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
pcp
stringlengths
4
297
molt5
dict
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C
BACE_138
0
null
6.21467
404.9534
2.6467
0
1
7
27
1
1
3
94.370003
60.695999
106.0087
49.141998
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
3
0
4
0
0
5
1
0
0
2
5
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
14.7121
0
10.8369
0
0
18.2279
0.5441
0
0
2.4513
12.5672
0
1.9776
0
0
0
0
5.9112
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.9585
20.187099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8105
0
0
0
0
7.9451
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.904
0
2.7092
0
0
3.6456
0.5441
0
0
1.2257
2.5134
0
1.9776
0
0
0
0
5.9112
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.9585
20.187099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8105
0
0
0
0
7.9451
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
142
306.04938
165
308.11111
41
18.492958
1.810056
1.983622
0.23254
1,830
5.213675
25.470007
20
2.607696
0.222751
952.19324
103.08121
132.05713
57.333332
7,707
10,978.556
20.90535
10
7,738
15,282.259
135.55556
95
1,095
106
27.755432
4.86361
2.766813
569
271
10.037037
1.300412
15.895238
9.240938
7.754474
4.811928
3.461355
2.244247
0.588713
0.318653
0.18463
0.092537
0.052445
0.028053
1,539.3715
95.546425
4.155934
175
0.955959
7.5
3.333333
2.319444
1.928889
1.371667
0.929841
0.505208
0.363308
0.192199
0.128556
0.258621
0.079365
0.056572
0.047046
0.032659
0.022139
0.014435
0.012528
0.007688
0.009889
0.531052
7,028
61.753803
103.08121
86.840225
0
0
13.861111
2
16
12
0
0
12
0
0
2
12
0
0
18
0
0
0
0
0
11
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,514.3789
1,537.3347
1,514.2094
1,855.1196
1,928.5723
2.010816
1.985824
2.010891
1.634843
1.568947
13
7
0.857143
1.668113
20.457638
13.5755
13.263639
10.005338
8.0984
6.727923
19.604084
12.786825
12.389939
9.168234
7.411483
5.461437
0.726077
0.440925
0.294999
0.176312
0.112295
0.072819
3.689742
231.79292
22.636854
9.841921
9.537042
8.251486
0.588051
0.326065
0.179255
0.109999
61.194443
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
29
15
17
3
1
0.333333
3
33
-16
0.555556
-2.133333
0.066667
479.98553
45.483215
0
0
0
0
0
0
434.50232
74.3965
18.687643
74.82386
29.859243
7.938765
1.91697
0
0
0
272.36255
43.075066
0
12.023616
15.935058
0
41.662163
56.764778
212.96925
73.387802
10.035862
-5.251353
0
7.05139
12.331894
138
None
{ "generated_text": "The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-cyclohexyl-L-proline; major species at pH 7.3. It is a tautomer of a L-cyclohexyl-L-proline." }
s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N
BACE_139
0
null
6.200659
414.50281
1.2986
4
0
4
30
1
1
5
116.13
60.585999
115.8388
57.080002
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
11
0
0
0
1
8
0
1
0
1
0
0
0
0
0
0
0
3
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.6837
0
0
0
0
38.768501
0
0
0
2.3207
18.017099
0
0.9543
0
9.9631
0
0
0
0
0
0
0
17.471399
0
0
0
0
0
0
0
7.7315
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.7923
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.8418
0
0
0
0
3.5244
0
0
0
2.3207
2.2521
0
0.9543
0
9.9631
0
0
0
0
0
0
0
5.8238
0
0
0
0
0
0
0
7.7315
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.7923
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
168
397.44446
207
435.33334
54
23.057306
2.033898
2.156695
0.208255
2,224
5.112644
27.422222
27
2.651307
0.195145
95.236549
127.10095
149.27208
63.5
9,902
15,697.667
26.200001
11
10,530
26,122
148.26666
95
1,598
128
19.765989
2.420231
1.885653
647
293
9.766666
1.315556
16.58634
9.50939
7.135749
5.3645
3.759845
2.460835
0.552878
0.279688
0.142715
0.073486
0.038761
0.019225
1,651.4584
179.53883
2.969337
5,184
0.839064
6.5
4.222222
2.923611
1.838333
1.501111
0.970794
0.619827
0.376464
0.221265
0.098867
0.191176
0.084444
0.054141
0.033424
0.026335
0.019035
0.013774
0.009907
0.008195
0.007062
0.440432
8,318
75.052841
127.10095
94.955818
0
0
14.694445
60
44
25
0
0
0
0
0
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,668.6666
1,712.5599
1,668.7834
1,943.724
1,975.9382
1.866056
1.818279
1.865952
1.63605
1.618161
13
7
0.857143
1.411177
21.07052
15.021607
13.974527
12.672841
10.651738
8.783077
20.716969
14.613358
13.288301
11.919962
9.913401
7.30378
0.690566
0.429805
0.265766
0.163287
0.1022
0.061896
3.955803
299.39682
22.300041
9.395697
7.5202
6.984148
0.585617
0.361417
0.209661
0.126924
63.083332
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
34
26
27
5
4
0.8
1.25
50
-23
0.866667
-1.769231
0.153846
440.25037
5.244615
0
0
0
0
0
0
435.00577
40.811985
62.533512
103.85362
31.595757
9.205164
18.328981
6.14439
0
0
167.77696
9.751966
0
46.422962
0
15.935058
25.739992
54.877003
74.658592
149.34592
45.542618
4.699446
0
0.944924
12.331894
139
None
{ "generated_text": "The molecule is an organic cation that is acridine half-mustard in which both of the secondary amino groups have been protonated. It is a conjugate acid of an acridine half-mustard." }
Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1
BACE_140
0
null
6.154902
487.95749
3.6294
3
0
8
35
0
0
4
111.94
79.947998
131.1274
65.358002
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
0
0
1
0
0
1
0
0
0
0
0
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
1
0
0
14
0
0
0
3
8
0
0
0
1
0
0
1
0
0
0
0
0
0
0
1
0
0
0
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4694
0
1.6143
0
0
47.0676
0
0
0
4.3069
14.9827
0
0
0
9.3445
0
0
4.8941
0
0
0
0
0
0
0
3.5122
0
0
0
30.319099
7.9235
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0309
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4694
0
1.6143
0
0
3.362
0
0
0
1.4356
1.8728
0
0
0
9.3445
0
0
4.8941
0
0
0
0
0
0
0
3.5122
0
0
0
15.1596
7.9235
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0309
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
182
474.60495
212
497.11111
54
24.96685
1.891892
2.040793
0.200133
4,150
6.97479
32.42049
24
3.095185
0.234958
2,623.5403
145.0005
190.55853
75.333336
17,627
29,386.445
44.318367
12
18,217
50,178.109
237.14285
165
2,525
193
35.187866
5.509335
2.023412
1,009
475
13.571428
2.179592
18.994635
10.830592
7.880327
5.362578
3.576658
2.049311
0.542704
0.285016
0.148685
0.078861
0.042078
0.021127
3,252.5334
232.33205
4.885572
1,080
0.855047
7.5
4
2.472222
1.796667
1.337778
0.943583
0.70231
0.52129
0.278758
0.237939
0.197368
0.075472
0.045782
0.033272
0.025241
0.018872
0.013771
0.011584
0.007148
0.008498
0.428509
21,619
81.883293
145.0005
107.5451
0
0
18.416666
19
111
0
0
0
29
0
0
30
0
0
0
33
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,075.6428
3,093.3452
3,075.8433
4,180.8398
4,427.9409
1.77578
1.76764
1.77561
1.316972
1.244867
17
9
0.888889
1.315606
25.449018
17.101246
15.877054
12.565508
10.281793
7.097117
24.949018
16.812571
15.506263
12.207094
9.9728
6.543802
0.712829
0.442436
0.292571
0.179516
0.117327
0.071128
4.502265
326.88931
28.463577
13.496382
12.239414
10.975866
0.582653
0.327574
0.175889
0.096091
83.944443
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
35
38
23
23
4
4
1
1
42
-19
0.657143
-1.652174
0.173913
548.35345
10.525093
0
0
0
0
0
0
537.82837
46.096462
120.11996
104.28157
9.499695
5.969287
12.047346
8.59645
0
0
241.74268
9.198779
35.876671
23.378139
6.521303
0
69.80706
89.196991
43.401394
193.19
30.107586
5.653355
7.98017
0
34.041992
140
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979. A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has a role as a melanin-concentrating hormone receptor antagonist. It is a conjugate acid of an AZD1979." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C
BACE_141
0
null
6.124939
396.87
2.9699
4
1
5
28
1
1
4
81.989998
60.362999
105.4941
49.702999
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
0
0
0
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
2
0
0
8
1
0
0
2
5
0
1
0
0
0
0
1
0
0
0
0
2
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10.0698
0
5.2868
0
0
29.244699
1.1777
0
0
2.8976
11.3436
0
2.0326
0
0
0
0
6.2275
0
0
0
0
10.4789
0
0
0
0
0
0
13.2408
0
5.8559
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.9429
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.0349
0
2.6434
0
0
3.6556
1.1777
0
0
1.4488
2.2687
0
2.0326
0
0
0
0
6.2275
0
0
0
0
5.2395
0
0
0
0
0
0
13.2408
0
5.8559
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.9429
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
152
373.60495
177
400.11111
42
20.572401
1.942197
2.084916
0.220474
1,959
5.18254
26.157619
23
2.520244
0.211202
221.01131
110.31443
137.83768
60.333332
8,573
13,633.333
22.005102
10
8,974
21,928
139.92857
96
1,230
96
23.88796
4.473183
2.357429
572
264
9.428572
1.183674
15.699254
9.145601
7.667259
4.768404
3.503264
2.138477
0.560688
0.295019
0.170384
0.08515
0.04799
0.024866
1,570.0333
138.80244
3.531286
1,050
0.885058
7.5
2.888889
2.159722
1.93
1.076389
0.816463
0.614619
0.4863
0.214684
0.122949
0.241935
0.064198
0.051422
0.047073
0.025032
0.01701
0.013658
0.012158
0.008257
0.010246
0.480743
7,353
65.840019
110.31443
86.675224
0
0
14.416667
20
30
0
0
0
30
0
0
2
0
0
0
21
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,547.7734
1,561.287
1,547.6614
1,986.8805
2,099.6003
1.841275
1.82939
1.84126
1.430907
1.352878
12
6
1
1.467897
20.225405
13.682455
13.496772
10.169022
8.453395
6.324926
19.725405
13.39378
13.088524
9.906833
8.218687
5.713555
0.704479
0.432057
0.290856
0.176908
0.112585
0.070538
3.864497
252.7659
21.678993
9.300359
9.88455
7.200801
0.591879
0.322707
0.178915
0.109617
62.861111
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
31
21
22
4
3
0.75
1.333333
41
-19
0.75
-1.809524
0.142857
444.21179
16.050026
0
0
0
0
0
0
428.16177
34.504681
70.167625
76.001106
10.805411
7.650058
1.91697
0
0
0
243.16592
20.247179
17.938335
12.023616
0
11.871808
69.80706
42.526878
136.58713
99.412239
10.035862
-5.251353
0
16.681131
12.331894
141
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of (R)-nefopam. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-nefopam. It is an enantiomer of a (S)-nefopam(1+)." }
Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N
BACE_144
0
null
5.995678
432.30319
3.029
3
1
6
29
0
0
3
101.51
72.224998
110.3299
51.939999
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
1
0
0
1
0
0
1
0
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
8
0
0
0
3
4
2
0
0
1
0
0
2
0
0
0
1
0
0
0
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
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.2233
0
3.0176
0
0
26.0623
0
0
0
2.7395
5.1592
4.1271
0
0
9.1748
0
0
8.6131
0
0
0
6.1257
0
0
0
3.2663
0
0
0
29.118799
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.0171
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.2233
0
1.5088
0
0
3.2578
0
0
0
0.9132
1.2898
2.0636
0
0
9.1748
0
0
4.3066
0
0
0
6.1257
0
0
0
3.2663
0
0
0
14.5594
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.5085
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
148
389.20987
170
393.22223
42
19.997036
1.831579
1.992824
0.223623
2,705
6.662561
28.212637
19
3.112147
0.274854
3,578.9954
107.15066
151.13478
63.166668
11,485
18,757.777
29.574316
10
11,798
31,077.975
186.55173
139
1,379
117
33.289074
5.256226
1.954006
817
386
13.310345
2.023781
15.577219
8.723922
6.367751
4.096564
2.694837
1.565697
0.537146
0.281417
0.148087
0.077294
0.041459
0.022367
2,329.7585
134.95685
6.617682
174
0.844251
7
3.111111
2.416667
1.781667
0.736389
0.651429
0.380244
0.253472
0.2025
0.122543
0.225806
0.072351
0.05754
0.044542
0.02104
0.023265
0.013112
0.010561
0.008437
0.005328
0.476655
13,805
63.673237
107.15066
92.616211
0
0
15.583333
52
66
0
0
0
64
0
0
12
0
0
0
28
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
2,035.1456
2,062.8582
2,034.8472
2,817.2891
3,012.5242
1.792781
1.773468
1.792892
1.298035
1.212714
17
9
0.888889
1.356763
21.965891
14.406758
13.631903
10.338654
8.852269
6.272784
20.965891
13.829408
12.890321
9.674799
8.006208
5.405226
0.722962
0.44611
0.299775
0.182543
0.123172
0.083157
4.091734
237.32265
24.552155
11.681199
11.371198
9.889607
0.581938
0.323662
0.18094
0.100813
72.222221
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
31
15
17
3
1
0.333333
3
33
-16
0.517241
-2.133333
0.066667
464.04807
0
0
0
0
0
0
0
464.04807
48.269005
60.059982
102.74261
10.921895
14.008485
8.518303
4.298225
0
0
215.22955
-0.300915
58.436535
13.042606
0
0
79.554146
38.922573
58.113132
150.79799
40.143448
9.378205
15.96034
0
0
144
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-2-indol-1-ylacetamide
{ "generated_text": "The molecule is a member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-dimethylpyrrole. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. It is a pyrrolecarboxamide, a member of oxindoles, an organochlorine compound, a nitrile and an olefinic compound. It derives from a 3-methyleneoxindole." }
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(C1)C(=O)c1ccccc1
BACE_145
0
null
5.939302
621.73712
3.799
4
3
12
45
3
3
4
106.56
112.169
168.1162
76.471001
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11
3
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0
0
0
0
0
0
0
0
0
13.9915
0
21.2027
0
0
36.892101
3.3333
0
0
3.9612
11.0923
0
0
0
0
5.0106
0
5.9518
0
0
0
0
0
8.2824
0
0
0
0
18.387199
54.586899
0
0
0
0
35.811798
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0
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0
0
0
0
0
0
0
0
0
4.6638
0
2.6503
0
0
3.3538
1.1111
0
0
1.3204
1.5846
0
0
0
0
5.0106
0
5.9518
0
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0
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4.1412
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0
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18.387199
18.195601
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17.905899
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0
228
627
264
576
72
31.035275
1.836735
1.993063
0.179503
7,658
7.735354
39.174797
27
3.222098
0.197234
151,497.06
209.61317
261.4176
99
31,970
52,516
58.112591
15
32,744
87,358
340.35556
225
5,191
255
74.976601
6.70229
2.511886
1,373
656
14.577778
2.031605
26.139423
15.616632
11.737708
8.013711
5.9249
3.348594
0.580876
0.325347
0.177844
0.095401
0.055373
0.030442
6,711.3335
376.22021
5.712488
1,296
0.97604
10
4.888889
4.0625
2.56
1.770833
1.320816
0.996528
0.822373
0.54375
0.533211
0.208333
0.074074
0.056424
0.034595
0.022998
0.016934
0.012614
0.01041
0.007348
0.007617
0.443729
41,956
109.31943
209.61317
135.57539
0
0
25.5
39
96
0
0
70
0
0
0
48
0
0
76
0
0
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4
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0
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0
6,580.1191
6,587.981
6,578.0532
8,203.5342
8,662.5244
1.680605
1.678708
1.680937
1.357687
1.288669
19
10
0.9
1.450742
32.509495
21.586958
19.324318
15.592744
12.983101
8.489714
32.509495
21.586958
19.324318
15.592744
12.983101
8.489714
0.722433
0.449728
0.292793
0.185628
0.121337
0.077179
5.062703
464.54776
37.696796
18.591265
14.897297
15.574025
0.574392
0.335262
0.184694
0.100724
112.16666
0
0
0
4
0
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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
803.4267
1.780932
0
0
0
0
0
0
