | 10 | 3 | 0 | 0 | 2 | 6 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 2 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8664 | 0 | 33.204399 | 0 | 0 | 40.714001 | 5.114 | 0 | 0 | 2.503 | 17.357401 | 0 | 1.5774 | 0 | 0 | 5.5841 | 0 | 6.1918 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6038 | 0 | 0 | 18.574699 | 34.3941 | 9.9033 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.8664 | 0 | 3.0186 | 0 | 0 | 4.0714 | 1.7047 | 0 | 0 | 1.2515 | 2.8929 | 0 | 1.5774 | 0 | 0 | 5.5841 | 0 | 6.1918 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 3.6038 | 0 | 0 | 18.574699 | 17.1971 | 9.9033 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 489 | 266 | 508 | 70 | 31.205173 | 2.024691 | 2.140634 | 0.179014 | 5,704 | 6.956098 | 36.09338 | 33 | 2.961944 | 0.194935 | 332.2514 | 190.32112 | 230.18575 | 87.5 | 25,424 | 37,163 | 37.713264 | 14 | 27,710 | 58,618 | 278.2439 | 194 | 3,454 | 191 | 44.904354 | 6.405833 | 2.097768 | 1,166 | 525 | 12.804878 | 1.701368 | 23.980251 | 15.336926 | 12.224273 | 8.784937 | 6.783939 | 4.67231 | 0.584884 | 0.333411 | 0.185216 | 0.103352 | 0.059508 | 0.03513 | 4,234.728 | 423.25238 | 5.342304 | 63,840 | 1.000234 | 9.5 | 4.444445 | 3.0625 | 2.866667 | 1.541667 | 1.217143 | 0.939236 | 0.587302 | 0.42375 | 0.326395 | 0.206522 | 0.069444 | 0.04375 | 0.041546 | 0.020833 | 0.016015 | 0.012866 | 0.009035 | 0.007705 | 0.006044 | 0.427717 | 28,403 | 103.23085 | 190.32112 | 123.38963 | 0 | 0 | 20.75 | 16 | 67 | 0 | 0 | 0 | 0 | 0 | 0 | 51 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,927.8569 | 4,932.1318 | 4,928.5854 | 6,046.0718 | 6,338.3906 | 1.306653 | 1.305486 | 1.306459 | 1.066643 | 1.017952 | 16 | 8 | 1 | 1.134873 | 28.398766 | 19.909748 | 18.290154 | 15.258466 | 12.806149 | 9.730279 | 28.398766 | 19.909748 | 18.290154 | 15.258466 | 12.34276 | 9.730279 | 0.692653 | 0.432821 | 0.277124 | 0.179511 | 0.112207 | 0.07316 | 4.890214 | 437.67526 | 31.00189 | 14.853516 | 11.787755 | 11.231392 | 0.587253 | 0.34685 | 0.183897 | 0.107534 | 87.083336 | 0 | 1 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 41 | 46 | 33 | 37 | 6 | 2 | 0.333333 | 3 | 72 | -35 | 0.804878 | -2.121212 | 0.060606 | 708.03729 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 706.25641 | 72.883438 | 95.887131 | 97.218269 | 20.673861 | 12.641653 | 5.065188 | 0 | 0 | 0 | 403.66779 | 27.87048 | 35.876671 | 6.779002 | 0 | 0 | 53.205711 | 68.418541 | 299.00003 | 140.68362 | 28.755558 | 0 | 15.87979 | 6.904104 | 24.663788 | 9 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O | BACE_12 | 1 | null | 8.522879 | 621.73712 | 3.6923 | 4 | 3 | 13 | 45 | 3 | 3 | 4 | 106.56 | 112.169 | 168.04111 | 76.471001 | 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 | 3 | 0 | 8 | 0 | 0 | 11 | 3 | 0 | 0 | 3 | 7 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 2 | 0 | 0 | 0 | 0 | 1 | 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 | 13.9518 | 0 | 