smiles
stringlengths
17
198
CID
stringlengths
6
9
Class
int64
0
1
Unnamed: 3
float64
pIC50
float64
2.7
10.5
MW
float64
138
1.35k
AlogP
float64
-3.95
7.62
HBA
int64
0
12
HBD
int64
0
15
RB
int64
0
40
HeavyAtomCount
int64
10
97
ChiralCenterCount
int64
0
10
ChiralCenterCountAllPossible
int64
0
12
RingCount
int64
0
7
PSA
float64
16.6
525
Estate
float64
23.3
275
MR
float64
39.2
336
Polar
float64
19.7
148
sLi_Key
int64
0
0
ssBe_Key
int64
0
0
ssssBem_Key
int64
0
0
sBH2_Key
int64
0
0
ssBH_Key
int64
0
0
sssB_Key
int64
0
0
ssssBm_Key
int64
0
0
sCH3_Key
int64
0
1
dCH2_Key
int64
0
1
ssCH2_Key
int64
0
1
tCH_Key
int64
0
1
dsCH_Key
int64
0
1
aaCH_Key
int64
0
1
sssCH_Key
int64
0
1
ddC_Key
int64
0
0
tsC_Key
int64
0
1
dssC_Key
int64
0
1
aasC_Key
int64
0
1
aaaC_Key
int64
0
1
ssssC_Key
int64
0
1
sNH3_Key
int64
0
1
sNH2_Key
int64
0
1
ssNH2_Key
int64
0
1
dNH_Key
int64
0
1
ssNH_Key
int64
0
1
aaNH_Key
int64
0
1
tN_Key
int64
0
1
sssNH_Key
int64
0
1
dsN_Key
int64
0
1
aaN_Key
int64
0
1
sssN_Key
int64
0
1
ddsN_Key
int64
0
0
aasN_Key
int64
0
1
ssssN_Key
int64
0
0
daaN_Key
int64
0
0
sOH_Key
int64
0
1
dO_Key
int64
0
1
ssO_Key
int64
0
1
aaO_Key
int64
0
1
aOm_Key
int64
0
1
sOm_Key
int64
0
1
sF_Key
int64
0
1
sSiH3_Key
int64
0
0
ssSiH2_Key
int64
0
0
sssSiH_Key
int64
0
0
ssssSi_Key
int64
0
0
sPH2_Key
int64
0
0
ssPH_Key
int64
0
0
sssP_Key
int64
0
0
dsssP_Key
int64
0
0
ddsP_Key
int64
0
0
sssssP_Key
int64
0
0
sSH_Key
int64
0
0
dS_Key
int64
0
0
ssS_Key
int64
0
1
aaS_Key
int64
0
1
dssS_Key
int64
0
1
ddssS_Key
int64
0
1
ssssssS_Key
int64
0
0
Sm_Key
int64
0
0
sCl_Key
int64
0
1
sGeH3_Key
int64
0
0
ssGeH2_Key
int64
0
0
sssGeH_Key
int64
0
0
ssssGe_Key
int64
0
0
sAsH2_Key
int64
0
0
ssAsH_Key
int64
0
0
sssAs_Key
int64
0
0
dsssAs_Key
int64
0
0
ddsAs_Key
int64
0
0
sssssAs_Key
int64
0
0
sSeH_Key
int64
0
0
dSe_Key
int64
0
0
ssSe_Key
int64
0
0
aaSe_Key
int64
0
0
dssSe_Key
int64
0
0
ssssssSe_Key
int64
0
0
ddssSe_Key
int64
0
0
sBr_Key
int64
0
1
sSnH3_Key
int64
0
0
ssSnH2_Key
int64
0
0
sssSnH_Key
int64
0
0
ssssSn_Key
int64
0
0
sI_Key
int64
0
1
sPbH3_Key
int64
0
0
ssPbH2_Key
int64
0
0
sssPbH_Key
int64
0
0
ssssPb_Key
int64
0
0
sLi_Cnt
int64
0
0
ssBe_Cnt
int64
0
0
ssssBem_Cnt
int64
0
0
sBH2_Cnt
int64
0
0
ssBH_Cnt
int64
0
0
sssB_Cnt
int64
0
0
ssssBm_Cnt
int64
0
0
sCH3_Cnt
int64
0
11
dCH2_Cnt
int64
0
1
ssCH2_Cnt
int64
0
25
tCH_Cnt
int64
0
1
dsCH_Cnt
int64
0
4
aaCH_Cnt
int64
0
22
sssCH_Cnt
int64
0
14
ddC_Cnt
int64
0
0
tsC_Cnt
int64
0
2
dssC_Cnt
int64
0
13
aasC_Cnt
int64
0
10
aaaC_Cnt
int64
0
4
ssssC_Cnt
int64
0
3
sNH3_Cnt
int64
0
1
sNH2_Cnt
int64
0
2
ssNH2_Cnt
int64
0
2
dNH_Cnt
int64
0
1
ssNH_Cnt
int64
0
9
aaNH_Cnt
int64
0
2
tN_Cnt
int64
0
1
sssNH_Cnt
int64
0
1
dsN_Cnt
int64
0
2
aaN_Cnt
int64
0
4
sssN_Cnt
int64
0
3
ddsN_Cnt
int64
0
0
aasN_Cnt
int64
0
1
ssssN_Cnt
int64
0
0
daaN_Cnt
int64
0
0
sOH_Cnt
int64
0
3
dO_Cnt
int64
0
10
ssO_Cnt
int64
0
4
aaO_Cnt
int64
0
1
aOm_Cnt
int64
0
4
sOm_Cnt
int64
0
4
sF_Cnt
int64
0
10
sSiH3_Cnt
int64
0
0
ssSiH2_Cnt
int64
0
0
sssSiH_Cnt
int64
0
0
ssssSi_Cnt
int64
0
0
sPH2_Cnt
int64
0
0
ssPH_Cnt
int64
0
0