801.64575
88.162811
111.01847
119.77737
0
12.365154
11.360349
0
0
35.550434
425.19211
18.41943
53.815006
43.739349
0
0
46.35144
88.436226
291.55399
182.20261
22.982132
0
31.262718
0
24.663788
145
1-N-[(1S,2S)-1-[(2R)-4-benzoylpiperazin-1-ium-2-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of amorolfine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It is a conjugate acid of an amorolfine." }
S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1
BACE_147
0
null
5.853872
572.66809
2.6547
4
3
15
40
1
2
3
146.82001
103.086
148.0045
69.363998
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
1
0
0
0
1
0
0
0
0
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0
1
1
0
0
0
1
0
0
0
0
0
0
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1
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1
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7
0
0
12
1
0
0
2
6
0
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1
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2
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0
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4
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0
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0
0
0
0
0
0
0
0
0
0
4.2051
0
17.299601
0
0
37.528801
1.0144
0
0
1.8668
8.4748
0
0
7.9049
0
0
0
10.7095
0
0
0
0
0
0
0
0
0
0
0
65.483498
15.9299
0
0
0
16.3603
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0
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0
0
0
0
4.2051
0
2.4714
0
0
3.1274
1.0144
0
0
0.9334
1.4125
0
0
7.9049
0
0
0
5.3547
0
0
0
0
0
0
0
0
0
0
0
16.370899
7.9649
0
0
0
16.3603
0
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0
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0
0
0
0
0
196
575.02368
218
456.07693
55
27.21619
1.839081
1.974677
0.191684
6,180
7.923077
36.421345
21
3.354348
0.229519
9,883.1396
167.94789
228.25079
87.666664
25,446
42,446.539
60.299999
11
25,688
70,779.539
309
210
3,960
286
67.482414
6.101807
5.869135
1,264
612
15.3
2.265
22.696968
13.589642
9.838497
6.302976
4.193728
2.234996
0.567424
0.323563
0.175687
0.098484
0.053085
0.027937
5,522.3335
234.02875
5.012272
216
0.970689
9.5
3.555556
2.625
2.146667
1.493056
1.016327
0.696181
0.640464
0.368125
0.37588
0.22619
0.063492
0.047727
0.03903
0.026194
0.017523
0.012003
0.011236
0.006347
0.007092
0.449743
35,140
90.351891
167.94789
129.32423
0
0
23.277779
28
146
28
0
40
0
0
0
82
22
0
70
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12
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0
0
0
4,683.6235
4,957.729
4,683.2925
7,179.7715
7,384.0928
2.058926
1.937913
2.058891
1.333815
1.300142
20
10
1
1.546176
29.209608
20.000553
18.657598
13.46911
11.116595
7.350164
28.959608
19.146999
17.371368
12.62785
10.108059
6.545814
0.72399
0.455881
0.310203
0.19731
0.12795
0.081823
4.958147
365.28394
34.925987
18.295786
18.000225
15.974959
0.569286
0.303151
0.154241
0.086091
102.63889
0
0
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3
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40
42
18
18
3
3
1
1
33
-15
0.45
-1.666667
0.166667
698.59204
7.06141
0
0
0
0
0
0
691.53064
66.767616
103.59071
142.41115
18.206924
7.650058
15.810551
0
0
17.775217
326.37982
16.813375
42.655674
33.009178
33.795429
0
60.059982
63.266308
138.25075
217.37453
40.068768
0
16.30238
0
36.995682
147
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of N(1),N(8)-bis(sulfooxy)-N-[(1-fluoroethyl)sulfonyl]-N-[(1-fluoroethyl)sulfonyl]-L-homocysteine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N(1),N(8)-bis(sulfooxy)-N-[(1-fluoroethyl)sulfonyl]-N-[(1-fluoroethyl)sulfonyl]-L-homocysteine." }
O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N
BACE_148
0
null
5.815309
323.43201
3.2568
2
0
2
24
4
5
5
58.689999
48.5
92.507004
40.014
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
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1
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1
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1
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0
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6
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5
3
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2
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1
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0
0
4.0858
0
20.5296
0
0
19.2875
8.0838
0
0
3.3084
2.6529
0
2.2557
0
9.9466
0
0
0
0
0
0
7.4532
0
3.3588
0
0
0
0
0
17.749399
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0
4.0858
0
3.4216
0
0
3.8575
2.6946
0
0
1.6542
2.6529
0
1.1278
0
9.9466
0
0
0
0
0
0
7.4532
0
3.3588
0
0
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17.749399
0
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0
0
0
0
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0
0
146
272
187
307
49
18.780642
2.028169
2.186991
0.230752
1,067
3.865942
21.964235
28
2.099484
0.181141
52.507141
97.603569
107.27863
50.5
4,961
6,889
13.166667
11
5,311
10,010
88.916664
57
766
66
21.515614
6.485095
2.052477
347
153
6.375
0.90625
14.241468
9.230019
8.608493
7.237351
6.614144
4.171105
0.593395
0.329644
0.1913
0.104889
0.064845
0.033911
755
101.08965
1.929396
3,840
0.988931
7
4
3.666667
1.620556
1.108333
0.850794
0.305556
0
0
0
0.25
0.088889
0.07483
0.033762
0.022619
0.022994
0.017974
0
0
0
0.511068
3,033
61.685715
97.603569
71.1045
0
0
11.25
6
9
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
946.33929
946.79761
946.41327
1,059.1129
1,089.2369
1.773217
1.772404
1.773087
1.602103
1.563359
8
4
1
1.588542
16.526733
11.539261
11.402386
10.517804
9.563667
6.645117
16.526733
11.539261
11.402386
10.517804
9.563667
6.445133
0.688614
0.412116
0.253386
0.152432
0.093761
0.05462
3.359965
237.58789
16.193878
5.497284
4.233236
3.709264
0.610218
0.384456
0.230655
0.137498
48.5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
28
21
25
5
1
0.2
5
49
-24
0.875
-2.285714
0.047619
396.67465
0
0
0
0
0
0
0
396.67465
48.093208
29.815197
45.990231
0
12.353073
0
0
0
0
260.42294
0
30.791382
9.706819
0.447259
0
42.899986
25.121426
202.28833
53.810783
20.071724
3.556777
7.98017
0
0
148
(5S)-5-(1-adamantyl)-2-amino-3-methyl-5-phenylimidazol-4-one
{ "generated_text": "The molecule is a spirocyclic tetrapyrrole that consists of 1,3,5,7,8-hexahydro-2H-pyrrolo[3,2,1-ij]quinoline having a cyclopropyl(methyl)nitrilo group attached at position 4 and a methyl group attached to the nitrogen. It is an antifungal drug used for the topical treatment of onychomycosis (a nail infection caused mainly by dermatophytes). It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a spiro compound and a member of pyrroles." }
S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
BACE_150
0
null
5.744728
572.77899
3.5461
4
4
15
40
3
4
3
137.56
94.084
156.0986
69.800003
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
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
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2
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11
0
0
9
4
0
0
2
3
0
0
0
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1
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2
0
0
0
0
0
0
0
0
0
0
1
4
0
0
0
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0
0
0
0
0
0
0
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0
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0
0
0
1
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0
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0
0
0
0
0
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0
0
0
0
0
0
0
9.6702
0
32.851601
0
0
33.376301
6.4023
0
0
3.1598
6.3701
0
0
0
0
5.0995
0
12.4865
0
0
0
0
0
0
0
0
0
0
18.087
71.529999
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6078
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
4.8351
0
2.9865
0
0
3.7085
1.6006
0
0
1.5799
2.1234
0
0
0
0
5.0995
0
6.2432
0
0
0
0
0
0
0
0
0
0
18.087
17.8825
0
0
0
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0
0
0
0
-2.6078
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
196
453.02368
221
364.76923
58
27.21619
1.839081
1.974677
0.191684
6,119
7.844872
36.336086
21
3.364106
0.228153
11,280.821
169.37184
228.02739
85.166664
25,309
36,784.539
54.244999
11
25,676
53,820.152
305.95001
205
4,038
256
60.011028
6.278004
5.263838
1,299
628
15.7
2.3
24.148392
15.291346
11.766439
8.305823
5.605077
3.202832
0.60371
0.36408
0.210115
0.123968
0.072793
0.040542
5,628.8335
238.54207
6.611137
216
1.092239
8.5
4.666667
2.375
2.102222
1.659722
0.77551
0.673611
0.674225
0.4525
0.318131
0.202381
0.083333
0.040948
0.038222
0.027209
0.012508
0.012029
0.011829
0.007802
0.006002
0.436261
34,729
91.123039
169.37184
127.35807
0
0
22.027779
14
99
26
0
0
0
0
0
78
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,096.9985
5,356.8232
5,097.6011
6,569.7188
6,736.0195
1.84472
1.761266
1.844495
1.434105
1.396023
21
11
0.909091
1.542626
29.209608
20.011824
18.354456
14.4623
10.671669
7.270433
28.959608
19.190708
17.03104
13.368063
9.797694
6.44909
0.72399
0.456922
0.304126
0.199523
0.127243
0.081634
4.900569
367.91046
34.984154
18.340942
16.242056
16.041058
0.570744
0.321185
0.155997
0.088147
93.638885
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
40
42
18
18
3
3
1
1
33
-15
0.45
-1.666667
0.166667
771.24017
1.780932
0
0
0
0
0
0
769.45923
87.666359
91.642281
138.26758
0
5.003803
1.16258
0
0
0
447.49756
18.41943
42.655674
40.574432
0
0
84.032516
56.20438
310.37595
133.8788
36.25526
0.319971
15.87979
7.98017
24.663788
150
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[(3-pentylsulfonylbenzoyl)amino]-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1
BACE_151
0
null
5.619789
462.60049
1.6393
2
0
5
32
3
4
4
62.669998
74.167999
122.3563
55.917999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
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
8
2
0
0
0
4
0
1
0
0
0
0
0
0
0
1
0
0
2
0
0
0
0
0
2
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18.6999
0
14.9476
0
0
29.145901
4.2055
0
0
0
8.2651
0
1.2141
0
0
0
0
0
0
0
4
0
0
7.1248
0
0
0
0
0
34.954399
9.1389
0
0
0
17.6738
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
-2.8889
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
4.675
0
2.9895
0
0
3.6432
2.1028
0
0
0
2.0663
0
1.2141
0
0
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0
0
0
0
4
0
0
3.5624
0
0
0
0
0
17.4772
9.1389
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17.6738
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
176
417.02368
211
339.38461
56
22.364161
1.828571
2.011499
0.211458
2,980
6.008065
29.589031
27
2.91341
0.221132
3,595.3389
133.93365
166.54547
68.666664
12,741
19,583.309
32.890625
13
13,124
30,776.154
186.25
133
1,704
146
42.796234
6.302513
5.528206
806
377
11.78125
1.822266
19.513279
11.742298
10.176298
7.334466
5.713426
3.837912
0.60979
0.335494
0.192006
0.104778
0.060141
0.03489
2,254.6001
175.48935
4.282706
1,080
1.006483
10
4.444445
4.361111
2.588889
1.590556
1.161723
0.497414
0.494095
0.220633
0.254978
0.285714
0.083857
0.077877
0.04623
0.028919
0.023234
0.01463
0.01647
0.007117
0.009807
0.584049
13,520
77.745529
133.93365
102.85963
0
0
17.277779
11
44
7
0
18
0
0
0
24
12
0
25
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,403.1235
2,476.1348
2,402.5359
3,407.1165
3,571.5684
1.748342
1.694976
1.748562
1.249007
1.193863
15
8
0.875
1.423914
23.345648
15.892503
16.355095
13.128804
11.299265
8.219456
23.095648
15.103827
15.04251
11.770988
10.161681
6.91272
0.721739
0.431538
0.283821
0.168157
0.106965
0.065835
4.072522
307.15607
25.531593
10.201632
8.564182
8.139497
0.601323
0.342708
0.190909
0.110008
73.722221
0
0
1
3
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
574.90509
-3.499548
0
0
0
0
0
0
578.40466
68.337051
65.761696
46.127323
9.751966
2.646255
15.429726
0
0
17.775217
349.07587
6.252418
0
17.775217
33.433266
-0.619862
25.739992
73.817162
232.2424
159.70303
11.856507
0
2.37307
0
12.331894
151
(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-8-[(3-propan-2-yloxyphenyl)methyl]-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decane 2,2-dioxide
{ "generated_text": "The molecule is a sulfonium compound that is the S-methyl derivative of abacavir. It is an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as an antiviral drug and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a sulfonium compound, an organic cation and an ammonium ion derivative. It derives from an abacavir." }
Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1
BACE_152
0
null
5.552842
492.60818
3.0847
3
1
6
36
2
2
5
78.239998
80.918999
136.1106
60.466
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
0
0
1
1
0
1
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
10
0
0
8
1
0
0
3
4
0
1
0
0
0
0
2
0
0
1
1
0
1
0
0
0
0
0
2
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6207
0
32.247799
0
0
28.909201
2.2931
0
0
4.7531
8.0446
0
1.0897
0
0
0
0
11.795
0
0
4
6.9054
0
3.6859
0
0
0
0
0
31.8517
0
0
0
0
17.8486
0
0
0
0
0
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0
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0
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0
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0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6207
0
3.2248
0
0
3.6137
2.2931
0
0
1.5844
2.0112
0
1.0897
0
0
0
0
5.8975
0
0
4
6.9054
0
3.6859
0
0
0
0
0
15.9258
0
0
0
0
17.8486
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
194
469
230
472
59
26.928509
1.990784
2.1128
0.192705
4,249
6.744444
32.893806
28
3.09761
0.219808
392.98093
155.53548
195.7433
78
18,496
29,125
45.506172
12
19,577
47,958
236.05556
157
2,846
212
39.519039
6.23164
2.018601
1,049
481
13.361111
1.972222
20.856108
13.084491
10.374008
7.792667
5.870535
3.447189
0.579336
0.327112
0.182
0.102535
0.057554
0.029213
3,171.3667
290.22757
4.2549
6,480
0.981337
8.5
3.777778
3.263889
2.393889
1.298889
1.129977
0.596372
0.440429
0.304383
0.21518
0.2125
0.066277
0.05532
0.040574
0.021293
0.019482
0.012171
0.009787
0.006918
0.005663
0.444323
21,301
87.62487
155.53548
108.88846
0
0
19
59
74
0
0
39
0
0
0
14
0
0
22
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,606.25
3,611.4548
3,605.7332
4,710.5474
5,020.667
1.434339
1.432319
1.43442
1.101648
1.034857
17
9
0.888889
1.225891
25.122746
17.425491
16.13583
13.047487
11.327395
7.916832
25.122746
17.425491
16.13583
13.047487
11.327395
7.716847
0.697854
0.435637
0.283085
0.171677
0.111053
0.068291
4.584029
357.87857
27.505886
12.414763
10.923336
9.485529
0.582771
0.330903
0.189077
0.110351
80.916664
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
40
28
29
5
4
0.8
1.25
54
-25
0.777778
-1.785714
0.142857
621.83612
-3.499548
0
0
0
0
0
0
625.33563
63.892059
69.882591
83.600555
0
12.542634
15.048901
0
0
17.775217
359.09415
-3.499548
42.655674
24.29652
9.89638
0
39.088078
51.79871
228.77336
159.22826
39.26833
0
7.98017
0
22.350172
152
N-[4-[[4-cyclohexylimino-1-(3-fluorophenyl)-2-oxo-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]phenyl]acetamide
{ "generated_text": "The molecule is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of alogliptin. It is a conjugate acid of an alogliptin." }
Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N
BACE_155
0
null