20.937901 | 0 | 0 | 37.788601 | 2.2392 | 0 | 0 | 4.0337 | 11.491 | 0 | 0 | 0 | 0 | 4.6863 | 0 | 5.8331 | 0 | 0 | 0 | 0 | 0 | 8.2655 | 0 | 0 | 0 | 0 | 18.126699 | 55.662201 | 0 | 0 | 0 | 0 | 35.7188 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.6506 | 0 | 2.6172 | 0 | 0 | 3.4353 | 0.7464 | 0 | 0 | 1.3446 | 1.6416 | 0 | 0 | 0 | 0 | 4.6863 | 0 | 5.8331 | 0 | 0 | 0 | 0 | 0 | 4.1327 | 0 | 0 | 0 | 0 | 18.126699 | 18.5541 | 0 | 0 | 0 | 0 | 17.8594 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 627 | 264 | 574 | 72 | 31.035275 | 1.836735 | 1.993063 | 0.179503 | 7,604 | 7.680808 | 39.137543 | 27 | 3.202174 | 0.195785 | 181,980.69 | 210.2218 | 261.07846 | 99 | 31,748 | 51,890 | 58.174816 | 15 | 32,516 | 85,822 | 337.95557 | 223 | 5,173 | 259 | 75.660065 | 6.700946 | 2.720497 | 1,369 | 654 | 14.533334 | 2.011852 | 26.139423 | 15.600613 | 11.727835 | 7.968093 | 5.894897 | 3.404382 | 0.580876 | 0.325013 | 0.177694 | 0.094858 | 0.054582 | 0.03067 | 6,671.6665 | 373.99661 | 5.638259 | 1,296 | 0.975038 | 10 | 4.666667 | 4 | 2.911111 | 1.701389 | 1.383673 | 1.086806 | 0.818594 | 0.558125 | 0.512397 | 0.208333 | 0.070707 | 0.055556 | 0.039339 | 0.021813 | 0.017296 | 0.013254 | 0.010106 | 0.007442 | 0.007426 | 0.443845 | 41,371 | 109.55843 | 210.2218 | 135.57539 | 0 | 0 | 25.5 | 39 | 90 | 0 | 0 | 70 | 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 | 6,533.8335 | 6,541.5552 | 6,531.7466 | 8,125.8208 | 8,576.124 | 1.694419 | 1.692533 | 1.694762 | 1.372559 | 1.303545 | 19 | 10 | 0.9 | 1.462619 | 32.509495 | 21.586958 | 19.334038 | 15.524338 | 13.097372 | 8.61004 | 32.509495 | 21.586958 | 19.334038 | 15.524338 | 13.097372 | 8.61004 | 0.722433 | 0.449728 | 0.29294 | 0.184814 | 0.121272 | 0.077568 | 5.053276 | 465.96933 | 37.696796 | 18.591265 | 14.897297 | 15.574025 | 0.573995 | 0.334526 | 0.185978 | 0.101268 | 112.16666 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 45 | 48 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.533333 | -1.666667 | 0.166667 | 803.43402 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 801.65308 | 87.592743 | 111.01847 | 120.06608 | 0 | 12.653861 | 11.360349 | 0 | 0 | 35.550434 | 425.19211 | 18.41943 | 53.815006 | 43.739349 | 0 | 0 | 63.511436 | 73.922485 | 295.37277 | 164.7838 | 33.334564 | 0.319971 | 23.571255 | 7.98017 | 24.663788 | 12 |
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1 | BACE_13 | 1 | null | 8.522879 | 619.71802 | 3.0942 | 3 | 4 | 13 | 43 | 2 | 3 | 4 | 123.73 | 114.502 | 160.57919 | 72.706001 | 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 | 8 | 0 | 0 | 12 | 2 | 0 | 0 | 1 | 6 | 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 | 4.5309 | 0 | 18.9228 | 0 | 0 | 41.882198 | 2.0987 | 0 | 0 | 1.1309 | 11.4516 | 0 | -3.8632 | 0 | 0 | 4.6738 | 0 | 11.9281 | 0 | 0 | 0 | 0 | 0 | 3.3579 | 0 | 0 | 0 | 0 | 17.6896 | 52.563599 | 0 | 0 | 0 | 0 | 47.6553 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6814 