sssP_Cnt
int64
0
0
dsssP_Cnt
int64
0
0
ddsP_Cnt
int64
0
0
sssssP_Cnt
int64
0
0
sSH_Cnt
int64
0
0
dS_Cnt
int64
0
0
ssS_Cnt
int64
0
2
aaS_Cnt
int64
0
1
dssS_Cnt
int64
0
1
ddssS_Cnt
int64
0
2
ssssssS_Cnt
int64
0
0
Sm_Cnt
int64
0
0
sCl_Cnt
int64
0
2
sGeH3_Cnt
int64
0
0
ssGeH2_Cnt
int64
0
0
sssGeH_Cnt
int64
0
0
ssssGe_Cnt
int64
0
0
sAsH2_Cnt
int64
0
0
ssAsH_Cnt
int64
0
0
sssAs_Cnt
int64
0
0
dsssAs_Cnt
int64
0
0
ddsAs_Cnt
int64
0
0
sssssAs_Cnt
int64
0
0
sSeH_Cnt
int64
0
0
dSe_Cnt
int64
0
0
ssSe_Cnt
int64
0
0
aaSe_Cnt
int64
0
0
dssSe_Cnt
int64
0
0
ssssssSe_Cnt
int64
0
0
ddssSe_Cnt
int64
0
0
sBr_Cnt
int64
0
1
sSnH3_Cnt
int64
0
0
ssSnH2_Cnt
int64
0
0
sssSnH_Cnt
int64
0
0
ssssSn_Cnt
int64
0
0
sI_Cnt
int64
0
1
sPbH3_Cnt
int64
0
0
ssPbH2_Cnt
int64
0
0
sssPbH_Cnt
int64
0
0
ssssPb_Cnt
int64
0
0
sLi_Sum
int64
0
0
ssBe_Sum
int64
0
0
ssssBem_Sum
int64
0
0
sBH2_Sum
int64
0
0
ssBH_Sum
int64
0
0
sssB_Sum
int64
0
0
ssssBm_Sum
int64
0
0
sCH3_Sum
float64
0
51.2
dCH2_Sum
int64
0
7
ssCH2_Sum
float64
-0.74
82.7
tCH_Sum
int64
0
8
dsCH_Sum
float64
0
17.6
aaCH_Sum
float64
0
75.9
sssCH_Sum
float64
-4.79
25.7
ddC_Sum
int64
0
0
tsC_Sum
float64
0
10.4
dssC_Sum
float64
-0.02
15.6
aasC_Sum
float64
0
20.9
aaaC_Sum
float64
0
9.04
ssssC_Sum
float64
-15.56
4.35
sNH3_Sum
float64
0
9.06
sNH2_Sum
float64
0
17.7
ssNH2_Sum
float64
0
11.3
dNH_Sum
int64
0
13
ssNH_Sum
float64
0
51.7
aaNH_Sum
float64
0
10.9
tN_Sum
float64
0
12.2
sssNH_Sum
int64
0
4
dsN_Sum
float64
0
14.9
aaN_Sum
float64
0
18
sssN_Sum
float64
0
13
ddsN_Sum
int64
0
0
aasN_Sum
float64
0
4.62
ssssN_Sum
int64
0
0
daaN_Sum
int64
0
0
sOH_Sum
float64
0
51.3
dO_Sum
float64
0
197
ssO_Sum
float64
0
35.7
aaO_Sum
float64
0
9.06
aOm_Sum
float64
0
60.5
sOm_Sum
float64
0
82.2
sF_Sum
float64
0
150
sSiH3_Sum
int64
0
0
ssSiH2_Sum
int64
0
0
sssSiH_Sum
int64
0
0
ssssSi_Sum
int64
0
0
sPH2_Sum
int64
0
0
ssPH_Sum
int64
0
0
sssP_Sum
int64
0
0
dsssP_Sum
int64
0
0
ddsP_Sum
int64
0
0
sssssP_Sum
int64
0
0
sSH_Sum
int64
0
0
dS_Sum
int64
0
0
ssS_Sum
float64
0
7.67
aaS_Sum
float64
0
3.71
dssS_Sum
float64
-0.15
0.28
ddssS_Sum
float64
-6.37
0
ssssssS_Sum
int64
0
0
Sm_Sum
int64
0
0
sCl_Sum
float64
0
16
sGeH3_Sum
int64
0
0
ssGeH2_Sum
int64
0
0
sssGeH_Sum
int64
0
0
ssssGe_Sum
int64
0
0
sAsH2_Sum
int64
0
0
ssAsH_Sum
int64
0
0
sssAs_Sum
int64
0
0
dsssAs_Sum
int64
0
0
ddsAs_Sum
int64
0
0
sssssAs_Sum
int64
0
0
sSeH_Sum
int64
0
0
dSe_Sum
int64
0
0
ssSe_Sum
int64
0
0
aaSe_Sum
int64
0
0
dssSe_Sum
int64
0
0
ssssssSe_Sum
int64
0
0
ddssSe_Sum
int64
0
0
sBr_Sum
int64
0
5
sSnH3_Sum
int64
0
0
ssSnH2_Sum
int64
0
0
sssSnH_Sum
int64
0
0
ssssSn_Sum
int64
0
0
sI_Sum
float64
0
3.8
sPbH3_Sum
int64
0
0
ssPbH2_Sum
int64
0
0
sssPbH_Sum
int64
0
0
ssssPb_Sum
int64
0
0
sLi_Avg
int64
0
0
ssBe_Avg
int64
0
0
ssssBem_Avg
int64
0
0
sBH2_Avg
int64
0
0
ssBH_Avg
int64
0
0
sssB_Avg
int64
0
0
ssssBm_Avg
int64
0
0
sCH3_Avg
float64
0
5.39
dCH2_Avg
int64
0
7
ssCH2_Avg
float64
-0.37
3.62
tCH_Avg
int64
0
8
dsCH_Avg
float64
0
4.59
aaCH_Avg
float64
0
4.46
sssCH_Avg
float64
-3.57
2.96
ddC_Avg
int64
0
0
tsC_Avg
float64
0
5.18
dssC_Avg