5.49485
386.37701
3.0414
3
2
7
28
1
1
3
116.3
74.668999
102.8166
46.563999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
0
0
1
0
0
0
1
0
0
0
1
0
0
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
2
0
1
0
0
7
1
0
0
0
8
0
0
0
1
0
0
0
1
0
0
0
1
0
0
0
0
0
0
1
2
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
6.8232
0
1.934
0
0
21.3325
0.923
0
0
0
11.5207
0
0
0
8.8756
0
0
0
4.6405
0
0
0
6.0207
0
0
0
0
0
0
13.381
14.9198
0
0
18.0522
17.382
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
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0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4116
0
1.934
0
0
3.0475
0.923
0
0
0
1.4401
0
0
0
8.8756
0
0
0
4.6405
0
0
0
6.0207
0
0
0
0
0
0
13.381
7.4599
0
0
18.0522
17.382
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
144
474
169
444
44
19.303888
1.826087
1.992569
0.227603
1,978
5.232804
26.140713
19
2.659535
0.213172
946.18024
108.76328
138.05374
63.5
8,263
15,911
23.520409
10
8,243
30,108
141.28572
93
1,352
110
42.452282
6.294012
2.474674
541
261
9.321428
1.344388
15.308644
8.380941
6.114538
4.451568
2.951478
1.842048
0.546737
0.279365
0.145584
0.080938
0.045407
0.023616
1,632.4
97.823929
3.409857
180
0.838094
6.5
3.777778
1.847222
1.711667
1.236389
0.804172
0.741355
0.489812
0.326574
0.094888
0.216667
0.089947
0.041982
0.040754
0.028753
0.01711
0.015774
0.01289
0.013063
0.007299
0.47694
7,482
64.265541
108.76328
86.680023
0
0
16.75
30
116
0
0
30
0
0
0
45
0
0
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
1,554.3452
1,555.7738
1,553.6447
1,997.6597
2,116.1184
2.168698
2.167094
2.169418
1.776964
1.697213
12
6
1
1.725904
20.258783
13.422254
12.042162
10.080786
7.578502
5.590545
20.258783
13.422254
12.042162
10.080786
7.578502
5.204463
0.723528
0.447408
0.286718
0.183287
0.116592
0.071294
3.756672
243.8777
22.622473
10.306582
8.692664
8.327156
0.581675
0.347751
0.179157
0.100083
74.666664
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
30
17
17
3
3
1
1
31
-14
0.607143
-1.647059
0.176471
449.30579
0
0
0
0
0
0
0
449.30579
29.953369
64.333031
56.084641
30.425825
14.660669
20.494913
4.988153
0
17.775217
210.58997
25.27706
12.853045
27.216984
0
47.400043
8.579997
52.356823
67.204422
153.51193
29.821276
25.084196
0
0
0
155
5-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine
{ "generated_text": "The molecule is an amino-acid betaine that is L-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a N-acyl-L-alpha-amino acid, an amino-acid betaine and a L-tyrosine derivative. It is a conjugate base of a L-tyrosinium." }
O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C
BACE_156
0
null
5.431799
501.7012
3.7512
4
4
13
36
5
5
2
107.53
82.583
142.8271
60.077
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
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
9
0
0
5
5
0
0
3
1
0
1
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24.404699
0
28.285101
0
0
20.175501
9.2319
0
0
5.8408
3.0224
0
1.6771
0
0
0
0
19.347799
0
0
0
0
0
0
0
0
0
0
18.424999
54.876999
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8809
0
3.1428
0
0
4.0351
1.8464
0
0
1.9469
3.0224
0
1.6771
0
0
0
0
6.4493
0
0
0
0
0
0
0
0
0
0
18.424999
18.292299
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
174
392
195
359
52
23.057306
1.73494
1.897393
0.208255
4,422
7.019048
33.063683
18
3.197877
0.225576
72,480.82
147.13048
197.32092
77.5
17,707
26,347
43.185184
11
17,281
37,987
245.66667
164
2,940
218
46.853928
6.403102
2.183991
979
488
13.555555
2.030864
22.809422
13.61859
11.116809
7.526566
5.28716
3.063582
0.633595
0.36807
0.222336
0.129768
0.077752
0.0444
4,105.6665
97.708488
5.562578
36
1.10421
9
4.444445
2.5625
2.031111
1.486111
0.838367
0.833333
0.530864
0.386875
0.346903
0.243243
0.088889
0.049279
0.038323
0.02702
0.015243
0.015723
0.010016
0.007895
0.007884
0.495632
22,407
80.727028
147.13048
105.72615
0
0
20.25
24
77
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
4,085.0535
4,088.1555
4,085.5591
4,856.7017
5,062.02
2.167611
2.165973
2.167347
1.830845
1.758303
18
9
1
2.009756
26.716969
17.028913
15.586301
11.377119
8.766907
5.496882
26.716969
17.028913
15.586301
11.377119
8.766907
5.496882
0.742138
0.460241
0.311726
0.196157
0.128925
0.079665
4.427432
316.36154
32.213295
16.184
14.107988
14.481666
0.573909
0.314283
0.156698
0.083191
82.583336
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
37
12
12
2
2
1
1
22
-10
0.333333
-1.666667
0.166667
753.32507
0
0
0
0
0
0
0
753.32507
110.14666
54.287132
116.05143
0
2.646255
0
0
0
0
470.19357
16.638498
74.152016
0
0
0
72.410156
48.261837
413.87698
65.749138
30.107586
7.98017
24.148668
0
0
156
(1R,3S)-3-(2-acetamidopropan-2-yl)-N-[(2S,3S,5R)-6-(butylamino)-3-hydroxy-5-methyl-6-oxo-1-phenylhexan-2-yl]cyclohexane-1-carboxamide
{ "generated_text": "The molecule is a cyclodepsipeptide that is N-[(3R)-3-hydroxy-4-methyl-1-oxocyclohexyl]-L-prolyl-L-lysine in which the C-terminal carboxy group has been lactonised by condensation with the amino group of 3-methyl-L-phenylalanine. It is an inhibitor of caspase-3/7. It has a role as a protease inhibitor. It is a cyclodepsipeptide, a member of oxolanes and a tertiary alcohol. It derives from a 3-methyl-L-phenylalanine and a 3-methyl-L-phenylalanine." }
Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1
BACE_158
0
null
5.39794
492.36292
0.8457
4
2
3
30
3
4
5
114.53
75.251999
110.7349
51.176998
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
7
2
0
0
2
5
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
4
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.6662
0
0
22.770201
1.6421
0
0
1.9781
8.8104
0
0.4754
0
0
4.2689
0
4.7501
0
0
0
0
0
0
0
0
0
0
0
63.427299
8.4078
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7856
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
0
0
1.9165
0
0
3.2529
0.8211
0
0
0.989
1.7621
0
0.4754
0
0
4.2689
0
4.7501
0
0
0
0
0
0
0
0
0
0
0
15.8568
8.4078
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7856
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
174
430.09088
215
368.80627
56
22.364161
1.935484
2.107436
0.211458
2,440
5.609195
27.888124
30
2.719369
0.219104
588.82086
124.48915
152.28966
64.416664
10,961
17,300.781
24.577778
13
11,802
29,257.049
162.66667
119
1,310
101
52.155724
5.991048
5.10661
701
315
10.5
1.566667
16.228243
10.37588
8.807926
6.972752
4.891919
3.444472
0.540941
0.305173
0.166187
0.09297
0.050957
0.028004
1,819.3182
197.78777
4.54806
5,075
0.915519
8.5
5.555556
3.361111
2.348889
1.337222
0.716054
0.48441
0.363576
0.319082
0.264361
0.25
0.104822
0.06002
0.046978
0.032615
0.019353
0.014679
0.011362
0.010293
0.009441
0.550121
10,304
74.324448
124.48915
106.21207
0
0
15.402778
4
62
17
0
0
0
19
0
62
22
0
0
0
35
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,970.3123
2,054.634
1,970.0455
2,711.5808
2,796.0654
1.523604
1.47055
1.523663
1.108239
1.070712
13
7
0.857143
1.252835
22.345648
15.697762
16.333899
13.91773
11.31171
9.505699
21.095648
14.299297
14.212716
12.317923
9.872618
7.460558
0.703188
0.420568
0.268164
0.164239
0.10284
0.066023
3.988816
293.27573
23.041502
8.810527
7.389209
6.766925
0.610675
0.369421
0.2019
0.120567
74.805557
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
34
23
26
5
2
0.4
2.5
50
-24
0.766667
-2.086957
0.086957
435.20047
1.780932
0
0
0
0
0
0
433.41953
27.662657
50.010353
120.71291
9.751966
5.29251
1.545585
0
4.684363
0
215.54012
11.532897
35.876671
40.316734
0
0
56.370598
41.415607
77.907639
119.51173
10.943676
0.319971
7.98017
0
33.024784
158
[(4S)-6-bromo-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1
BACE_159
0
null
5.376751
421.49371
3.7945
3
3
7
32
0
0
5
88.849998
66.502998
127.7828
62.181999
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
1
0
0
1
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
15
0
0
0
0
7
2
0
0
1
0
0
1
1
0
0
0
2
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.9903
0
0
52.328499
0
0
0
0
15.0534
4.437
0
0
9.3034
0
0
5.6881
5.0619
0
0
0
11.8793
0
0
0
0
0
0
0
8.6592
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1.9951
0
0
3.4886
0
0
0
0
2.1505
2.2185
0
0
9.3034
0
0
5.6881
5.0619
0
0
0
5.9397
0
0
0
0
0
0
0
8.6592
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
170
414
199
454
48
25.136749
2.133333
2.193555
0.199455
3,132
6.314516
29.994267
24
2.863108
0.227626
15.231546
128.44313
168.15392
67.5
14,060
22,236
35.265625
9
15,317
37,852
195.75
129
2,136
142
19.092363
2.63503
1.197403
781
351
10.96875
1.664063
17.454493
10.436514
7.501709
5.358367
3.491355
2.022144
0.545453
0.289903
0.153096
0.082436
0.044761
0.02379
2,462.3679
251.91264
3.501066
6,264
0.869709
5
3.555556
1.131944
1.275
0.975556
0.476825
0.376736
0.401109
0.216258
0.165187
0.138889
0.072562
0.023582
0.031875
0.024389
0.010366
0.008016
0.009328
0.005406
0.004236
0.324413
14,313
74.589447
128.44313
97.568336
0
0
15.75
76
29
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,359.7261
2,361.759
2,360.2126
3,133.3872
3,313.7866
1.550961
1.549685
1.550651
1.18167
1.120508
14
7
1
1.171596
21.752502
15.759152
13.798043
12.045142
9.396024
6.488318
21.752502
15.759152
13.798043
12.045142
9.396024
6.102234
0.679766
0.437754
0.281593
0.18531
0.120462
0.076278
4.478633
294.3219
23.728395
11.620158
11.328125
8.61649
0.575
0.336903
0.177596
0.096839
66.5
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
36
27
29
5
3
0.6
1.666667
55
-26
0.84375
-1.925926
0.111111
482.47791
0
0
0
0
0
0
0
482.47791
12.728571
115.81302
103.86559
42.517651
8.515237
9.749552
9.286378
0
7.026261
172.97565
15.525093
29.073814
9.441768
0
0
34.319988
77.15522
65.155128
204.63718
37.133846
10.035862
0
0
0
159
3-N-[[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl]pyridine-2,3-diamine
{ "generated_text": "The molecule is an oxindole that is indolin-2-one which is substituted at position 5 by an (E)-(3-amino-1-cyclopropyl-5-oxopyrrolidin-1-yl)methyl group. An Aurora B kinase inhibitor, it is used to inhibit a variety of glutamate-dependent synthetic enzymes. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antineoplastic agent and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of oxindoles, a member of pyrrolidines, a tertiary amino compound and an olefinic compound. It is a conjugate base of a nintedanib(1+)." }
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_160
0
null
5.366531
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
160
[(2S,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of (S)-oxpoconazole. It is a conjugate acid of a (S)-oxpoconazole. It is an enantiomer of a (R)-oxpoconazole(1+)." }
O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1
BACE_161
0
null
5.337242
347.41031
3.8431
3
1
4
26
2
2
4
70.139999
57.334999
102.5881
47.998001
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
1
0
0
9
2
0
0
1
6
0
0
0
1
0
0
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3064
0
2.572
0
0
32.4235
3.2572
0
0
0.8933
12.8555
0
0
0
9.1104
0
0
0
0
0
0
0
6.2339
0
0
2.7473
0
0
0
14.8243
7.6585
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6532
0
2.572
0
0
3.6026
1.6286
0
0
0.8933
2.1426
0
0
0
9.1104
0
0
0
0
0
0
0
6.2339
0
0
2.7473
0
0
0
14.8243
7.6585
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
142
348
171
368
42
19.303888
1.95
2.101092
0.227603
1,796
5.526154
25.106289
22
2.888155
0.251349
233.28523
96.024803
127.65801
55.5
7,887
12,754
22.7929
10
8,256
21,295
138.15384
100
992
96
21.328955
4.966672
1.77474
612
282
10.846154
1.715976
14.846233
8.644077
6.742567
5.044854
3.421689
2.232667
0.571009
0.298072
0.160537
0.090087
0.048193
0.027564
1,382
131.08173
4.45867
648
0.894215
5.5
3.222222
2.013889
1.453889
0.795278
0.493197
0.386302
0.224498
0.225941
0.127844
0.189655
0.082621
0.04795
0.04154
0.024099
0.017007
0.014307
0.009354
0.011297
0.00752
0.43783
7,571
58.870235
96.024803
78.388931
0
0
13.25
6
44
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,397.1726
1,397.827
1,397.3129
1,617.9877
1,671.231
1.661211
1.660548
1.661075
1.475896
1.437555
14
7
1
1.303897
18.258783
12.562881
11.496305
10.000029
7.812258
5.441536
18.258783
12.562881
11.496305
9.561196
7.812258
5.350814
0.702261
0.433203
0.273722
0.1804
0.110032
0.067732
3.831529
222.13878
19.322235
9.467456
7.510204
7.035862
0.590018
0.358312
0.187924
0.106805
57.333332
1
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
21
21
4
4
1
1
38
-17
0.807692
-1.619048
0.190476
412.37091
0
0
0
0
0
0
0
412.37091
26.076656
96.977127
47.451828
9.751966
6.257994
5.065188
4.988153
0
0
215.80199
9.751966
30.490465
9.441768
0
0
51.479984
26.476229
108.60143
139.78508
20.071724
9.368159
0
6.904104
0
161
2-amino-6-[(1S,2R)-2-[3-(3-methoxyphenyl)phenyl]cyclopropyl]-3-methylpyrimidin-4-one
{ "generated_text": "The molecule is a member of the class of pyrrolidines that is (2R,4R)-N(1)-(p-carboxyphenyl)-4-methoxypyrrolidine-1,2-dicarboxamide in which the nitrogen of the 2-carbamoyl group has been substituted by a 2-(dimethylamino)ethyl group. It is a metabolite of the antihypertensive agent, emivirine. It has a role as a drug metabolite, a hypoglycemic agent, an antihypertensive agent and a vasodilator agent. It is a pyrrolidinecarboxamide, a member of pyrrolidines and a beta-amino acid." }
Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C
BACE_163
0
null
5.200659
301.79059
1.423
1
0
2
21
1
1
3
49.220001
42.195999
83.138603
40.362
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
8
0
0
0
1
4
0
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6446
0
5.086
0
0
28.8018
0
0
0
2.9456
9.0977
0
1.2772
0
10.0218
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.0971
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.5252
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6446
0
2.543
0
0
3.6002
0
0
0
2.9456
2.2744
0
1.2772
0
10.0218
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.0971
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.5252
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
112
238.60493
131
263.11111
33
15.197122
1.923664
2.061992
0.256519
916
4.361905
20.475058
17
2.470197
0.242437
43.646305
72.226982
93.474594
44.333332
4,006
5,910.1113
13.53288
7
4,085
8,668
87.238098
63
509
54
14.617871
2.398495
1.836391
357
167
7.952381
1.201814
11.896579
6.966744
5.3731
3.732611
2.589123
1.335162
0.566504
0.302902
0.162821
0.088872
0.047947
0.025676
689
54.442768
3.199291
216
0.908706
5.5
2.888889
1.5625
1.075556
0.784722
0.326531
0.265625
0.126732
0.08
0.024691
0.23913
0.087542
0.047348
0.037088
0.030182
0.014842
0.014757
0.009052
0.01
0.006173
0.489942
3,050
46.463203
72.226982
65.096352
0
0
10.416667
2
6
0
0
0
18
0
0
0
0
0
0
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
694.82074
703.92725
694.61749
833.08936
859.99481
2.129018
2.109135
2.129413
1.808687
1.756741
10
5
1
1.620069
15.372033
10.354974
9.91927
7.865768
6.676666
4.052714
14.872033
10.066298
9.511021
7.603579
6.42323
3.838638
0.708192
0.437665
0.288213
0.181038
0.118949
0.07382
3.267092
164.0123
16.318464
6.917913
6.22505
5.375701
0.588832
0.337315
0.180907
0.09865
44.694443
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
21
23
18
18
3
3
1
1
33
-15
0.857143
-1.666667
0.166667
352.82675
5.244615
0
0
0
0
0
0
347.58212
39.404984
68.639977
49.747952
-3.148478
6.558909
1.91697
0
0
0
189.70642