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5309 | 0 | 2.3653 | 0 | 0 | 3.4902 | 1.0494 | 0 | 0 | 1.1309 | 1.9086 | 0 | -3.8632 | 0 | 0 | 4.6738 | 0 | 5.9641 | 0 | 0 | 0 | 0 | 0 | 3.3579 | 0 | 0 | 0 | 0 | 17.6896 | 17.5212 | 0 | 0 | 0 | 0 | 15.8851 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.6814 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 633.02368 | 255 | 500.92307 | 67 | 29.701097 | 1.842857 | 1.995158 | 0.183491 | 7,064 | 7.822813 | 38.066448 | 28 | 3.220569 | 0.20994 | 33,437.805 | 193.75096 | 248.33498 | 95.166664 | 29,713 | 51,064.617 | 55.222282 | 14 | 30,666 | 89,494.461 | 328.55814 | 223 | 4,539 | 227 | 79.971184 | 6.603701 | 5.690142 | 1,284 | 610 | 14.186047 | 2.236885 | 24.277281 | 14.949553 | 11.394562 | 8.004324 | 5.728093 | 3.21143 | 0.564588 | 0.32499 | 0.175301 | 0.101321 | 0.05845 | 0.031485 | 6,251 | 366.17578 | 6.427479 | 1,296 | 0.974971 | 11 | 5.111111 | 3.1875 | 2.537778 | 1.930556 | 1.262857 | 0.640625 | 0.694633 | 0.565 | 0.338945 | 0.23913 | 0.078632 | 0.047575 | 0.039043 | 0.028391 | 0.018302 | 0.009421 | 0.011026 | 0.008692 | 0.005136 | 0.480212 | 39,471 | 102.91247 | 193.75096 | 137.23941 | 0 | 0 | 25.027779 | 36 | 92 | 22 | 0 | 138 | 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 | 5,807.1636 | 5,930.9429 | 5,803.6821 | 7,648.2646 | 8,026.5366 | 1.657562 | 1.625039 | 1.658152 | 1.272472 | 1.214701 | 18 | 9 | 1 | 1.370862 | 31.286959 | 21.278791 | 20.74408 | 15.760329 | 12.767984 | 8.495902 | 31.036959 | 20.457676 | 19.439394 | 14.657866 | 11.751502 | 7.868361 | 0.72179 | 0.444732 | 0.299068 | 0.185543 | 0.119913 | 0.077141 | 5.004319 | 429.7944 | 36.164654 | 16.937037 | 15.183266 | 14.244699 | 0.584911 | 0.32643 | 0.167757 | 0.094513 | 114.05556 | 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 | 734.80536 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 733.02441 | 61.439693 | 119.82863 | 119.12807 | 0 | 64.35173 | 9.368727 | 0 | 0 | 0 | 360.68851 | 18.41943 | 24.717337 | 6.779002 | 87.23098 | 0 | 78.945702 | 56.490665 | 196.75798 | 189.56383 | 33.920502 | 0 | 15.87979 | 0 | 26.100143 | 13 |
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C | BACE_14 | 1 | null | 8.522879 | 650.85107 | 3.7235 | 4 | 5 | 15 | 46 | 3 | 4 | 4 | 152.83 | 107.418 | 180.83611 | 81.755997 | 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 | 3 | 0 | 8 | 0 | 0 | 13 | 4 | 0 | 0 | 2 | 5 | 0 | 0 | 0 | 0 | 1 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 4 | 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 | 12.9625 | 0 | 24.5553 | 0 | 0 | 48.374599 | 6.3943 | 0 | 0 | 3.2469 | 10.9618 | 0 | 0 | 0 | 0 | 5.139 | 0 | 18.7792 | 0 | 0 | 0 | 0 | 0 | 3.0324 | 0 | 0 | 0 | 0 | 18.440901 | 72.112 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9615 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.3208 | 0 | 3.0694 | 0 | 0 | 3.7211 | 1.5986 | 0 | 0 | 1.6234 | 2.1924 | 0 | 0 | 0 | 0 | 5.139 | 0 | 6.2597 | 0 | 0 | 0 | 0 | 0 | 3.0324 | 0 | 0 | 0 | 0 | 18.440901 | 18.028 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -2.9615 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 551.02368 | 265 | 482.76923 | 70 | 31.898321 | 1.858586 | 2.000589 | 0.177058 | 8,335 | 8.05314 | 40.109024 | 27 | 3.323704 | 0.201751 | 44,291.391 | 213.97841 | 270.12289 | 98.166664 | 35,011 | 52,461.461 | 61.277882 | 14 | 36,173 | 80,647.539 | 362.3913 | 249 | 5,216 | 296 | 64.268784 | 6.851758 | 5.557057 | 1,491 | 709 | 15.413043 | 2.326087 | 27.283686 | 16.833261 | 12.772727 | 8.690471 | 6.222011 | 3.355996 | 0.593124 | 0.343536 | 0.190638 | 0.105981 | 0.059827 | 0.031364 | 7,525.6665 | 412.98221 | 6.619025 | 1,296 | 1.030608 | 10 | 4.666667 | 3.5 | 2.786667 | 2.090278 | 1.604082 | 0.817708 | 0.777274 | 0.60375 | 0.450464 | 0.204082 | 0.069652 | 0.05 | 0.037658 | 0.025491 | 0.019326 | 0.01062 | 0.010648 | 0.008271 | 0.006256 | 0.435746 | 47,770 | 110.98436 | 213.97841 | 146.14822 | 0 | 0 | 25.027779 | 70 | 171 | 35 | 0 | 0 | 0 | 0 | 0 | 84 | 30 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 6,938.5073 | 7,070.749 | 6,939.7573 | 9,172.8232 | 9,616.2168 | 1.692254 | 1.66269 | 1.69195 | 1.285625 | 1.225425 | 20 | 10 | 1 | 1.411371 | 33.355873 | 22.939402 | 21.48329 | 16.099312 | 13.395274 | 8.726579 | 33.105873 | 22.045063 | 20.13361 | 15.363609 | 12.536793 | 8.121718 | 0.719693 | 0.449899 | 0.300502 | 0.187361 | 0.120546 | 0.075904 | 5.205349 | 471.66537 | 39.28849 | 19.775335 | 17.331297 | 16.890068 | 0.575414 | 0.322383 | 0.172442 | 0.097457 | 106.97222 | 0 | 0 | 0 | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 46 | 49 | 24 | 24 | 4 | 4 | 1 | 1 | 44 | -20 | 0.521739 | -1.666667 | 0.166667 | 845.98022 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 844.19934 | 86.636002 | 128.40863 | 155.08244 | 0 | 4.126243 | 14.05309 | 0 | 0 | 0 | 457.67386 | 18.41943 | 49.434673 | 6.779002 | 33.795429 | -0.87756 | 92.293793 | 75.376389 | 291.5567 | 181.6212 | 48.507313 | 0.55013 | 15.87979 | 7.98017 | 24.663788 | 14 |
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | BACE_15 | 1 | null | 8.39794 | 561.65228 | 2.7232 | 3 | 3 | 11 | 38 | 5 | 5 | 3 | 117.6 | 104.556 | 140.0468 | 61.278 | 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 | 5 | 0 | 0 | 6 | 4 | 0 | 0 | 0 | 6 | 0 | 2 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 2 | 0 | 0 | 0 | 4 | 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 | 18.3498 | 0 | 10.3862 | 0 | 0 | 23.2859 | 3.1168 | 0 | 0 | 0 | 10.2041 | 0 | -2.2417 | 0 | 9.2477 | 5.0976 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6728 | 17.700399 | 15.1235 | 0 | 0 | 0 | 68.501701 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.5874 | 0 | 2.0772 | 0 | 0 | 3.881 | 0.7792 | 0 | 0 | 0 | 1.7007 | 0 | -1.1209 | 0 | 9.2477 | 5.0976 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 17.6728 | 17.700399 | 7.5618 | 0 | 0 | 0 | 17.125401 