float64
-0.01
2.99
aasC_Avg
float64
0
3.35
aaaC_Avg
float64
0
2.6
ssssC_Avg
float64
-5.44
2.38
sNH3_Avg
float64
0
9.06
sNH2_Avg
float64
0
11.7
ssNH2_Avg
float64
0
5.97
dNH_Avg
int64
0
13
ssNH_Avg
float64
0
6.98
aaNH_Avg
float64
0
5.52
tN_Avg
float64
0
12.2
sssNH_Avg
int64
0
4
dsN_Avg
float64
0
7.78
aaN_Avg
float64
0
8.15
sssN_Avg
float64
0
5.46
ddsN_Avg
int64
0
0
aasN_Avg
float64
0
4.62
ssssN_Avg
int64
0
0
daaN_Avg
int64
0
0
sOH_Avg
float64
0
20.3
dO_Avg
float64
0
21.2
ssO_Avg
float64
0
10.3
aaO_Avg
float64
0
9.06
aOm_Avg
float64
0
15.4
sOm_Avg
float64
0
21.7
sF_Avg
float64
0
20.9
sSiH3_Avg
int64
0
0
ssSiH2_Avg
int64
0
0
sssSiH_Avg
int64
0
0
ssssSi_Avg
int64
0
0
sPH2_Avg
int64
0
0
ssPH_Avg
int64
0
0
sssP_Avg
int64
0
0
dsssP_Avg
int64
0
0
ddsP_Avg
int64
0
0
sssssP_Avg
int64
0
0
sSH_Avg
int64
0
0
dS_Avg
int64
0
0
ssS_Avg
float64
0
3.83
aaS_Avg
float64
0
3.71
dssS_Avg
float64
-0.15
0.28
ddssS_Avg
float64
-3.78
0
ssssssS_Avg
int64
0
0
Sm_Avg
int64
0
0
sCl_Avg
float64
0
8.41
sGeH3_Avg
int64
0
0
ssGeH2_Avg
int64
0
0
sssGeH_Avg
int64
0
0
ssssGe_Avg
int64
0
0
sAsH2_Avg
int64
0
0
ssAsH_Avg
int64
0
0
sssAs_Avg
int64
0
0
dsssAs_Avg
int64
0
0
ddsAs_Avg
int64
0
0
sssssAs_Avg
int64
0
0
sSeH_Avg
int64
0
0
dSe_Avg
int64
0
0
ssSe_Avg
int64
0
0
aaSe_Avg
int64
0
0
dssSe_Avg
int64
0
0
ssssssSe_Avg
int64
0
0
ddssSe_Avg
int64
0
0
sBr_Avg
int64
0
5
sSnH3_Avg
int64
0
0
ssSnH2_Avg
int64
0
0
sssSnH_Avg
int64
0
0
ssssSn_Avg
int64
0
0
sI_Avg
float64
0
3.8
sPbH3_Avg
int64
0
0
ssPbH2_Avg
int64
0
0
sssPbH_Avg
int64
0
0
ssssPb_Avg
int64
0
0
First Zagreb (ZM1)
int64
44
480
First Zagreb index by valence vertex degrees (ZM1V)
float64
105
1.45k
Second Zagreb (ZM2)
int64
47
547
Second Zagreb index by valence vertex degrees (ZM2V)
float64
102
1.26k
Polarity (Pol)
int64
10
149
Narumi Simple Topological (NST)
float64
6.36
63
Narumi Harmonic Topological (NHT)
float64
1.57
2.14
Narumi Geometric Topological (NGT)
float64
1.75
2.22
Total structure connectivity (TSC)
float64
0.13
0.4
Wiener (W)
int64
127
71.5k
Mean Wiener (MW)
float64
2.55
15.4
Xu (Xu)
float64
10.2
72.2
Quadratic (QIndex)
int64
5
49
Radial centric (RC)
float64
1.49
4.32
Mean Square Distance Balaban (MSDB)
float64
0.17
0.34
Superpendentic (SP)
float64
5.66
388,000,000B
Harary (Har)
float64
22.1
582
Log of product of row sums (LPRS)
float64
32.1
706
Pogliani (Pog)
float64
21.5
219
Schultz Molecular Topological (SMT)
int64
529
296k
Schultz Molecular Topological by valence vertex degrees (SMTV)
float64
885
519k
Mean Distance Degree Deviation (MDDD)
float64
3.22
255
Ramification (Ram)
int64
2
34
Gutman Molecular Topological (GMT)
int64
452
305k
Gutman MTI by valence vertex degrees (GMTV)
float64
1.17k
935k
Average vertex distance degree (AVDD)
float64
25.4
1.47k
Unipolarity (UP)
int64
19
1.05k
Centralization (CENT)
int64
64
40.8k
Variation (VAR)
int64
12
1.12k
Molecular electrotopological variation (MEV)
float64
5.3
220
Maximal electrotopological positive variation (MEPV)
float64
1.51
7.76
Maximal electrotopological negative variation (MENV)
float64
1.03