10.004236
12.853045
5.244615
0
0
61.227066
38.232643
67.009903
121.65999
20.071724
0
7.340097
-3.148478
12.331894
163
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-formylated amino group of (S,S)-formoterol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S,S)-formoterol. It is an enantiomer of an arformoterol(1+)." }
O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1
BACE_166
0
null
5.102373
345.4176
0.7452
3
0
4
26
1
1
4
75
51.751999
99.617401
48.810001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
11
0
0
0
1
5
0
1
0
1
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.7366
0
5.847
0
0
40.302898
0
0
0
2.9927
12.5587
0
1.5747
0
10.2691
0
0
0
0
0
0
0
11.2135
0
0
0
0
0
0
0
7.7767
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.7366
0
2.9235
0
0
3.6639
0
0
0
2.9927
2.5117
0
1.5747
0
10.2691
0
0
0
0
0
0
0
5.6068
0
0
0
0
0
0
0
7.7767
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
331
168
358
43
19.761471
2.039216
2.138397
0.224952
1,608
4.947692
24.614595
21
2.691254
0.220682
33.030289
99.925117
124.67525
55
7,090
11,357
21.568047
8
7,426
18,764
123.69231
83
1,058
104
15.857938
2.151111
1.595236
551
253
9.730769
1.423077
14.645092
8.611034
6.492028
4.97538
3.358857
2.172896
0.563273
0.296932
0.158342
0.087287
0.046651
0.025868
1,216.5
115.38417
3.299566
1,080
0.890797
5.5
3.555556
1.659722
1.113333
1.094167
0.6522
0.386338
0.196295
0.118125
0.074074
0.189655
0.086721
0.038598
0.026508
0.026687
0.018117
0.012073
0.00755
0.006949
0.00823
0.412857
5,948
61.012653
99.925117
79.041779
0
0
13
36
36
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,242.7976
1,243.3696
1,242.9193
1,434.3152
1,480.5995
1.886056
1.885284
1.885901
1.675865
1.632369
13
7
0.857143
1.469079
17.984917
12.709476
11.228731
9.912563
7.963781
5.667001
17.984917
12.709476
11.228731
9.912563
7.963781
5.340538
0.691728
0.438258
0.273871
0.173905
0.110608
0.067602
3.724636
230.66624
19.322235
8.56633
7.164954
6.366179
0.577198
0.350726
0.195262
0.112524
54.25
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
23
23
4
4
1
1
42
-19
0.884615
-1.652174
0.173913
415.0665
5.244615
0
0
0
0
0
0
409.8219
39.404984
62.81855
90.913719
31.595757
9.205164
18.328981
0
0
0
162.79935
9.751966
12.853045
24.128149
0
0
25.739992
44.856316
90.065392
149.7234
44.097675
0
1.518669
0
12.331894
166
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (S)-nefopam. It is a conjugate acid of a (S)-nefopam. It is an enantiomer of a (R)-nefopam(1+)." }
Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N
BACE_167
0
null
5.05061
400.94489
4.4322
2
2
5
28
6
6
5
72.940002
57.444
109.5546
47.615002
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
7
0
0
3
6
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
4.8559
0
23.195999
0
0
10.0715
15.1897
0
0
1.9678
3.3477
4.1234
0
0
9.9241
0
0
6.5704
0
0
0
0
6.2721
0
0
3.9287
0
0
0
18.108601
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.6368
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8559
0
3.3137
0
0
3.3572
2.5316
0
0
1.9678
1.6738
2.0617
0
0
9.9241
0
0
6.5704
0
0
0
0
6.2721
0
0
3.9287
0
0
0
18.108601
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.6368
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
160
301.60495
195
335.11111
47
21.501114
2
2.155229
0.21566
2,075
5.489418
26.512707
27
2.815411
0.230014
229.83472
110.89675
139.53279
59.333332
9,507
12,669.667
21.37245
12
10,417
18,142.445
148.21428
108
1,126
101
25.338688
5.994361
1.514318
691
304
10.857142
1.459184
16.403891
10.737423
9.263255
7.490624
6.412166
3.876635
0.585853
0.335544
0.192984
0.1118
0.068215
0.036572
1,656.9138
192.17531
4.917553
3,712
1.006633
7
2.666667
2.854167
1.800556
0.962222
0.719274
0.369792
0.410683
0.23814
0.137227
0.21875
0.055556
0.060727
0.043916
0.025322
0.022477
0.012326
0.013248
0.007682
0.006238
0.460004
8,597
67.36908
110.89675
86.432182
0
0
13.416667
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
1,763.9402
1,777.6804
1,763.8527
2,226.0603
2,343.6907
1.414832
1.406706
1.414802
1.116753
1.058809
14
7
1
1.207367
19.913485
13.801046
13.380223
11.26195
10.187596
7.447568
19.413485
13.512372
12.971975
10.999762
9.952889
6.978835
0.693339
0.422262
0.270249
0.164176
0.105882
0.069097
3.959248
261.18005
20.363668
8.184401
7.911386
5.952301
0.596514
0.356013
0.211602
0.125947
57.444443
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
32
19
25
5
-1
-0.2
-5
51
-26
0.678571
-2.736842
-0.052632
478.38351
0
0
0
0
0
0
0
478.38351
43.527237
38.593037
65.467857
0
9.067244
1.91697
8.59645
0
0
311.21472
-0.300915
37.570381
9.441768
0
0
37.212799
46.808163
248.35503
51.840363
30.107586
9.368159
7.98017
0
0
167
(3S)-N-(2-adamantyl)-3-(2-amino-5-chlorobenzimidazol-1-yl)pentanamide
{ "generated_text": "The molecule is a member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional amino substituent at position 4 (adjacent to the two amino functions). It is an oxopurine, a member of morpholines, a secondary amino compound and an amino acid amide." }
Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N
BACE_169
0
null
4.928118
327.80801
3.7929
3
0
2
23
2
2
4
60.5
48.528999
89.443199
41.557999
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
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
7
1
0
0
1
4
0
1
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11.724
0
0
23.908501
1.4462
0
0
1.4468
8.2882
0
0.8936
0
9.2002
0
0
0
0
0
0
6.7875
5.567
0
0
0
0
0
0
0
8.2362
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3532
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.931
0
0
3.4155
1.4462
0
0
1.4468
2.072
0
0.8936
0
9.2002
0
0
0
0
0
0
6.7875
5.567
0
0
0
0
0
0
0
8.2362
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3532
0
0
0
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
279.60495
155
311.11111
39
17.682028
2.044445
2.157141
0.237812
1,125
4.446641
21.979992
21
2.442071
0.224341
23.979158
84.859528
105.00945
48.833332
5,070
7,572.1113
15.224953
8
5,351
11,647.444
97.826088
69
663
66
18.784895
2.281996
1.59291
409
185
8.043478
1.179584
12.705219
7.90764
6.19921
4.780259
3.604197
2.121053
0.552401
0.30414
0.163137
0.090194
0.051489
0.026513
822
87.535622
3.16644
1,044
0.91242
5.5
3.111111
1.979167
1.120556
0.833611
0.406531
0.253508
0.166549
0.115941
0.024691
0.211538
0.081871
0.050748
0.031127
0.02605
0.015636
0.011523
0.009253
0.009662
0.006173
0.447408
3,784
53.763203
84.859528
72.190323
0
0
11.166667
18
12
0
0
0
21
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
888.59802
898.61127
888.3623
1,019.7265
1,045.6416
1.859937
1.845197
1.860255
1.650402
1.614189
10
5
1
1.476258
16.363596
11.460146
10.784581
9.106888
7.886855
5.702051
15.863597
11.171471
10.376333
8.844699
7.633418
5.232232
0.689722
0.429672
0.273061
0.166881
0.109049
0.069763
3.460081
198.37877
16.899254
6.990324
6.035914
5.136142
0.587267
0.353032
0.206741
0.118957
48.527779
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
26
21
22
4
3
0.75
1.333333
41
-19
0.913044
-1.809524
0.142857
358.90512
0
0
0
0
0
0
0
358.90512
31.631405
37.363598
51.037804
31.595757
16.265728
1.91697
0
0
0
189.09387
9.751966
22.294813
9.706819
0
0
61.545792
30.661301
111.45966
89.190422
14.535334
0
9.75903
0
0
169
(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-5,6,7,7a-tetrahydro-4H-1,3-benzoxazol-2-amine
{ "generated_text": "The molecule is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-(pyrrolidin-1-yl)cyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane." }
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccc(cc1)C#N)=O
BACE_170
0
null
4.91364
348.37521
0.5405
4
2
5
26
2
2
4
95.800003
63.584999
92.528603
43.668999
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
1
1
1
0
1
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
8
1
0
1
2
4
0
1
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
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
0
0
5.9684
0
0
26.273199
1.0453
0
2.8676
2.0274
7.7143
0
0.5296
0
0
4.2553
0
4.7175
0
10.2191
0
0
0
0
0
0
0
0
0
31.690001
7.8828
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1.9895
0
0
3.2842
1.0453
0
2.8676
1.0137
1.9286
0
0.5296
0
0
4.2553
0
4.7175
0
10.2191
0
0
0
0
0
0
0
0
0
15.845
7.8828
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
142
379
172
374
43
19.473787
1.987261
2.114867
0.226608
1,823
5.609231
25.266521
22
2.936044
0.257976
67.490738
96.702858
127.98269
56.5
8,074
13,814
23.556213
9
8,533
24,716
140.23077
102
994
120
32.348419
5.553602
1.982948
666
302
11.615385
1.721894
14.066781
8.522537
6.748696
5.211565
3.322753
2.405421
0.54103
0.293881
0.160683
0.088332
0.047468
0.026727
1,412.4563
133.97049
4.85754
870
0.881642
6
4
2.111111
1.362222
0.986667
0.416417
0.243977
0.279935
0.155008
0.088875
0.206897
0.095238
0.049096
0.03784
0.034023
0.015423
0.010608
0.01333
0.007381
0.004678
0.469835
7,941
59.65675
96.702858
78.999825
0
0
13.75
27
53
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,511.0714
1,511.8301
1,511.3536
1,973.7861
2,070.8789
1.522369
1.521594
1.522081
1.165483
1.111351
15
8
0.875
1.280274
18.148054
12.620159
11.373456
10.286757
7.699678
6.055192
18.148054
12.620159
11.373456
10.286757
7.699678
5.528745
0.698002
0.435178
0.270797
0.174352
0.109995
0.069109
3.831557
223.43732
19.322235
8.163265
7.164954
6.066636
0.586996
0.360325
0.19071
0.110441
63.583332
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
19
22
4
1
0.25
4
43
-21
0.730769
-2.210526
0.052632
393.53452
49.945251
0
0
0
0
0
0
343.58926
8.65314
51.626717
85.458618
57.916286
22.396049
0
0
4.684363
0
162.79935
11.532897
35.876671
6.521303
18.28244
0
42.899986
31.032503
31.048609
161.85532
13.159866
0.319971
7.98017
0
33.024784
170
(4-cyanophenyl)methyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an ammonium ion that is a derivative of acridine that is the conjugate acid of acridine that is protonated to the nitrogen and a hydroxy group at position 3, the two amino groups of which are protonated to the carboxylic acid and an oxo group. It is a conjugate acid of an acridine(1+)." }
O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N
BACE_172
0
null
4.744728
257.3309
1.6864
2
1
2
19
3
3
3
56.189999
42.417
73.592499
32.387001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
2
0
0
5
2
0
0
2
1
0
1
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.4718
0
5.0924
0
0
18.815701
4.054
0
0
2.9178
2.851
0
1.2242
0
0
0
11
5.7527
0
0
0
0
0
3.0076
0
0
0
0
0
15.6215
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2359
0
2.5462
0
0
3.7631
2.027
0
0
1.4589
2.851
0
1.2242
0
0
0
11
5.7527
0
0
0
0
0
3.0076
0
0
0
0
0
15.6215
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
230
129
242
31
13.523146
1.853659
2.037543
0.271933
697
4.076024
18.700747
18
2.439268
0.251768
137.74977
62.405556
81.255836
40.5
3,075
4,781
12.387812
8
3,094
7,335
73.368423
52
406
51
18.072697
4.94061
1.634295
316
148
7.789474
1.191136
11.311128
6.693522
5.879978
4.435891
3.022359
2.1215
0.595322
0.318739
0.183749
0.105616
0.057026
0.034779
534.66669
46.479317
3.070514
108
0.956217
5
2.944444
2.361111
1.396667
0.538333
0.320862
0.263889
0.123457
0.06125
0.012346
0.238095
0.101533
0.076165
0.058194
0.026917
0.020054
0.018849
0.012346
0.01225
0.012346
0.564403
2,202
41.235641
62.405556
55.932869
0
0
9.75
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
609.46429
609.82806
609.52295
698.8606
722.75061
1.831951
1.830906
1.831785
1.616664
1.568817
10
5
1
1.627707
13.620955
9.010655
8.780103
7.311201
5.683131
3.747736
13.620955
9.010655
8.780103
6.872369
5.683131
3.668354
0.716892
0.429079
0.274378
0.176215
0.107229
0.062175
3.096417
144.55112
13.959184
6.185494
4.795005
4.544444
0.604198
0.363131
0.192072
0.110087
42.416668
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
332.10864
0
0
0
0
0
0
0
332.10864
35.364365
37.648636
45.990231
0
18.427116
0
0
0
0
194.67828
0
40.498199
0
0.447259
0
42.899986
14.302302
142.72
53.810783
10.035862
19.414068
7.98017
0
0
172
(6S)-2-amino-3,6-dimethyl-6-[(1R,2R)-2-phenylcyclopropyl]-5H-pyrimidin-4-one
{ "generated_text": "The molecule is a member of the class of pyrrolidines that is 1,2,3,3a,8,8a-hexahydropyrrolidine which is substituted by methyl groups at positions 2 and 4, and by a (pyridin-3-yl)methyl group at position 5. It is a member of pyrrolidines, a tertiary amino compound, a pyridine alkaloid and a pyrrolidine alkaloid." }
Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1
BACE_173
0
null
4.645892
460.36411
1.8615
3
2
3
28
3
3
5
97.309998
62.167999
109.8868
50.339001
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
7
2
0
0
2
5
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
2
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.4653
0
0
24.192101
2.1967
0
0
2.2493
10.7365
0
0.5791
0
0
4.378
0
4.8051
0
0
0
0
0
0
0
0
0
0
0
32.6931
8.5656
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.9779
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
0
0
2.3663
0
0
3.456
1.0983
0
0
1.1247
2.1473
0
0.5791
0
0
4.378
0
4.8051
0
0
0
0
0
0
0
0
0
0
0
16.3466
8.5656
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.9779
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
160
358.51166
197
370.03705
50
21.671013
2.036364
2.168346
0.214813
2,044
5.407407
26.40292
27
2.708394
0.226758
65.749527
111.89216
139.09418
59.75
9,311
13,629.259
22.214285
11
10,140
21,260.791
146
107
1,092
88
30.986441
5.96327
1.891776
651
289
10.321428
1.512755
15.112887
9.437776
7.577072
5.962167
4.069562
2.858784
0.539746
0.29493
0.157856
0.086408
0.046245
0.025755
1,527.3754
177.15094
4.457535
5,075
0.884791
6.5
4.444445
2.611111
1.886667
0.99
0.554422
0.35941
0.304626
0.207199
0.143967
0.203125
0.092593
0.052222
0.042879
0.026757
0.016801
0.012393
0.01088
0.007674
0.005999
0.465323
8,369
67.990585
111.89216
97.13829
0
0
13.569445
4
24
17
0
0
0
19
0
14
20
0
0
0
23
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,688.0393
1,733.3247
1,687.7817
2,272.8235
2,367.677
1.471536
1.441149
1.471603
1.091961
1.046154
13
7
0.857143
1.234188
20.656307
14.596791
14.169749
12.62031
10.421681
8.720347
19.302753
13.565317
12.76995
11.452976
9.279265
6.874289
0.689384
0.423916
0.266041
0.165985
0.105446
0.068062
3.93026
263.97098
21.142279
8.665813
7.437031
6.543395
0.597492
0.3666
0.207149
0.122337
62.166668
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
32
23
27
5
1
0.2
5
53
-26
0.821429
-2.26087
0.043478
420.68631
15.337919
0
0
0
0
0
0
405.34839
10.230622
60.206715
85.458618
23.308952
2.646255
1.545585
0
4.684363
0
232.60519
11.532897
35.876671
6.521303
0
17.065081
56.370598
44.061863
79.408447
115.36467
13.159866
0.319971
7.98017
0
33.024784
173
[(4S)-6-bromo-3,4-dihydro-2H-thiochromen-4-yl] (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of (R)-eberconazole, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R)-eberconazole. It is an enantiomer of a (S)-eberconazole(1+)." }
S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C
BACE_174
0
null
4.619789
354.42609
3.4874
3
2
5
25
0
1
3
92.360001
59.918999
98.414001
47.25
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
10
0
0
0
0
6
0
0
0
0
0
0
2
0
0
0
0
2
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.1009
0
0
0
0
32.827599
0
0
0
0
11.3166
0
0
0
0
0
0