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0.1104 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 589.1322 | 228 | 461.63635 | 61 | 24.561384 | 1.714286 | 1.908566 | 0.201778 | 5,168 | 7.351351 | 34.545589 | 26 | 3.23137 | 0.227267 | 401,402.97 | 162.66774 | 212.28659 | 86.333336 | 21,190 | 36,869.273 | 46.63158 | 15 | 21,190 | 62,158 | 272 | 194 | 2,964 | 174 | 76.405563 | 6.560563 | 5.996195 | 1,100 | 536 | 14.105263 | 2.32133 | 22.147554 | 12.613874 | 11.048679 | 6.92581 | 4.761766 | 2.962333 | 0.58283 | 0.315347 | 0.187266 | 0.09894 | 0.056021 | 0.032199 | 4,411.1665 | 196.52979 | 6.309306 | 216 | 0.946041 | 12 | 5.111111 | 3.5 | 2.808889 | 1.666667 | 1.202449 | 0.881944 | 0.698917 | 0.50125 | 0.384144 | 0.3 | 0.086629 | 0.057377 | 0.049279 | 0.028249 | 0.02038 | 0.015206 | 0.013978 | 0.010665 | 0.008731 | 0.581763 | 28,110 | 89.41391 | 162.66774 | 120.10982 | 0 | 0 | 23.361111 | 9 | 52 | 11 | 0 | 62 | 0 | 0 | 0 | 44 | 22 | 0 | 110 | 0 | 0 | 0 | 0 | 0 | 37 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 27 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4,309.084 | 4,383.2778 | 4,304.6597 | 5,813.6445 | 6,137.4961 | 1.887922 | 1.853235 | 1.889314 | 1.434201 | 1.368851 | 18 | 9 | 1 | 1.578969 | 28.539022 | 18.380833 | 18.674009 | 13.623326 | 10.805736 | 7.990486 | 28.250347 | 17.683908 | 17.885721 | 12.918208 | 9.919109 | 7.243449 | 0.74343 | 0.442098 | 0.303148 | 0.184546 | 0.116695 | 0.078733 | 4.510464 | 359.38205 | 32.77515 | 13.953197 | 12.356284 | 12.034689 | 0.601065 | 0.330844 | 0.161428 | 0.093315 | 104.25926 | 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 | 686.81421 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 685.03326 | 77.426353 | 73.423126 | 79.82579 | 9.751966 | 61.994183 | 15.429726 | 0 | 0 | 17.775217 | 351.18784 | 38.175629 | 12.853045 | 34.672932 | 54.055416 | 0 | 56.657166 | 35.376312 | 192.23645 | 193.71867 | 33.514153 | 0.980913 | 8.188327 | 0 | 26.385181 | 15 |
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1 | BACE_16 | 1 | null | 8.39794 | 582.70111 | 4.4562 | 4 | 3 | 15 | 42 | 2 | 2 | 3 | 95.480003 | 103.836 | 159.0278 | 72.775002 | 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 | 7 | 0 | 0 | 10 | 2 | 0 | 0 | 2 | 8 | 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 | 17.7579 | 0 | 18.793699 | 0 | 0 | 34.4081 | 1.9362 | 0 | 0 | 2.6402 | 14.07 | 0 | 0 | 0 | 0 | 4.9232 | 0 | 5.8629 | 0 | 0 | 0 | 0 | 0 | 4.2754 | 0 | 0 | 0 | 0 | 17.687 | 36.496101 | 8.0346 | 0 | 0 | 0 | 35.289001 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 4.4395 | 0 | 2.6848 | 0 | 0 | 3.4408 | 0.9681 | 0 | 0 | 1.3201 | 1.7587 | 0 | 0 | 0 | 0 | 4.9232 | 0 | 5.8629 | 0 | 0 | 0 | 0 | 0 | 4.2754 | 0 | 0 | 0 | 0 | 17.687 | 18.2481 | 8.0346 | 0 | 0 | 0 | 17.644501 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 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 | 581 | 234 | 524 | 63 | 28.144903 | 1.8 | 