7.17
Eccentric connectivity (ECCc)
int64
99
6.35k
Eccentricity (ECC)
int64
47
3.05k
Average eccentricity (AECC)
float64
4.27
31.4
Eccentric (DECC)
float64
0.66
5.04
Valence connectivity index chi-0 (vX0)
float64
5.63
54.7
Valence connectivity index chi-1 (vX1)
float64
3.16
31.7
Valence connectivity index chi-2 (vX2)
float64
2.27
24.8
Valence connectivity index chi-3 (vX3)
float64
1.4
16.8
Valence connectivity index chi-4 (vX4)
float64
0.87
12.5
Valence connectivity index chi-5 (vX5)
float64
0.39
7.48
Average valence connectivity index chi-0 (AvX0)
float64
0.5
0.66
Average valence connectivity index chi-1 (AvX1)
float64
0.26
0.4
Average valence connectivity index chi-2 (AvX2)
float64
0.13
0.24
Average valence connectivity index chi-3 (AvX3)
float64
0.07
0.14
Average valence connectivity index chi-4 (AvX4)
float64
0.03
0.09
Average valence connectivity index chi-5 (AvX5)
float64
0.02
0.05
Quasi Wiener (QW)
float64
89.7
70k
First Mohar (FM)
float64
-114.95
2.46k
Second Mohar (SM)
float64
1.07
15.9
Spanning tree number (STN)
int64
1
383k
Kier benzene-likeliness index (KBLI)
float64
0.77
1.19
Topological charge index of order 1 (TCI1)
float64
1.5
24
Topological charge index of order 2 (TCI2)
float64
0.89
12.4
Topological charge index of order 3 (TCI3)
float64
0.25
6.9
Topological charge index of order 4 (TCI4)
float64
0.34
6.51
Topological charge index of order 5 (TCI5)
float64
0.06
4.46
Topological charge index of order 6 (TCI6)
float64
0
3.14
Topological charge index of order 7 (TCI7)
float64
0
3.08
Topological charge index of order 8 (TCI8)
float64
0
2.28
Topological charge index of order 9 (TCI9)
float64
0
1.5
Topological charge index of order 10 (TCI10)
float64
0
1.5
Mean topological charge index of order 1 (MTCI1)
float64
0.1
0.4
Mean topological charge index of order 2 (MTCI2)
float64
0.05
0.12
Mean topological charge index of order 3 (MTCI3)
float64
0.02
0.09
Mean topological charge index of order 4 (MTCI4)
float64
0.02
0.07
Mean topological charge index of order 5 (MTCI5)
float64
0.01
0.05
Mean topological charge index of order 6 (MTCI6)
float64
0
0.05
Mean topological charge index of order 7 (MTCI7)
float64
0
0.02
Mean topological charge index of order 8 (MTCI8)
float64
0
0.03
Mean topological charge index of order 9 (MTCI9)
float64
0
0.02
Mean topological charge index of order 10 (MTCI10)
float64
0
0.02
Global topological charge (GTC)
float64
0.3
0.74
Hyper-distance-path index (HDPI)
int64
285
788k
Reciprocal hyper-distance-path index (RHDPI)
float64
16.7
248
Square reciprocal distance sum (SRDS)
float64
22.1
582
Modified Randic connectivity (MRC)
float64
29.9
291
Balaban centric (BC)
int64
0
249
Lopping centric (LC)
int64
0
2
Kier Hall electronegativity (KHE)
float64
5.5
58.8
Sum of topological distances between N..N (STD(N N))
int64
0
1.06k
Sum of topological distances between N..O (STD(N O))
int64
0
3.39k
Sum of topological distances between N..S (STD(N S))
int64
0
80
Sum of topological distances between N..P (STD(N P))
int64
0
0
Sum of topological distances between N..F (STD(N F))