9.4874
0
0
0
0
11.3215
0
0
0
0
0
0
29.0392
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7024
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5505
0
0
0
0
3.2828
0
0
0
0
1.8861
0
0
0
0
0
0
4.7437
0
0
0
0
5.6607
0
0
0
0
0
0
14.5196
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7024
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
130
342.02368
147
297.61539
35
17.682028
1.886792
2.028469
0.237812
1,630
5.433333
24.362898
18
2.773661
0.256147
364.54218
89.354614
121.31304
52.666668
6,968
11,403.462
21.52
8
7,109
18,851.691
130.39999
95
885
85
25.018553
4.583009
4.938484
544
258
10.32
1.6128
14.191533
8.327689
6.32342
3.758177
2.576494
1.445098
0.567661
0.308433
0.166406
0.085413
0.045202
0.025353
1,305.3334
87.258286
4.47503
216
0.925299
6.5
2.222222
1.625
1.266667
0.729167
0.543673
0.317708
0.217939
0.2125
0.169166
0.240741
0.05848
0.046429
0.038384
0.021446
0.019417
0.013813
0.009476
0.010625
0.010573
0.45881
6,720
54.913021
89.354614
83.393951
0
0
13.277778
26
52
22
0
0
0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,141.131
1,205.7102
1,141.2866
1,550.0742
1,578.0967
2.10369
2.009176
2.103378
1.563177
1.522904
13
7
0.857143
1.48841
18.113596
12.831574
12.990121
8.589453
7.385084
5.06294
17.863596
11.904799
11.607729
8.152172
6.849542
4.547775
0.714544
0.440918
0.305467
0.185277
0.120167
0.079786
3.692936
199.69176
20.239834
9.128099
9.841797
7.390049
0.58581
0.304391
0.164966
0.098425
59.472221
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
27
18
18
3
3
1
1
33
-15
0.72
-1.666667
0.166667
392.96365
0
0
0
0
0
0
0
392.96365
24.315712
77.450134
83.512848
0
11.123885
22.632521
4.298225
0
7.026261
162.60406
0
0
25.404839
39.249611
0
51.479984
29.826937
85.649704
109.99847
51.354095
0
0
0
0
174
N-[2-methyl-5-[(6-phenylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
{ "generated_text": "The molecule is a member of the class of sulfamides in which the two amino groups of sulfonamide are substituted by methyl groups, and the hydrogen at position 4 is substituted by a 2,4-dimethylphenyl group. It is a sulfamide, an organosulfonate salt and a member of pyrazoles. It contains a sulfonamide(1+)." }
O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1
BACE_175
0
null
4.60206
304.38559
4.4145
2
1
5
23
0
0
3
48.139999
47.501999
94.634201
45.785999
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
11
0
0
0
0
6
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6738
0
5.2061
0
0
40.0313
0
0
0
0
13.7408
0
0
0
8.9633
0
0
0
0
0
0
0
6.2028
0
0
0
0
0
0
0
7.64
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6738
0
2.603
0
0
3.6392
0
0
0
0
2.2901
0
0
0
8.9633
0
0
0
0
0
0
0
6.2028
0
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0
0
0
0
0
7.64
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
116
274
132
292
32
16.988882
2
2.093102
0.242615
1,340
5.296443
22.856001
15
2.772924
0.273099
28.142494
78.039131
109.00258
48
5,803
9,112
19.674858
6
5,987
14,496
116.52174
85
725
75
11.312153
1.803
1.090156
499
234
10.173913
1.659735
13.197879
7.692119
5.486124
3.828173
2.618809
1.42384
0.573821
0.307685
0.166246
0.09337
0.051349
0.029663
1,071.3334
77.590614
4.568556
216
0.923054
4.5
1.777778
1
1.026667
0.493056
0.246531
0.260417
0.127236
0.104375
0.065912
0.18
0.053872
0.03125
0.038025
0.018964
0.010272
0.011837
0.007069
0.006958
0.00507
0.358247
5,444
49.01535
78.039131
69.261368
0
0
11.5
2
22
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,053.4286
1,053.7411
1,053.5072
1,178.9264
1,207.7822
1.803661
1.803215
1.803553
1.650454
1.619294
13
7
0.857143
1.423311
16.070704
11.241515
9.708823
7.918919
6.447743
3.961684
16.070704
11.241515
9.708823
7.918919
6.447743
3.961684
0.698726
0.449661
0.294207
0.193144
0.126426
0.082535
3.634117
174.0457
17.811199
8.909091
8.59375
6.8992
0.565631
0.323416
0.172651
0.095478
47.5
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
18
18
3
3
1
1
33
-15
0.782609
-1.666667
0.166667
386.24509
0
0
0
0
0
0
0
386.24509
21.022285
107.23302
29.513493
9.751966
6.558909
5.065188
4.988153
0
7.026261
195.08582
9.751966
12.853045
9.441768
0
0
60.059982
49.207546
61.511559
156.32124
27.097986
0
0
0
0
175
6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]pyridin-2-amine
{ "generated_text": "The molecule is a member of the class of pyrans that is pyran substituted by a 2-(4-methylphenyl)ethyl group at position 2. It is a member of pyrans and a member of benzenes." }
O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N
BACE_176
0
null
4.595166
340.3963
0.7366
4
2
2
25
2
2
4
95.800003
59.500999
90.274101
39.146
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
1
1
1
0
1
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7
0
0
4
1
0
1
2
2
0
2
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
0
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
0
0
18.183901
0
0
14.0017
1.0984
0
3.8452
2.1907
4.3425
0
0.8683
0
0
4.3651
0
4.8025
0
12.2441
0
0
0
0
0
0
0
0
0
32.696899
8.5084
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5977
0
0
3.5004
1.0984
0
3.8452
1.0954
2.1712
0
0.4342
0
0
4.3651
0
4.8025
0
12.2441
0
0
0
0
0
0
0
0
0
16.348499
8.5084
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
343
172
344
44
18.662857
1.973684
2.109634
0.231479
1,467
4.89
23.843636
23
2.61302
0.228971
55.973209
94.940262
118.69262
54.5
6,534
10,415
18.6656
9
6,872
17,152
117.36
85
809
76
34.814613
5.700051
2.227412
516
235
9.4
1.392
14.085808
8.970172
7.42011
5.908384
4.013567
2.649468
0.563432
0.320363
0.176669
0.098473
0.05498
0.028799
1,129.823
111.21531
3.910358
870
0.96109
6.5
4
2.611111
1.682222
0.823333
0.502268
0.42191
0.29506
0.117199
0.053464
0.232143
0.095238
0.059343
0.043134
0.025729
0.017938
0.018344
0.012294
0.005581
0.004113
0.509745
5,452
58.979702
94.940262
75.641724
0
0
13.25
19
41
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,273.8572
1,274.5533
1,274.113
1,693.1443
1,781.3322
1.627128
1.626229
1.626799
1.226896
1.167176
12
6
1
1.426469
17.493353
12.084883
11.119443
10.132025
7.890445
6.092768
17.493353
12.084883
11.119443
10.132025
7.890445
5.56632
0.699734
0.431603
0.264749
0.168867
0.108088
0.067882
3.60489
221.2072
18.367348
7.197279
6
5.287797
0.592381
0.373134
0.204875
0.113263
59.5
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
28
19
22
4
1
0.25
4
43
-21
0.76
-2.210526
0.052632
409.66675
15.337919
0
0
0
0
0
0
394.32883
24.347712
28.427319
103.2057
23.308952
18.28244
0
0
4.684363
0
207.41025
1.780932
45.628635
6.521303
18.28244
0
30.189354
29.023701
140.62303
89.171967
13.159866
-5.719433
7.98017
0
33.024784
176
(1-cyanocyclohexyl) (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisoquinoline-5,6-dione, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisoquinoline-5,6-dione." }
O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1
BACE_178
0
null
4.565431
322.40091
1.2863
0
1
4
24
1
1
3
66.129997
54.417999
89.873398
43.233002
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
2
3
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.6799
0
5.016
0
0
33.291801
0.9758
0
0
2.59
8.0708
0
1.5733
0
0
0
0
6.3815
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.6249
19.7129
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8399
0
2.508
0
0
3.6991
0.9758
0
0
1.295
2.6903
0
1.5733
0
0
0
0
6.3815
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.6249
19.7129
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
126
300
145
301
36
16.988882
1.882353
2.029664
0.242615
1,317
4.771739
23.034227
18
2.433894
0.229022
148.18907
87.034958
112.33733
51
5,669
8,953
17.1875
8
5,774
14,055
109.75
77
786
78
22.377481
4.636159
2.769432
447
210
8.75
1.208333
14.004212
8.192541
6.923489
4.26822
3.175543
1.856226
0.583509
0.315098
0.187121
0.094849
0.052926
0.029464
1,078.3286
74.969948
3.728617
210
0.945293
6
2.444444
1.875
1.648889
0.9375
0.733878
0.414931
0.197027
0.086875
0.041016
0.230769
0.066066
0.052083
0.048497
0.026786
0.021585
0.013831
0.009382
0.005792
0.005859
0.474791
4,654
53.816235
87.034958
70.609589
0
0
12.5
2
16
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,050.4464
1,051.3232
1,050.5942
1,277.0258
1,336.5107
2.060109
2.058286
2.059812
1.693056
1.617657
11
6
0.833333
1.645105
17.15649
11.44429
11.02047
8.112055
6.903182
4.680768
17.15649
11.44429
11.02047
8.112055
6.903182
4.680768
0.714854
0.440165
0.297851
0.180268
0.115053
0.074298
3.508041
195.77086
18.781065
8.131483
7.842593
6.363246
0.586161
0.319748
0.174151
0.106179
54.916668
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
26
16
17
3
2
0.666667
1.5
32
-15
0.666667
-1.875
0.125
416.72992
30.381344
0
0
0
0
0
0
386.34857
59.641411
78.747627
53.299545
0
7.650058
0
0
0
0
217.39127
43.075066
0
12.023616
0
0
68.639977
38.648281
108.48739
99.216957
26.935366
0.319971
0
7.05139
12.331894
178
(2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-phenylpropanoate
{ "generated_text": "The molecule is a N-oxide derived from (1Z,3Z)-cyclopenta-2,3-dien-1-ol. It is a N-oxide and a monocarboxylic acid anion. It derives from a (1Z,3Z)-cyclopenta-2,3-dien-1-ol." }
[NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1
BACE_180
0
null
4.420217
291.3703
0.8247
1
0
2
22
0
0
4
55.59
41.417999
84.8853
41.101002
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
1
1
0
1
0
1
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0
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1
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0
10
0
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2
2
0
1
0
1
0
0
0
0
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1
0
1
0
0
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0
0
0
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0
0
0
0
0
0
0
8.225
0
0
38.204899
0
0
0
5.2698
5.5875
0
1.222
0
10.1987
0
0
0
0
0
0
7.2239
0
4.0696
0
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0
0
0
0
0
0
2.7417
0
0
3.8205
0
0
0
2.6349
2.7938
0
1.222
0
10.1987
0
0
0
0
0
0
7.2239
0
4.0696
0
0
0
0
0
0
0
0
0
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0
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0
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0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
122
257
151
300
40
17.276564
2.112
2.193061
0.240587
892
3.861472
20.645515
20
2.093165
0.198002
9.69536
82.408333
96.25753
46
4,052
6,032
13.735538
7
4,250
9,174
81.090912
51
662
58
12.195828
2.290279
1.743033
306
139
6.318182
0.892562
12.3666
7.663318
5.70281
4.412455
3.3098
2.029943
0.562118
0.306533
0.158411
0.081712
0.044131
0.022555
643.04596
71.400391
1.671428
1,044
0.919598
3.5
3.111111
2.611111
1.277778
0.604722
0.310295
0.201389
0
0
0
0.14
0.08642
0.065278
0.030423
0.014749
0.010343
0.014385
0
0
0
0.361598
2,538
52.611904
82.408333
66.589157
0
0
10.5
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
0
0
0
0
0
706.57141
707.12396
706.65363
830.53485
864.79999
2.090535
2.088887
2.09029
1.785529
1.718658
8
4
1
1.67176
14.993353
10.821334
9.518453
8.646686
7.64846
5.426971
14.993353
10.821334
9.518453
8.646686
7.64846
5.226987
0.681516
0.432853
0.264401
0.160124
0.101979
0.061494
3.294949
194.08432
15.5232
6.481482
4.75
4.573333
0.575408
0.36235
0.228
0.138401
43.916668
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
22
25
21
23
4
2
0.5
2
44
-21
0.954545
-2
0.095238
353.09799
5.244615
0
0
0
0
0
0
347.85339
35.917023
79.693512
39.743713
0
14.999329
0
0
0
0
182.74442
0
9.706819
18.09766
0.447259
0
85.799973
4.449362
62.045017
129.53645
20.071724
7.340097
0
-6.106466
21.710098
180
None
{ "generated_text": "The molecule is a guanidinium ion that is the conjugate acid of apraclonidine, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an apraclonidine." }
O(C)c1cc(cnc1)-c1cc(ccc1)CNc1cccnc1N
BACE_181
0
null
4.39794
306.36169
2.2182
3
2
5
23
0
0
3
73.059998
49.501999
93.163902
44.049
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
10
0
0
0
0
6
0
0
0
1
0
0
1
0
0
0
0
2
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
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0
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0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5541
0
2.2138
0
0
33.820599
0
0
0
0
12.311
0
0
0
9.0204
0
0
5.4943
0
0
0
0
11.3936
0
0
0
0
0
0
0
7.3971
0
0
0
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0
0
0
0
3.5541
0
2.2138
0
0
3.3821
0
0
0
0
2.0518
0
0
0
9.0204
0
0
5.4943
0
0
0
0
5.6968
0
0
0
0
0
0
0
7.3971
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
116
302
133
315
33
16.988882
2
2.093102
0.242615
1,324
5.233202
22.796066
15
2.735761
0.269239
26.776855
78.378868
108.7379
49
5,736
9,489
19.266541
6
5,915
15,872
115.13043
84
716
75
13.822517
1.841851
1.166065
497
233
10.130435
1.614367
12.860635
7.287767
5.103577
3.530671
2.313469
1.199667
0.559158
0.291511
0.154654
0.084064
0.045362
0.024993
1,063.3334
77.011223
4.517777
216
0.874532
4
2.222222
1
0.946667
0.604167
0.205714
0.251736
0.176115
0.06875
0.082543
0.16
0.06734
0.030303
0.035062
0.023237
0.008229
0.011443
0.009784
0.004583
0.006349
0.349981
5,302
49.205826
78.378868
70.362389
0
0
12
35
33
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,013.0476
1,013.8997
1,013.2065
1,259.5989
1,321.9155
1.875209
1.873714
1.874941
1.539576
1.472405
13
7
0.857143
1.439894
16.070704
11.258351
9.592841
8.125582
6.426117
3.954689
16.070704
11.258351
9.592841
8.125582
6.426117
3.954689
0.698726
0.450334
0.290692
0.193466
0.126002
0.082389
3.617782
174.91533
17.811199
8.909091
8.080808
6.8992
0.565839
0.332616
0.17354
0.09413
49.5
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
18
18
3
3
1
1
33
-15
0.782609
-1.666667
0.166667
375.81427
0
0
0
0
0
0
0
375.81427
18.86997
72.913025
88.056595
42.517651
6.558909
9.749552
0
0
7.026261
130.1223
9.751966
29.073814
9.441768
0
0
25.739992
38.922573
64.584969
161.16534
37.133846
0
0
0
0
181
3-N-[[3-(5-methoxypyridin-3-yl)phenyl]methyl]pyridine-2,3-diamine
{ "generated_text": "The molecule is a member of the class of pyrrolidines that is pyrrolidine which is substituted by a 2-(2,4-dimethylphenyl)ethyl group at position 2. It is a member of pyrrolidines, a tertiary amino compound, a substituted aniline and a primary amino compound." }
S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1
BACE_182
0
null
4.385103
236.33321
2.3116
3
0
2
16
1
1
2
72.910004
33.584
67.766602
29.856001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
4
0
0
0
1
2
0
1
0
1
0
0
0
0
0
0
1
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.1309
0
5.3239
0
0
14.6059
0
0
0
1.8085
4.6453
0
1.0865
0
9.0549
0
0
0
0
0
0
6.6267
0
0
0
0
0
0
0
0
7.4599
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8208
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.0655
0
2.6619
0
0
3.6515
0
0
0
1.8085
2.3226
0
1.0865
0
9.0549
0
0
0
0
0
0
6.6267
0
0
0
0
0
0
0
0
7.4599
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8208
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
82
180.44444
95
184
24
10.920456
1.828571
1.978875
0.302607
437
3.641667
15.974037
12
2.311278
0.268677
28.618176
47.738888
63.671234
34
1,867
2,767.3333
9.078125
5
1,785
3,762.3333
54.625
39
250
44
10.486073
1.792018
1.428964
231
112
7
1.125
9.564675
5.265981
4.050859
2.907683
1.844681
0.849428
0.597792