1.954466 | 0.188495 | 6,711 | 7.794425 | 37.43996 | 22 | 3.249694 | 0.213763 | 114,064.24 | 184.08908 | 241.30664 | 92.5 | 27,510 | 45,529 | 56 | 13 | 27,658 | 74,782 | 319.57144 | 213 | 4,476 | 250 | 63.845158 | 6.478394 | 2.403051 | 1,261 | 614 | 14.619047 | 2.113379 | 24.830402 | 14.424637 | 10.589067 | 6.942009 | 4.97714 | 2.876774 | 0.5912 | 0.327833 | 0.179476 | 0.096417 | 0.055302 | 0.031613 | 6,069.8335 | 245.26237 | 5.983928 | 216 | 0.983498 | 10 | 4 | 3.375 | 2.448889 | 1.493056 | 1.141225 | 0.805556 | 0.748299 | 0.405 | 0.430058 | 0.227273 | 0.067797 | 0.053571 | 0.038264 | 0.02297 | 0.017557 | 0.012205 | 0.011512 | 0.006532 | 0.007168 | 0.457682 | 37,230 | 97.461708 | 184.08908 | 126.81239 | 0 | 0 | 24.25 | 20 | 76 | 0 | 0 | 52 | 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 | 5,689.5356 | 5,696.5649 | 5,687.6167 | 7,222.7295 | 7,646.9219 | 1.911423 | 1.909195 | 1.911839 | 1.522161 | 1.441586 | 19 | 10 | 0.9 | 1.625685 | 30.64769 | 20.124962 | 17.73632 | 13.758643 | 11.366273 | 7.540686 | 30.64769 | 20.124962 | 17.73632 | 13.758643 | 11.366273 | 7.540686 | 0.729707 | 0.457386 | 0.300616 | 0.191092 | 0.126292 | 0.082865 | 4.925508 | 401.07263 | 36.351559 | 18.755434 | 15.640712 | 16.233078 | 0.567234 | 0.325668 | 0.177926 | 0.096991 | 103.83334 | 0 | 0 | 0 | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 42 | 44 | 18 | 18 | 3 | 3 | 1 | 1 | 33 | -15 | 0.428571 | -1.666667 | 0.166667 | 778.19788 | 1.780932 | 0 | 0 | 0 | 0 | 0 | 0 | 776.41693 | 92.800079 | 102.43847 | 94.147575 | 9.751966 | 12.653861 | 16.425537 | 0 | 0 | 35.550434 | 414.42993 | 28.171394 | 35.876671 | 43.034393 | 0 | 0 | 37.771442 | 88.436226 | 261.31158 | 200.34628 | 35.014828 | 0 | 23.571255 | 0 | 24.663788 | 16 |
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MoleculeNet Benchmark (website)
MoleculeNet is a benchmark specially designed for testing machine learning methods of molecular properties. As we aim to facilitate the development of molecular machine learning method, this work curates a number of dataset collections, creates a suite of software that implements many known featurizations and previously proposed algorithms. All methods and datasets are integrated as parts of the open source DeepChem package(MIT license).
MoleculeNet is built upon multiple public databases. The full collection currently includes over 700,000 compounds tested on a range of different properties. We test the performances of various machine learning models with different featurizations on the datasets(detailed descriptions here), with all results reported in AUC-ROC, AUC-PRC, RMSE and MAE scores.
For users, please cite: Zhenqin Wu, Bharath Ramsundar, Evan N. Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S. Pappu, Karl Leswing, Vijay Pande, MoleculeNet: A Benchmark for Molecular Machine Learning, arXiv preprint, arXiv: 1703.00564, 2017.
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