int64
0
317
Sum of topological distances between N..Cl (STD(N Cl))
int64
0
96
Sum of topological distances between N..Br (STD(N Br))
int64
0
62
Sum of topological distances between N..I (STD(N I))
int64
0
20
Sum of topological distances between O..O (STD(O O))
int64
0
2.32k
Sum of topological distances between O..S (STD(O S))
int64
0
136
Sum of topological distances between O..P (STD(O P))
int64
0
0
Sum of topological distances between O..F (STD(O F))
int64
0
493
Sum of topological distances between O..Cl (STD(O Cl))
int64
0
128
Sum of topological distances between O..Br (STD(O Br))
int64
0
39
Sum of topological distances between O..I (STD(O I))
int64
0
19
Sum of topological distances between S..S (STD(S S))
int64
0
14
Sum of topological distances between S..P (STD(S P))
int64
0
0
Sum of topological distances between S..F (STD(S F))
int64
0
97
Sum of topological distances between S..Cl (STD(S Cl))
int64
0
32
Sum of topological distances between S..Br (STD(S Br))
int64
0
7
Sum of topological distances between S..I (STD(S I))
int64
0
0
Sum of topological distances between P..P (STD(P P))
int64
0
0
Sum of topological distances between P..F (STD(P F))
int64
0
0
Sum of topological distances between P..Cl (STD(P Cl))
int64
0
0
Sum of topological distances between P..Br (STD(P Br))
int64
0
0
Sum of topological distances between P..I (STD(P I))
int64
0
0
Sum of topological distances between F..F (STD(F F))
int64
0
465
Sum of topological distances between F..Cl (STD(F Cl))
int64
0
64
Sum of topological distances between F..Br (STD(F Br))
int64
0
33
Sum of topological distances between F..I (STD(F I))
int64
0
26
Sum of topological distances between Cl..Cl (STD(Cl Cl))
int64
0
4
Sum of topological distances between Cl..Br (STD(Cl Br))
int64
0
28
Sum of topological distances between Cl..I (STD(Cl I))
int64
0
12
Sum of topological distances between Br..Br (STD(Br Br))
int64
0
0
Sum of topological distances between Br..I (STD(Br I))
int64
0
0
Sum of topological distances between I..I (STD(I I))
int64
0
0
Wiener-type index from Z weighted distance matrix - Barysz matrix (WhetZ)
float64
89.5
64.4k
Wiener-type index from electronegativity weighted distance matrix (Whete)
float64
93.2
64.5k
Wiener-type index from mass weighted distance matrix (Whetm)
float64
89.4
64.5k
Wiener-type index from van der waals weighted distance matrix (Whetv)
float64
107
85.3k
Wiener-type index from polarizability weighted distance matrix (Whetp)
float64
111
90.9k
Balaban-type index from Z weighted distance matrix - Barysz matrix (JhetZ)
float64
1.23
5.91
Balaban-type index from electronegativity weighted distance matrix (Jhete)
float64
1.22
5.84
Balaban-type index from mass weighted distance matrix (Jhetm)
float64
1.23
5.91
Balaban-type index from van der waals weighted distance matrix (Jhetv)
float64
0.99
4.61
Balaban-type index from polarizability weighted distance matrix (Jhetp)
float64
0.94
4.39
Topological diameter (TD)
int64
5
41
Topological radius (TR)
int64
3
21
Petitjean 2D shape (PJ2DS)