0.309764
0.168786
0.096923
0.051241
0.026545
324.66666
17.096258
2.432041
36
0.929291
4.5
2.444444
1.1875
0.715556
0.541667
0.221224
0.105903
0.057445
0.015625
0
0.264706
0.101852
0.049479
0.037661
0.041667
0.022122
0.015129
0.014361
0.007813
0
0.55479
1,258
32.648411
47.738888
52.154034
0
0
8.444445
2
14
4
0
0
0
0
0
0
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
328.19644
342.29163
328.24576
436.01382
450.33652
2.536194
2.441305
2.535865
1.979288
1.925343
9
5
0.8
1.913003
11.949565
8.092101
7.651028
6.17831
5.136023
2.792283
11.596012
7.637977
6.981453
5.669291
4.492944
2.413086
0.724751
0.449293
0.290894
0.188976
0.124804
0.075409
2.764877
106.12195
12.944081
5.429196
4.728655
4.392247
0.582664
0.340618
0.170503
0.087332
33.583332
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
16
17
12
12
2
2
1
1
22
-10
0.75
-1.666667
0.166667
294.85635
0
0
0
0
0
0
0
294.85635
43.286251
28.7836
20.071724
9.751966
12.353073
5.065188
0
0
0
175.54454
9.751966
22.559864
0
0
0
34.225075
34.561337
92.380211
75.449745
25.928146
0
0
0
0
182
(4S)-4-(4-methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one substituted at positions 3 and 5 by methyl and 4-methoxyphenyl groups respectively (the R-enantiomer). A fungicide used to control a range of diseases including grey mould on strawberries, tomatoes and cucumabers, and scab on apples and pears. It has a role as an aryl hydrocarbon receptor agonist, a hepatotoxic agent and an antifungal agrochemical. It is a member of pyrrolidin-2-ones, a methyl sulfide, a methoxybenzene and a member of benzenes." }
O=C1N(C)C(=N[C@@](C1)(CCc1ccccc1)C)N
BACE_183
0
null
4.382999
245.32021
1.9431
2
0
3
18
1
1
2
58.689999
40.750999
70.975304
31.326
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
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0
2
1
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1
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1
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1
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8.3942
0
7.7197
0
0
18.6964
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0
0
3.0672
2.8333
0
1.101
0
9.4011
0
0
0
0
0
0
7.0008
0
3.0527
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0
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0
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15.5289
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0
4.1971
0
2.5732
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3.7393
0
0
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1.5336
2.8333
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1.101
0
9.4011
0
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7.0008
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3.0527
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15.5289
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0
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0
92
218
105
221
26
12.019068
1.785124
1.949799
0.288446
634
4.143791
18.060156
13
2.413834
0.271537
136.10658
55.772221
76.263908
38.5
2,689
4,291
11.555555
6
2,623
6,482
70.444443
50
368
48
16.504564
4.796536
1.626795
293
142
7.888889
1.135803
10.888098
6.159337
5.082075
3.429357
2.165808
1.297029
0.604894
0.324176
0.188225
0.107167
0.056995
0.038148
512.5
24.068123
3.510791
36
0.972527
5
2.444444
1.5
1.226667
0.347222
0.265306
0.263889
0.123457
0.06125
0.012346
0.263158
0.090535
0.057692
0.061333
0.021701
0.017687
0.018849
0.012346
0.01225
0.012346
0.555552
2,043
37.021355
55.772221
52.87265
0
0
9.75
6
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
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0
0
0
0
0
547.94641
548.2757
547.99969
629.17535
650.85339
2.096465
2.095241
2.09627
1.844244
1.788448
10
5
1
1.829365
13.173362
8.500619
8.075304
6.30557
4.803118
2.739479
13.173362
8.500619
8.075304
6.30557
4.803118
2.739479
0.731853
0.447401
0.299085
0.197049
0.126398
0.080573
2.976882
122.87316
14.409972
5.969822
5.680473
4.779165
0.591402
0.333997
0.161476
0.084493
40.75
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
19
12
12
2
2
1
1
22
-10
0.666667
-1.666667
0.166667
339.37201
0
0
0
0
0
0
0
339.37201
48.701771
37.648636
45.990231
0
12.353073
0
0
0
0
194.67828
0
40.498199
0
0.447259
0
42.899986
21.565664
147.97136
48.559429
20.071724
9.378205
7.98017
0
0
183
(6R)-2-amino-3,6-dimethyl-6-(2-phenylethyl)-5H-pyrimidin-4-one
{ "generated_text": "The molecule is a pyridine alkaloid that is nicotine lacking the methyl group on the pyrrolidine nitrogen. It has a role as a metabolite and a nicotinic acetylcholine receptor agonist. It is a pyridine alkaloid and a tertiary amino compound. It derives from a hydride of a nicotine." }
O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N
BACE_184
0
null
4.107905
387.51901
3.5523
3
3
9
28
1
1
2
97.32
64.417999
110.8561
46.959
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
0
1
1
0
0
0
0
0
1
0
0
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0
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1
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0
0
0
4
0
6
0
0
4
1
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0
3
2
0
1
0
0
0
1
3
0
0
0
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1
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0
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2
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0
0
0
0
0
0
0
0
0
0
19.0956
0
15.9087
0
0
15.6146
2.3043
0
0
4.3921
5.1704
0
0.8327
0
0
0
12
16.5261
0
0
0
0
0
3.3649
0
0
0
0
0
33.088299
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0
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3.9037
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0
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1.464
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0
0.8327
0
0
0
12
5.5087
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0
0
0
0
3.3649
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0
0
0
0
16.5441
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0
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0
0
0
0
0
0
0
138
330
157
326
40
18.087494
1.740933
1.907859
0.235131
2,501
6.616402
27.466253
16
3.240416
0.285206
5,725.7817
100.56859
144.49367
60.5
10,085
15,316
33.545918
9
9,806
22,194
178.64285
131
1,334
158
30.165815
5.798142
1.958087
782
387
13.821428
2.288265
17.393103
10.030879
8.074487
4.830496
3.344214
1.81051
0.621182
0.345892
0.201862
0.100635
0.059718
0.028738
2,119.1333
64.591042
5.79812
30
1.037677
7.5
3.555556
2.611111
1.467222
1.139445
0.435193
0.407986
0.265314
0.165941
0.194062
0.258621
0.088889
0.065278
0.039655
0.031651
0.0136
0.016999
0.011535
0.007902
0.010781
0.53413
12,873
59.788551
100.56859
82.752213
0
0
15.75
64
64
0
0
0
0
0
0
11
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,123.25
2,125.8057
2,123.6438
2,719.9712
2,882.4519
2.020576
2.018133
2.020201
1.579634
1.491212
18
9
1
1.705929
20.733841
13.247038
12.186696
9.075289
6.996667
4.815007
20.733841
13.247038
12.186696
9.075289
6.996667
4.615023
0.740494
0.456794
0.304667
0.189069
0.12494
0.079569
3.933022
218.87302
24.271107
11.4075
10.5625
9.888309
0.575425
0.315685
0.163847
0.091356
64.416664
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
29
11
11
2
2
1
1
20
-9
0.392857
-1.636364
0.181818
563.00067
0
0
0
0
0
0
0
563.00067
79.204277
42.341602
84.00029
0
21.073372
0
0
0
0
336.38116
0
51.657536
20.337006
0.447259
0
69.686523
23.089958
292.75009
37.512234
30.107586
19.414068
7.98017
10.018279
0
184
1-[[4-[[(4R)-2-amino-4-methyl-4-(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]methyl]-3-butylurea
{ "generated_text": "The molecule is an N-acylurea that is urea in which one of the hydrogens has been replaced by a N-[(1-cyclohexyl-3-hydroxypropyl)amino]-1-oxopropan-2-yl group. It is a N-acylurea, a member of ureas, a tertiary amino compound and a member of cyclopropanes." }
O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccccc1)=O
BACE_185
0
null
4.067019
323.36581
0.6616
3
2
4
24
2
2
4
72.010002
55.417999
86.790901
41.817001
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
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0
0
0
0
0
0
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0
0
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0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
3
0
0
9
1
0
0
2
3
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
2
1
0
0
0
0
0
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0
0
0
0
0
0
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0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6.223
0
0
31.2586
1.1177
0
0
2.1534
6.5908
0
0.5799
0
0
4.3092
0
4.7478
0
0
0
0
0
0
0
0
0
0
0
31.712999
7.9636
0
0
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0
0
0
0
2.0743
0
0
3.4732
1.1177
0
0
1.0767
2.1969
0
0.5799
0
0
4.3092
0
4.7478
0
0
0
0
0
0
0
0
0
0
0
15.8565
7.9636
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
132
331
160
332
39
18.375175
2.042553
2.150354
0.233284
1,404
5.086957
23.422281
21
2.709148
0.251675
24.392622
87.274902
113.7959
52
6,320
10,185
20.166666
8
6,739
17,222
117
85
768
88
26.568409
5.519558
1.923232
540
243
10.125
1.541667
13.196918
8.138247
6.425568
4.971354
3.221483
2.283382
0.549872
0.301417
0.164758
0.090388
0.04881
0.027183
1,086.1897
111.12268
4.319573
870
0.90425
5
3.555556
2.048611
1.131111
0.868611
0.377234
0.188421
0.205861
0.135008
0.05255
0.185185
0.091168
0.052528
0.034276
0.032171
0.015089
0.008972
0.011437
0.007942
0.003503
0.438769
5,527
54.904766
87.274902
73.055161
0
0
12.5
4
24
0
0
0
0
0
0
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
1,178.0714
1,178.6854
1,178.2981
1,549.4691
1,627.5187
1.562004
1.561191
1.561709
1.196906
1.141339
13
7
0.857143
1.33015
16.570704
11.688307
10.582492
9.467825
7.247085
5.5798
16.570704
11.688307
10.582492
9.467825
7.247085
5.053353
0.690446
0.4329
0.271346
0.172142
0.109804
0.068289
3.666553
202.68088
17.415638
7.318869
6.682446
5.310949
0.585913
0.355738
0.194546
0.112144
55.416668
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
27
19
22
4
1
0.25
4
43
-21
0.791667
-2.210526
0.052632
375.67953
15.337919
0
0
0
0
0
0
360.34161
8.65314
77.366707
85.458618
23.308952
2.646255
0
0
4.684363
0
173.56151
11.532897
35.876671
6.521303
0
0
68.639977
13.872508
31.048609
153.70279
13.159866
0.319971
7.98017
0
33.024784
185
benzyl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a tropan-3alpha-yl 3-hydroxy-2-phenylpropanoate." }
O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1
BACE_187
0
null
4.003051
296.32379
0.8771
5
0
2
22
2
2
4
82.620003
47.750999
80.689301
37.137001
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
0
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0
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0
3
0
0
7
1
0
0
1
3
0
1
0
1
0
0
0
0
0
0
1
2
0
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0
0
6.6158
0
0
23.102699
1.0708
0
0
1.2822
6.5756
0
0.6861
0
8.9689
0
0
0
0
0
0
6.5337
10.8376
0
0
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0
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16.0298
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0
0
2.2053
0
0
3.3004
1.0708
0
0
1.2822
2.1919
0
0.6861
0
8.9689
0
0
0
0
0
0
6.5337
5.4188
0
0
0
0
0
0
0
8.0149
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
320
148
330
37
17.276564
2.112
2.193061
0.240587
990
4.285714
21.137342
20
2.430832
0.225939
10.677078
79.654366
98.598267
48
4,510
7,587
14.181818
7
4,792
13,272
90
63
594
66
19.960752
2.146646
1.700416
390
175
7.954546
1.14876
11.97561
7.235055
5.513662
4.258493
3.050703
1.729608
0.544346
0.289402
0.153157
0.0835
0.045533
0.022758
716.87354
79.597809
2.997176
1,044
0.868207
4.5
2.888889
1.791667
0.849444
0.778056
0.38449
0.16323
0.099033
0.0525
0.012346
0.18
0.080247
0.048423
0.024984
0.025935
0.01602
0.008161
0.006602
0.006563
0.006173
0.396936
3,219
51.054619
79.654366
68.151817
0
0
11.5
36
47
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
785.16669
785.61414
785.26233
935.74615
972.08179
1.860905
1.85995
1.860703
1.59739
1.545818
10
5
1
1.482662
14.993353
10.777623
9.742566
8.517572
7.329808
5.167497
14.993353
10.777623
9.742566
8.517572
7.329808
4.911754
0.681516
0.431105
0.270627
0.167011
0.1094
0.06918
3.409032
186.52342
15.5232
6.481482
5.551498
4.573333
0.580628
0.353987
0.209816
0.119944
47.75
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
22
25
21
23
4
2
0.5
2
44
-21
0.954545
-2
0.095238
332.62247
19.116322
0
0
0
0
0
0
313.50613
31.95787
11.623604
81.245964
50.712078
14.309401
13.263793
0
0
0
129.50975
19.756201
12.853045
28.590353
0
0
25.739992
13.18258
57.001637
126.19743
39.542194
0
9.75903
0
0
187
(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine
{ "generated_text": "The molecule is a member of the class of imidazopyridines that is (4aS,8aR)-4,4a,5,6,7,8,8a,9-octahydro-1H-imidazo[4,5-c]pyridine substituted at position 1 by a 4-amino-5-cyclopropylnaphthalen-1-yl group and at position 6 by a pyrimidin-4-yl group. It is an inhibitor of type 1 (P 3CMP) signaling. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an imidazopyridine, a member of ureas, a monocarboxylic acid amide, an aromatic amine and a member of cyclopropanes." }
[NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1
BACE_188
0
null
4
327.4024
1.4339
2
0
3
25
1
1
4
65.239998
49.251999
97.589897
48.525002
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
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
13
0
0
0
2
4
0
1
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.586
0
0
0
0
46.337601
0
0
0
4.6677
9.6667
0
1.1575
0
9.9628
0
0
0
0
0
0
7.185
5.7802
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.586
0
0
0
0
3.5644
0
0
0
2.3338
2.4167
0
1.1575
0
9.9628
0
0
0
0
0
0
7.185
5.7802
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
136
305
162
350
40
19.068323
2.040816
2.144128
0.229004
1,505
5.016667
24.041397
21
2.739471
0.235502
25.337719
93.404594
119.26077
52
6,729
10,443
21.087999
8
7,151
16,900
120.4
85
885
85
13.276877
2.237895
1.839805
546
248
9.92
1.5296
13.977331
8.228355
6.25983
4.435381
3.00928
1.695555
0.559093
0.29387
0.156496
0.082137
0.044254
0.02202
1,125
110.74055
3.667233
1,080
0.881609
5
3.333333
2.041667
1.242222
1.1325
0.457234
0.25698
0.230048
0.094691
0.020712
0.178571
0.083333
0.051042
0.033574
0.031458
0.014749
0.009884
0.010955
0.005918
0.001726
0.419485
5,744
57.845314
93.404594
74.484169
0
0
12
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
0
0
0
0
0
0
0
0
0
1,140.5238
1,141.2952
1,140.6385
1,313.5682
1,361.4
1.831031
1.829767
1.830843
1.586438
1.530263
13
7
0.857143
1.391755
17.277811
12.155615
11.123206
9.493397
7.79778
5.229004
17.277811
12.155615
11.123206
9.493397
7.79778
4.973261
0.691112
0.434129
0.27808
0.175804
0.114673
0.069073
3.705431
215.56172
18.367348
7.935
7.26
5.829796
0.583048
0.345904
0.19284
0.11079
51.75
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
28
23
23
4
4
1
1
42
-19
0.92
-1.652174
0.173913
386.12775
5.244615
0
0
0
0
0
0
380.88315
28.403383
94.379974
75.14566
18.319408
18.623276
0
0
0
0
151.25604
0
9.441768
27.804478
0
0
68.639977
27.69632
71.981972
139.90804
20.071724
4.724575