float64
0.67
1
Balaban distance connectivity index (J)
float64
1.06
5.41
Solvation connectivity index chi-0 (SCIX0)
float64
7.4
71.8
Solvation connectivity index chi-1 (SCIX1)
float64
4.83
45.8
Solvation connectivity index chi-2 (SCIX2)
float64
3.91
42.4
Solvation connectivity index chi-3 (SCIX3)
float64
2.83
32
Solvation connectivity index chi-4 (SCIX4)
float64
2.03
23.8
Solvation connectivity index chi-5 (SCIX5)
float64
1.18
18.5
Connectivity index chi-0 (CIX0)
float64
7.4
71.8
Connectivity chi-1 [Randic connectivity] (CIX1)
float64
4.83
45.8
Connectivity index chi-2 (CIX2)
float64
3.91
42.4
Connectivity index chi-3 (CIX3)
float64
2.83
32
Connectivity index chi-4 (CIX4)
float64
2.03
23.8
Connectivity index chi-5 (CIX5)
float64
1.18
17.9
Average connectivity index chi-0 (ACIX0)
float64
0.68
0.78
Average connectivity index chi-1 (ACIX1)
float64
0.41
0.48
Average connectivity index chi-2 (ACIX2)
float64
0.25
0.34
Average connectivity index chi-3 (ACIX3)
float64
0.15
0.22
Average connectivity index chi-4 (ACIX4)
float64
0.09
0.14
Average connectivity index chi-5 (ACIX5)
float64
0.05
0.11
reciprocal distance Randic-type index (RDR)
float64
2.2
8.3
reciprocal distance square Randic-type index (RDSR)
float64
46
1.25k
1-path Kier alpha-modified shape index (KAMS1)
float64
7.64
87.6
2-path Kier alpha-modified shape index (KAMS2)
float64
3.07
44.8
3-path Kier alpha-modified shape index (KAMS3)
float64
2.84
38.2
Kier flexibility (KF)
float64
2.2
40.5
path/walk 2 - Randic shape index (RSIpw2)
float64
0.54
0.63
path/walk 3 - Randic shape index (RSIpw3)
float64
0.27
0.39
path/walk 4 - Randic shape index (RSIpw4)
float64
0.14
0.23
path/walk 5 - Randic shape index (RSIpw5)
float64
0.08
0.14
E-state topological parameter (ETP)
float64
23.3
269
Ring Count 3 (RNGCNT3)
int64
0
2
Ring Count 4 (RNGCNT4)
int64
0
1
Ring Count 5 (RNGCNT5)
int64
0
3
Ring Count 6 (RNGCNT6)
int64
0
5
Ring Count 7 (RNGCNT7)
int64
0
1
Ring Count 8 (RNGCNT8)
int64
0
1
Ring Count 9 (RNGCNT9)
int64
0
0
Ring Count 10 (RNGCNT10)
int64
0
0
Ring Count 11 (RNGCNT11)
int64
0
0
Ring Count 12 (RNGCNT12)
int64
0
0
Ring Count 13 (RNGCNT13)
int64
0
1
Ring Count 14 (RNGCNT14)
int64
0
1
Ring Count 15 (RNGCNT15)
int64
0
1
Ring Count 16 (RNGCNT16)
int64
0
1
Ring Count 17 (RNGCNT17)
int64
0
0
Ring Count 18 (RNGCNT18)
int64
0
0
Ring Count 19 (RNGCNT19)
int64
0
0
Ring Count 20 (RNGCNT20)
int64
0
0
Atom Count (ATMCNT)
int64
10
97
Bond Count (BNDCNT)
int64
10
101
Atoms in Ring System (ATMRNGCNT)
int64
0
39
Bonds in Ring System (BNDRNGCNT)
int64
0
43
Cyclomatic number (CYCLONUM)
int64
0
7
Number of ring systems (NRS)
int64
-1
5
Normalized number of ring systems (NNRS)
float64
-0.25
1
Ring Fusion degree (RFD)
float64
-5
5
Ring perimeter (RNGPERM)
int64
0
83
Ring bridge count (RNGBDGE)
int64
-41
0
Molecule cyclized degree (MCD)
float64
0
0.95
Ring Fusion density (RFDELTA)
float64
-2.74
0
Ring complexity index (RCI)
float64
-0.06
0.21
Van der Waals surface area (VSA)
float64
163
1.73k
MR1 (MR1)
float64
-3.5
108
MR2 (MR2)
int64
0
0
MR3 (MR3)
int64
0
0
MR4 (MR4)
int64
0
0
MR5 (MR5)
int64
0
0
MR6 (MR6)
int64
0
0
MR7 (MR7)
int64
0
0
MR8 (MR8)
float64
154
1.65k
ALOGP1 (ALOGP1)
float64
0
268
ALOGP2 (ALOGP2)
float64
-5.54
206
ALOGP3 (ALOGP3)
float64
20.1
548
ALOGP4 (ALOGP4)
float64
-3.24
62
ALOGP5 (ALOGP5)
float64
0
119
ALOGP6 (ALOGP6)
float64
0
78.1
ALOGP7 (ALOGP7)
float64
0
76.8
ALOGP8 (ALOGP8)
float64
0
28.7
ALOGP9 (ALOGP9)
float64
-0.82
53.3
ALOGP10 (ALOGP10)
float64
53.8
931
PEOE1 (PEOE1)
float64
-3.8
196
PEOE2 (PEOE2)
float64
0
199
PEOE3 (PEOE3)
float64
0
116
PEOE4 (PEOE4)
float64
-0.3
123
PEOE5 (PEOE5)
float64
-1.24
63.3
PEOE6 (PEOE6)
float64
0
161
PEOE7 (PEOE7)
float64
-3.55
110
PEOE8 (PEOE8)
float64
1.92
865
PEOE9 (PEOE9)
float64
-5.54
379
PEOE10 (PEOE10)
float64
-2.22
122
PEOE11 (PEOE11)
float64
-7.29
29.8
PEOE12 (PEOE12)
float64
-3.81
80.2
PEOE13 (PEOE13)
float64
-7.38
16.7
PEOE14 (PEOE14)
float64
-1.27
61.7
canvasUID
int64
1
1.55k
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C(C)C
BACE_534
1
null
7.638272
583.7619
1.5503
4
3
10
41
0
3
5
125.86
92.417999
156.69009
71.115997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
9
0
0
8
4
0
0
1
4
2
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.0841
0
24.325399
0
0
31.7376
6.8611
0
0
1.3715
10.1215
5.0259
0
0
0
5.4944
0
6.2982
0
0
0
0
0
3.6739
0
4.0598
0
0
18.2736
55.120602
8.9824
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6752
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6947
0
2.7028
0
0
3.9672
1.7153
0
0
1.3715
2.5304
2.5129
0
0
0
5.4944
0
6.2982
0
0
0
0
0
3.6739
0
4.0598
0
0
18.2736
18.373501
8.9824
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6752
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
220
503.02368
262
441.92307
73
29.531199
1.899614
2.054994
0.184018
5,634
6.870732
36.036938
31
2.900355
0.192169
14,429.929
191.14832
229.47754
87.666664
24,331
35,844.848
44.646046
15
25,661
55,452.078
274.82925
191
3,437
215
56.01881
6.901128
5.41138
1,090
504
12.292683
1.84652
24.551256
15.382648
12.276051
9.031645
6.652228
4.233237
0.598811
0.341837
0.188862
0.103812
0.057845
0.030023
4,665.9756
377.27823
5.083023
6,840
1.02551
9
4.888889
3.791667
2.971667
2.201667
1.588707
0.755244
0.640967
0.550633
0.406191
0.2
0.075214
0.051941
0.039622
0.03016
0.022065
0.011443
0.010508
0.008471
0.006249
0.449424
27,648
103.32959
191.14832
131.32404
0
0
21.777779
37
129
20
0
0
0
0
0
88
31
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,615.2979
4,724.9116
4,616
5,972.8613
6,198.8584
1.604535
1.568057
1.604292
1.245326
1.198841
15
8
0.875
1.309633
29.39769
20.494987
19.655142
16.178717
13.854795
10.121598
29.14769
19.673872
18.369184
15.059489
12.662235
9.021991
0.710919
0.437197
0.282603
0.173098
0.110106
0.066338
4.755507
435.72919
32.880268
14.728774
11.112245
11.811855
0.587747
0.3447
0.19029
0.108279
91.972221
0
0
1
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
41
45
25
30
5
0
0
0
60
-30
0.609756
-2.4
0
732.69629
1.780932
0
0
0
0
0
0
730.91541
88.462326
76.928642
123.0796
10.921895
9.30547
4.684363
4.298225