0
3.527008
12.331894
188
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole It is a conjugate acid of a (S)-sertaconazole. It is an enantiomer of an arasertaconazole(1+)." }
O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1
BACE_190
0
null
3.943095
317.35959
-1.0807
4
2
3
23
2
2
4
81.239998
53.084
80.653801
36.096001
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
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
6
0
0
4
2
0
0
2
2
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.537
0
0
14.0813
2.7748
0
0
2.4308
4.419
0
0.6449
0
0
4.4322
0
4.8158
0
0
0
0
0
0
0
0
0
0
0
32.410198
16.9072
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.4228
0
0
3.5203
1.3874
0
0
1.2154
2.2095
0
0.6449
0
0
4.4322
0
4.8158
0
0
0
0
0
0
0
0
0
0
0
16.205099
8.4536
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
327
156
314
38
17.682028
2.044445
2.157141
0.237812
1,195
4.72332
22.340836
21
2.653147
0.242254
22.135944
83.394592
106.33759
51
5,408
8,716
17.63327
8
5,754
14,714
103.91304
76
642
76
30.613304
5.51368
1.869485
476
214
9.304348
1.42155
12.917086
8.214884
6.580876
5.198584
3.431218
2.3366
0.561612
0.315957
0.173181
0.09627
0.051988
0.027817
896.55634
95.475204
3.715173
870
0.947871
5
3.333333
2.173611
1.291111
0.705278
0.365079
0.26566
0.189736
0.062508
0.032854
0.192308
0.087719
0.0572
0.039125
0.026121
0.015212
0.013982
0.010541
0.004167
0.003285
0.446375
4,354
53.010006
83.394592
70.963409
0
0
12.5
4
41
0
0
0
0
0
0
34
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,039.1428
1,039.7313
1,039.3607
1,396.1815
1,471.1736
1.585421
1.584543
1.585105
1.200118
1.142338
12
6
1
1.391777
15.863597
11.188307
10.240844
9.142686
7.178049
5.485654
15.863597
11.188307
10.240844
9.142686
7.178049
4.959207
0.689722
0.43032
0.269496
0.169309
0.108758
0.067016
3.535323
194.83687
16.467455
6.718837
6.094183
4.810528
0.588199
0.358424
0.200652
0.115068
53.083332
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
26
19
22
4
1
0.25
4
43
-21
0.826087
-2.210526
0.052632
380.03079
15.337919
0
0
0
0
0
0
364.69287
25.65509
34.466724
95.462852
23.308952
0
0
0
4.684363
0
196.4528
21.537132
35.876671
6.521303
0
0
25.739992
20.124977
88.552925
127.193
13.159866
0.319971
7.98017
0
33.024784
190
oxan-4-yl (2'R,3S)-2-oxospiro[1H-indole-3,4'-pyrrolidin-1-ium]-2'-carboxylate
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium." }
O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N
BACE_191
0
null
3.886057
254.2872
1.7381
2
3
3
19
0
0
3
87.559998
44.001999
75.263802
34.915001
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
1
1
1
0
0
1
0
0
0
1
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
6
0
0
0
1
3
2
0
0
1
0
0
0
2
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6455
0
0
20.298599
0
0
0
0.6412
5.5512
4.3806
0
0
8.4911
0
0
0
8.8162
0
0
0
5.747
0
0
0
0
0
0
13.6182
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.3227
0
0
3.3831
0
0
0
0.6412
1.8504
2.1903
0
0
8.4911
0
0
0
4.4081
0
0
0
5.747
0
0
0
0
0
0
13.6182
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
100
260
115
274
25
14.216292
2
2.113248
0.26522
773
4.520468
19.200066
15
2.439268
0.283098
26.608269
60.080158
83.295845
41
3,462
5,892
12.177285
6
3,612
10,147
81.368423
61
387
41
15.86307
4.281977
1.872852
340
156
8.210527
1.274238
10.311128
6.123188
4.521243
3.102283
2.012887
1.237907
0.542691
0.29158
0.155905
0.086175
0.046811
0.027509
595.93103
51.805111
3.988645
174
0.874741
4.5
1.555556
1.194444
0.941667
0.205
0.259637
0.195295
0.140353
0.117492
0.044691
0.214286
0.05364
0.047778
0.047083
0.013667
0.017309
0.012206
0.010025
0.011749
0.007449
0.427743
2,730
39.839249
60.080158
57.357704
0
0
10
31
19
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
587.03571
587.38306
587.09192
672.74609
695.61731
1.845973
1.844999
1.845818
1.640896
1.594487
10
5
1
1.418927
13.242276
9.20351
8.490967
6.657591
5.41128
3.64466
13.242276
9.20351
8.490967
6.657591
5.41128
3.258577
0.696962
0.438262
0.292792
0.184933
0.125844
0.081464
3.264022
136.00476
13.959184
6.185494
7.3728
4.544444
0.581203
0.323971
0.179528
0.093749
44
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19
21
15
17
3
1
0.333333
3
33
-16
0.789474
-2.133333
0.066667
292.63733
0
0
0
0
0
0
0
292.63733
8.328649
62.657139
89.831963
10.921895
4.602582
0
9.286378
0
0
107.00871
5.773128
36.56451
9.441768
0
0
17.159994
30.091227
72.618034
64.572937
20.071724
29.439884
0
6.904104
0
191
2-amino-4-[2-(1H-indol-6-yl)ethyl]-1H-pyrimidin-6-one
{ "generated_text": "The molecule is a member of the class of pyrimidopyridazines that is 1,2-dihydropyrimido[2,3-d]pyridazin-6-amine carrying additional methyl, amino and phenyl substituents at positions 2, 5 and 6 respectively. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process. It has a role as an antifungal agrochemical. It is a pyrimidopyridazine, a primary amino compound and an aromatic amine." }
o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C
BACE_193
0
null
3.60206
322.4241
1.9561
2
1
7
24
1
1
3
56.490002
48.501999
94.582497
46.264999
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
4
0
0
10
0
0
0
0
5
0
0
0
1
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9104
0
11.2869
0
0
37.5009
0
0
0
0
13.0987
0
0
0
9.4171
0
0
0
0
0
3
0
5.9634
0
0
0
0
0
0
0
0
7.7209
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9104
0
2.8217
0
0
3.7501
0
0
0
0
2.6197
0
0
0
9.4171
0
0
0
0
0
3
0
5.9634
0
0
0
0
0
0
0
0
7.7209
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
120
273
135
287
30
17.682028
2
2.089137
0.237812
1,580
5.724638
24.00835
15
2.89208
0.283837
26.210686
81.232445
116.67136
50.5
6,863
10,539
22.666666
6
7,155
16,588
131.66667
97
832
78
12.101158
1.925744
1.031222
563
263
10.958333
1.881944
14.034742
8.313679
6.257741
4.162514
2.800768
1.637276
0.584781
0.319757
0.184051
0.101525
0.060886
0.034836
1,347.1666
93.660698
5.346003
180
0.959271
4.5
1.777778
1.347222
0.759444
0.625278
0.250567
0.218785
0.163769
0.096875
0.057241
0.173077
0.052288
0.044907
0.028128
0.024049
0.009637
0.008751
0.007799
0.006055
0.004403
0.35469
6,927
50.487522
81.232445
72.569031
0
0
12.25
20
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,297.9762
1,298.8176
1,298.1224
1,523.103
1,581.5029
1.643131
1.642124
1.642958
1.417204
1.368784
14
7
1
1.354206
16.777811
11.70351
10.224886
8.072386
6.053277
4.123144
16.777811
11.70351
10.224886
8.072386
6.053277
3.631562
0.699075
0.450135
0.300732
0.196887
0.131593
0.086466
3.803913
179.73438
18.781065
9.629758
11.293333
7.535713
0.566865
0.316848
0.168486
0.087306
48.5
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
26
17
17
3
3
1
1
31
-14
0.708333
-1.647059
0.176471
432.31732
-3.499548
0
0
0
0
0
0
435.81686
29.4995
81.493027
63.369698
30.989069
7.938765
0
5.371893
0
7.026261
206.62912
5.261991
12.853045
9.441768
0
0
42.899986
39.361153
57.397919
175.26999
72.127693
5.371893
0
0
12.331894
193
[3-[2-(2-aminopyridin-3-yl)ethyl]phenyl]methyl-(furan-2-ylmethyl)-methylazanium
{ "generated_text": "The molecule is a tertiary amine in which the substituents on nitrogen are methyl (three) and 2-methylpropyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyridines." }
n1cccc(NCc2ccccc2)c1N
BACE_194
0
null
3.508638
199.25169
1.8668
1
2
3
15
0
0
2
50.939999
32.000999
63.721401
29.906
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
8
0
0
0
0
3
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.242
0
0
27.2456
0
0
0
0
6.1
0
0
0
8.7881
0
0
5.3377
0
0
0
0
5.5069
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.242
0
0
3.4057
0
0
0
0
2.0333
0
0
0
8.7881
0
0
5.3377
0
0
0
0
5.5069
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
72
174
80
185
18
10.920456
2
2.070998
0.302607
404
3.847619
15.481427
9
2.199581
0.304762
7.874008
41.364681
59.562088
31.5
1,768
2,855
8.124444
3
1,760
4,394
53.866665
40
208
31
7.268733
1.711093
1.131082
227
108
7.2
1.013333
8.350473
4.843613
3.275355
2.16432
1.360149
0.593441
0.556698
0.302726
0.163768
0.09018
0.050376
0.028259
326.66666
18.312099
3.520747
36
0.908177
2
1.333333
0.4375
0.413333
0.291667
0.083265
0.071181
0.052658
0
0
0.125
0.066667
0.024306
0.034444
0.026515
0.006939
0.007118
0.010532
0
0
0.30152
1,226
28.689682
41.364681
45.357964
0
0
7.75
8
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
307.5238
307.91986
307.58273
396.37396
420.93332
2.172772
2.169934
2.172349
1.68215
1.583865
9
5
0.8
1.665852
10.510225
7.360173
6.103207
4.95957
3.747508
1.943639
10.510225
7.360173
6.103207
4.95957
3.747508
1.943639
0.700682
0.460011
0.30516
0.206649
0.138797
0.092554
2.870132
90.033455
11.484375
5.915
6.222222
4.528672
0.555873
0.314318
0.158164
0.081635
32
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15
16
12
12
2
2
1
1
22
-10
0.8
-1.666667
0.166667
258.70862
0
0
0
0
0
0
0
258.70862
6.176333
72.913025
57.090511
10.921895
2.646255
4.684363
0
0
7.026261
97.249977
0
19.632048
9.441768
0
0
42.899986
19.80625
39.013111
90.781616
37.133846
0
0
0
0
194
3-N-benzylpyridine-2,3-diamine
{ "generated_text": "The molecule is a tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 1-methyl-1H-indol-3-yl group. It has a role as a sedative and an antiemetic. It is a member of indoles and a tertiary amine." }
Fc1ccc(cc1)CC1CC[NH2+]CC1
BACE_196
0
null
3.30103
194.26849
1.4164
0
1
2
14
0
0
2
16.610001
30.167
54.5956
25.580999
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
4
1
0
0
0
2
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
16.4055
0
0
13.3112
2.6523
0
0
0
3.6429
0
0
0
0
5.068
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.599
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.2811
0
0
3.3278
2.6523
0
0
0
1.8214
0
0
0
0
5.068
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.599
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
68
155
75
140
16
10.227308
2
2.076164
0.312694
329
3.615385
14.437619
9
2.270942
0.308574
8.124039
37.626587
53.658516
30
1,451
2,231
7.142857
3
1,435
3,172
47
35
168
30
10.072762
4.660229
1.800252
206
98
7
1
8.3776
5.405144
4.139991
2.995713
2.153729
1.040777
0.5984
0.360343
0.217894
0.136169
0.082836
0.047308
248.83333
14.911697
2.951958
36
1.081029
2.5
0.888889
0.4375
0.493333
0.069444
0.16
0.111111
0.037037
0.015625
0
0.166667
0.046784
0.027344
0.044848
0.006313
0.017778
0.018519
0.012346
0.015625
0
0.356223
953
26.581745
37.626587
42.426044
0
0
7.5
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
281.95239
282.25949
281.5119
316.05457
328.4772
1.958834
1.957269
1.961052
1.801053
1.751586
9
5
0.8
1.684842
9.803119
6.843337
5.865636
4.52684
3.459064
1.997007
9.803119
6.843337
5.865636
4.52684
3.459064
1.997007
0.700223
0.456222
0.308718
0.205765
0.133041
0.090773
2.75776
82.291832
10.458692
5.143445
6.139281
3.842408
0.559524
0.302223
0.155255
0.091789
30.166666
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14
15
12
12
2
2
1
1
22
-10
0.857143
-1.666667
0.166667
275.02563
1.780932
0
0
0
0
0
0
273.24469
26.35972
34.319988
24.663788
0
2.646255
5.680174
0
0
17.775217
163.58049
1.780932
0
17.775217
0
0
17.159994
22.563574
85.600815
99.801132
5.680174
0
0
0
24.663788
196
4-[(4-fluorophenyl)methyl]piperidin-1-ium
{ "generated_text": "The molecule is an ammonium ion derivative and a member of pyrrolidines. It is a conjugate acid of a pyrrolidinium ion. It derives from a hydride of a pyrrolidine." }
O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N
BACE_197
0
null
3.208309
241.28841
2.3411
2
1
2
18
2
2
3
60.91
40.834
70.988701
32.602001
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
6
2
0
0
1
3
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
3.5964
0
2.5541
0
0
20.9524
3.2944
0
0
0.8606
5.9338
0
0
0
8.8819
0
0
0
0
0
0
0
6.0351
0
0
2.6899
0
0
0
14.339
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5964
0
2.5541
0
0
3.4921
1.6472
0
0
0.8606
1.9779
0
0
0
8.8819
0
0
0
0
0
0
0
6.0351
0
0
2.6899
0
0
0
14.339
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
98
236
118
250
27
13.235463
1.928572
2.086115
0.274872
628
4.104575
17.989639
16
2.441069
0.269405
59.253693
56.496033
76.092484
38.5
2,798
4,528
11.555555
7
2,843
7,229
69.777779
51
338
45
16.080099
4.679013
1.753508
303
141
7.833334
1.203704
10.205935
6.049654
4.795832
3.554728
2.370421
1.558338
0.566996
0.302483
0.165374
0.093545
0.050434
0.029403
477.5
43.698402
3.194902
108
0.907448
3.5
2.333333
1.576389
1.045556
0.427222
0.259637
0.236111
0.123457
0.06125
0.012346
0.175
0.089744
0.058385
0.052278
0.025131
0.018546
0.018162
0.012346
0.01225
0.012346
0.46184
2,013
37.838024
56.496033
53.884506
0
0
9.25
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
486.75595
487.1008
486.81152
571.47681
594.12006
1.96654
1.965227
1.966331
1.699791
1.641699
10
5
1
1.540276
12.698306
8.664703
8.00667
6.827142
5.159244
3.432147
12.698306
8.664703
8.00667
6.38831
5.159244
3.341425
0.705461
0.433235
0.276092
0.182523
0.109771
0.065518
3.10446
130.39993
13.005
6.43787
5.26749
4.651361
0.59246
0.356243
0.18658
0.107303
40.833332
1
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18
20
15
15
3
3
1
1
27
-12
0.833333
-1.6
0.2
290.04868
0
0
0
0
0
0
0
290.04868
13.383018
71.237137
47.451828
0
2.34534
0
4.988153
0
0
150.64319
0
30.490465
9.441768
0
0
42.899986
5.403579
95.907784
69.561089
20.071724
9.368159
0
6.904104
0
197
2-amino-3-methyl-6-[(1S,2R)-2-phenylcyclopropyl]pyrimidin-4-one
{ "generated_text": "The molecule is a member of the class of pyridines that is pyridine which is substituted by a (2-amino-4-cyclopropyl)(hydroxy)methyl group at position 2 and by a pyridin-4-yl group at position 5. It is a metabolite of physostigmine and causes neuronal cell death by a mechanism involving loss of cell ATP. It has a role as an opioid analgesic and a human xenobiotic metabolite. It is a member of pyridines, a member of cyclopropanes, an aromatic amine and a primary amino compound." }
Clc1cc(ccc1)CN1C(=O)C(NC1=N)(C)C
BACE_198
0
null
3.154902
251.7121
2.1441
2
1
2
17
0
0
2
56.189999
42.028999
66.623299
29.625999
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
1
0
0
4
0
0
0
2
2
0
1
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.079001
0
1.7787
0
0
12.7894
0
0
0
2.3341
3.6047
0
0.5093
0
0
0
10
4.9451
0
0
0
0
0
2.8529
0
0
0
0
0
15.2122
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.2551
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.0395
0
1.7787
0
0
3.1973
0
0
0
1.1671
1.8023
0
0.5093
0
0
0
10
4.9451
0
0
0
0
0
2.8529
0
0
0
0
0
15.2122
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.2551
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
90
215.60493
105
223.11111
25
11.038239
1.714286
1.914216
0.300989
511
3.757353
16.811506
14
2.1163
0.257825
159.21056
52.414288
69.356506
36.833332
2,164
3,453.3333
9.301038
7
2,061
5,035.5557
60.117645
43
291
37
19.804129
5.01637
1.948752
229
112
6.588235
0.955017
9.749934
5.331468
4.619825
2.710351
1.712842
0.914524
0.573526
0.296193
0.171105
0.082132
0.046293
0.023449
412.20001
20.464563
2.982334
30
0.888578
5.5
2.666667
2.236111
0.742222
0.500278
0.383719
0.252622
0.040816
0
0
0.305556
0.098765
0.089444
0.041235
0.031267
0.023982
0.021052
0.010204
0
0
0.621506
1,485
35.334919
52.414288
52.351913
0
0
9.166667
6
9
0
0
0
19
0
0
0
0
0
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