0
0
415.01581
28.122749
17.938335
6.779002
33.175568
0
53.205711
51.392601
261.91217
221.9183
17.478146
0.230159
15.87979
0
24.663788
534
S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C
BACE_535
1
null
7.638272
612.68231
4.6895
3
3
13
43
0
3
4
111.7
116.502
158.17039
75.877998
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
0
0
18
2
0
0
1
6
0
1
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
3
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.247
0
6.864
0
0
60.279598
1.931
0
0
0.9455
10.0804
0
-3.8896
0
0
4.5924
0
5.7235
0
0
0
0
0
2.7443
0
0
0
0
17.3972
50.427799
0
0
0
0
47.2346
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.03
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.247
0
2.288
0
0
3.3489
0.9655
0
0
0.9455
1.6801
0
-3.8896
0
0
4.5924
0
5.7235
0
0
0
0
0
2.7443
0
0
0
0
17.3972
16.809299
0
0
0
0
15.7449
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.03
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
222
651.02368
254
526.76923
66
29.701097
1.842857
1.995158
0.183491
7,194
7.966777
38.201931
28
3.258002
0.214871
36,013.418
192.97479
249.13036
94.666664
30,322
53,612.848
55.995674
14
31,378
97,175.539
334.60464
229
4,541
227
77.592247
6.439652
5.695357
1,347
639
14.860465
2.288805
23.705849
14.253378
10.8472
7.184211
5.098006
2.801324
0.551299
0.309856
0.16688
0.092105
0.05202
0.028585
6,408.6665
375.41168
6.756691
1,296
0.929568
10.5
4.888889
3.625
2.484444
1.715278
1.338776
0.539931
0.588309
0.54625
0.384349
0.228261
0.075214
0.054924
0.036536
0.024159
0.020284
0.008709
0.010321
0.008955
0.006101
0.467363
41,244
102.70589
192.97479
137.21712
0
0
24.777779
18
67
17
0
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BACE_540
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BACE_541
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S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCCC)/C)C(=O)NC([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
BACE_546
1
null
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BACE_547
1
null
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BACE_548
1
null
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O(C)c1c(cc(cc1C)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(cnc1)C#CC)C
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Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1
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BACE_589
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BACE_611
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S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\O)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1
BACE_635
1
null
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635
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)CCc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE_637
1
null
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Clc1cc(cc(F)c1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1
BACE_638
1
null
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