407.12326
414.61938
406.97522
535.97815
565.60687
2.402838
2.370212
2.403342
1.822724
1.723163
8
4
1
1.939949
13.129392
8.187359
8.404273
6.36655
4.831134
2.993206
12.629392
7.898684
7.996024
6.104361
4.562405
2.627258
0.742905
0.438816
0.296149
0.184981
0.123308
0.077272
2.797127
117.09349
13.877605
5.214804
5.306817
4.257
0.607423
0.34419
0.170864
0.091636
42.027779
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
17
18
11
11
2
2
1
1
20
-9
0.647059
-1.636364
0.181818
296.1254
0
0
0
0
0
0
0
296.1254
34.014042
28.7836
45.990231
0
18.427116
1.91697
0
0
0
166.99344
0
33.719196
6.779002
0.447259
0
44.06707
40.417698
95.752838
37.512234
10.035862
19.414068
7.98017
0
0
198
2-amino-3-[(3-chlorophenyl)methyl]-5,5-dimethylimidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrimidones, the structure of which is that of perhydropyrimidine substituted at C-2, -4, -5 and -6 by methyl groups. It has a role as a hyperglycemic agent and a metabolite. It derives from a barbituric acid." }
Clc1cc2nc(n(c2cc1)CCCO)N
BACE_199
0
null
3.113509
225.6748
1.4887
2
2
3
15
0
0
2
64.07
36.278999
58.8172
27.117001
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
1
0
0
1
0
0
0
0
0
0
0
1
0
0
1
0
0
1
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
3
0
0
3
0
0
0
0
2
2
0
0
1
0
0
0
0
0
0
0
1
0
0
1
0
0
1
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
6.3445
0
0
9.0754
0
0
0
0
2.8471
3.5454
0
0
8.843
0
0
0
0
0
0
0
5.5431
0
0
3.3217
0
0
13.2692
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.0072
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.1148
0
0
3.0251
0
0
0
0
1.4235
1.7727
0
0
8.843
0
0
0
0
0
0
0
5.5431
0
0
3.3217
0
0
13.2692
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.0072
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
76
187.60493
89
196.11111
21
10.345092
1.836735
1.993063
0.310909
363
3.457143
14.967963
11
2.232263
0.270969
27.549955
43.282539
57.821026
32.833332
1,548
2,543.6667
9.093333
5
1,449
3,761.4443
48.400002
35
201
40
14.985487
2.776486
1.354461
205
100
6.666667
1.111111
8.150327
4.742574
3.331837
2.279639
1.485385
0.901746
0.543355
0.296411
0.151447
0.078608
0.04244
0.02147
278.96552
15.638095
2.286383
29
0.889233
3
1.777778
1.576389
0.693333
0.496944
0.15678
0.074653
0.0451
0
0
0.1875
0.080808
0.075066
0.040784
0.038226
0.01742
0.018663
0.02255
0
0
0.481018
991
30.049206
43.282539
48.434185
0
0
8.166667
6
16
0
0
0
15
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
261.7269
268.17938
261.58499
356.61023
376.95929
2.739814
2.688345
2.740841
2.034555
1.923272
9
5
0.8
1.941302
11.336499
7.508221
6.769476
5.411995
4.289998
3.315644
10.836499
7.219545
6.361228
5.149807
4.055289
2.846911
0.722433
0.451222
0.289147
0.17758
0.115865
0.076944
2.693538
96.935982
11.927259
5.190495
4.871928
4.127225
0.568095
0.331181
0.189561
0.117648
36.277779
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15
16
9
11
2
0
0
0
22
-11
0.6
-2.444444
0
255.20023
0
0
0
0
0
0
0
255.20023
17.748007
55.231537
37.70182
0
9.067244
1.91697
8.59645
0
0
124.93819
16.337582
12.853045
9.441768
0
0
26.907076
30.189354
59.045383
62.797802
20.071724
9.368159
8.188327
0
0
199
3-(2-amino-5-chlorobenzimidazol-1-yl)propan-1-ol
{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 2-hydroxyethyl group at position 5. It has a role as a metabolite. It is a member of pyrazoles and a primary alcohol. It derives from a hydride of a 1H-pyrazole." }
Clc1cc(ccc1)CCc1cccnc1N
BACE_201
0
null
3
232.70869
3.5698
1
1
3
16
0
0
2
38.91
34.778999
68.057999
32.360001
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
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
2
0
0
7
0
0
0
0
4
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9948
0
0
23.410601
0
0
0
0
8.2609
0
0
0
8.965
0
0
0
0
0
0
0
5.6438
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3173
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.4974
0
0
3.3444
0
0
0
0
2.0652
0
0
0
8.965
0
0
0
0
0
0
0
5.6438
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3173
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
78
169.60493
87
182.11111
20
11.325921
1.92
2.029664
0.297141
481
4.008333
16.392693
10
2.227217
0.296917
16.031219
45.669842
65.296852
33.333332
2,077
3,149
9.125
4
2,053
4,538.3335
60.125
45
242
32
9.445084
1.809719
1.051363
244
117
7.3125
1.0625
8.858193
5.193279
3.677687
2.49814
1.633696
0.799509
0.553637
0.305487
0.167168
0.096082
0.054457
0.033313
391.16666
20.598007
3.648696
36
0.916461
3
1.555556
0.75
0.604444
0.291667
0.124082
0.164931
0.07357
0.015625
0
0.176471
0.070707
0.0375
0.043175
0.024306
0.009545
0.013744
0.009196
0.007813
0
0.392456
1,510
31.180952
45.669842
50.442348
0
0
7.916667
2
0
0
0
0
16
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
378.05603
384.72842
377.86063
412.67233
417.31009
2.119484
2.092836
2.120273
1.973864
1.954481
9
5
0.8
1.690336
11.880469
8.042695
7.145222
5.542011
4.362336
2.383762
11.380469
7.75402
6.736974
5.279823
4.093607
2.206986
0.711279
0.456119
0.306226
0.20307
0.136454
0.091958
2.923018
99.681709
12.901053
6.405054
6.719933
5.164496
0.566964
0.316084
0.158946
0.080989
34.777779
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
16
17
12
12
2
2
1
1
22
-10
0.75
-1.666667
0.166667
273.40475
0
0
0
0
0
0
0
273.40475
8.328649
64.333031
40.27565
10.921895
5.29251
1.91697
0
0
7.026261
135.30978
0
12.853045
9.441768
0
0
52.647068
39.361153
56.668633
75.335098
27.097986
0
0
0
0
201
3-[2-(3-chlorophenyl)ethyl]pyridin-2-amine
{ "generated_text": "The molecule is a member of the class of cyclohexanols carrying a single amino substituent at position 1. It is a member of cyclohexanols and a primary amino compound." }
n1ccc2c(cccc2)c1N
BACE_202
0
null
3
144.1732
1.383
1
1
0
11
0
0
2
38.91
24.000999
45.3652
22.153999
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
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
1
2
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
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0
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0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
18.9247
0
0
0
0
1.4259
3.8859
0
0
8.3799
0
0
0
0
0
0
0
5.2287
0
0
0
0
0
0
0
0
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0
0
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0
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0
0
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0
0
0
0
0
0
0
0
0
3.1541
0
0
0
0
1.4259
1.943
0
0
8.3799
0
0
0
0
0
0
0
5.2287
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
56
136
65
151
15
8.147867
2
2.097435
0.350331
140
2.545455
10.699553
9
1.494919
0.266598
5.656854
27.85
35.477543
23
655
1,106
3.223141
3
618
1,621
25.454546
19
71
12
5.302778
1.645093
1.066574
99
47
4.272728
0.661157
5.988666
3.46984
2.417328
1.704459
1.143019
0.485054
0.544424
0.289153
0.151083
0.081165
0.043962
0.024253
89.714287
6.780347
1.074945
35
0.86746
1.5
1.333333
0.6875
0.435556
0.0625
0
0
0
0
0
0.125
0.083333
0.045833
0.048395
0.020833
0
0
0
0
0
0.323395
285
20.933332
27.85
33.00486
0
0
5.5
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
93.14286
93.206848
93.152382
107.49856
111.46667
3.010952
3.009101
3.010676
2.656371
2.575504
5
3
0.666667
1.993176
7.681799
5.37701
4.616579
3.933154
3.259983
1.756504
7.681799
5.37701
4.616579
3.933154
3.259983
1.756504
0.698345
0.448084
0.288536
0.187293
0.125384
0.087825
2.323821
62.49115
7.638889
3.164063
2.844445
2.197266
0.569372
0.341873
0.188031
0.094232
24
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11
12
10
12
2
0
0
0
24
-12
0.909091
-2.4
0
171.70027
17.562586
0
0
0
0
0
0
154.1377
0
47.173035
40.27565
28.484482
1.956327
0
0
0
0
53.810783
0
12.853045
9.441768
0
0
34.319988
10.536325
12.878222
64.572937
27.097986
0
0
0
0
202
isoquinolin-1-amine
{ "generated_text": "The molecule is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine." }
n1c2c(ccc1N)cccc2
BACE_203
0
null
3
144.1732
1.8115
1
1
0
11
0
0
2
38.91
24.000999
44.993198
22.153999
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
0
0
0
0
1
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
1
2
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.0119
0
0
0
0
1.4267
3.6861
0
0
8.2595
0
0
0
0
0
0
0
5.3466
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.1686
0
0
0
0
1.4267
1.8431
0
0
8.2595
0
0
0
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0
5.3466
0
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0
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0
0
0
0
56
136
64
152
14
8.147867
2
2.097435
0.350331
144
2.618182
10.797481
9
1.823068
0.277533
6
27.633333
35.775242
23
672
1,129
3.322314
3
638
1,649
26.181818
20
68
15
5.36367
1.512761
1.093796
108
51
4.636364
0.760331
5.988666
3.473923
2.428818
1.619958
1.081796
0.498266
0.544424
0.289494
0.151801
0.080998
0.043272
0.023727
91.14286
6.888315
1.207208
35
0.868481
2
1.111111
0.4375
0.555556
0.083333
0.04
0
0
0
0
0.166667
0.069444
0.03125
0.069444
0.020833
0.04
0
0
0
0
0.397639
305
20.780952
27.633333
32.857964
0
0
5.5
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
94.095238
94.190353
94.10939
115.43479
121.33334
2.978583
2.975702
2.978154
2.458862
2.348665
6
3
1
1.932319
7.681799
5.360173
4.722841
3.801872
3.108069
1.852729
7.681799
5.360173
4.722841
3.801872
3.108069
1.852729
0.698345
0.446681
0.295178
0.190094
0.124323
0.088225
2.344393
61.877869
7.638889
3.164063
3.265306
2.197266
0.570563
0.324663
0.1773
0.101298
24
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11
12
10
12
2
0
0
0
24
-12
0.909091
-2.4
0
171.70027
0
0
0
0
0
0
0
171.70027
0
64.333031
29.513493
0
1.956327
0
4.298225
0
7.026261
64.572937
0
12.853045
9.441768
0
0
25.739992
25.739992
1.956327
68.871162
27.097986
0
0
0
0
203
quinolin-2-amine
{ "generated_text": "The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by an amino group at position 1 and a methyl group at position 4. It has a role as a neurotoxin. It is a primary amino compound and a tetrahydropyridine." }
OC(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)CO)CCC(=O)[O-])C(C)C)CC(=O)N)CC(C)C)CC(C(=O)NC(C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C)C
BACE_231
1
null
10.522879
1,350.4733
-3.9501
12
15
40
97
0
12
5
525.06
275.00201
335.81812
148.005
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
1
1
0
0
1
1
0
0
0
0
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0
0
1
1
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0
1
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15
14
0
0
13
3
4
0
1
1
0
0
9
2
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2
10
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0
28.502001
0
17.8356
0
0
53.6022
9.1504
0
0
7.221
6.9911
9.0398
0
8.42
10.1531
0
0
51.710201
10.9238
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36.496498
197.4346
0
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46.211601
62.797501
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4.7503
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0
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0.5555
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0
8.42
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0
0
5.7456
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0
0
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0
0
18.248301
19.7435
0
0
15.4039
20.932501
0
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0
480
1,446
547
1,263
149
62.999264
1.737313
1.914539
0.125989
71,522
15.361255
72.188347
49
4.323097
0.186222
388,000,000,000,000,000
581.6908
705.80597
218.5
296,100
518,719
255.2252
34
305,013
935,012
1,474.6804
1,054
40,806
1,120
219.64426
7.257963
3.322736
6,346
3,048
31.42268
5.03688
54.732189
31.735069
24.783628
16.080723
10.420991
6.732323
0.564249
0.314209
0.178299
0.095719
0.053441
0.029144
69,967.992
2,455.8259
15.893091
5,046
0.942626
24
12.444445
6.895834
6.505556
4.458611
3.142222
3.084219
2.28499
1.503457
1.502708
0.237624
0.089528
0.046281
0.041174
0.024633
0.016803
0.016064
0.011146
0.007593
0.007993
0.490847
787,536
247.6337
581.6908
290.75412
0
0
58.75
1,056
3,387
0
0
0
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2,323
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64,440.191
64,528.855
64,453.938
85,287.125
90,948.875
1.338598
1.336731
1.338311
1.010475
0.94728
41
21
0.952381
1.210186
71.792862
45.845371
42.446686
32.031887
23.777504
18.526358
71.792862
45.845371
42.446686
32.031887
23.777504
17.920858
0.740133
0.453915
0.305372
0.190666
0.121936
0.08109
8.304133
1,252.0002
87.633759
44.8424
38.208008
40.512455
0.582757
0.325394
0.164365
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269
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2
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97
101
24
28
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1
0.2
5
55
-27
0.247423
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0.041667
1,734.2042
82.471603
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0
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0
0
0
1,651.7325
267.75031
144.81696
547.73535
21.84379
11.851419
0
8.59645
0
0
731.60992
181.10986
199.01541
54.232014
0
0
145.90858
67.045227
513.69122
297.96426
121.6719
28.371866
80.218018
7.98017
36.995682
231
None
{ "generated_text": "The molecule is a peptide anion that is the conjugate base of pyroglutamyloxymethyl-L-ornithine, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a pyroglutamyloxymethyl-L-ornithine." }
S(=O)(=O)(CC(NC(OCn1nc(cc1C)C)=O)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCC(C)C)C)CC(C)C)C
BACE_232
1
null
9.522879
658.85022
2.1491
8
5
19
45
0
6
1
206.2
117.583
170.2821
69.700996
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3.6202
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1.292
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216
598.02368
238
475.30768
62
26.183245
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0.195429
8,439
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39.84306
21
3.49744
0.220493
1,300,000,000
198.44333
265.76999
99.666664
32,990
53,103.848
64.420738
17
31,708
81,299
375.06668
259
5,223
277
85.807991
6.328479
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1,484
754
16.755556
2.616296
28.638172
16.135956
13.894581
7.334432
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3.027229
0.636404
0.358577
0.220549
0.109469
0.063589
0.0344
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0
8.00607
5
1.07573
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5.777778
3.916667
3.245
1.944444
1.376417
1.1875
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0.624691
0.638512
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0.063172
0.047721
0.025585
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0.016964
0.012943
0.008924
0.010135
0.608359
51,869
102.18651
198.44333
140.88385
0
0
27.777779
127
370
45
0
0
0
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0
222
46
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0
0
7,340.1846
7,483.7393
7,341.9746
10,455.507
11,122.604
3.312108
3.25122
3.311306
2.341752
2.204354
22
11
1
2.898555
34.895535
21.619951
22.001644
13.534882
10.143131
8.132945
34.645535
20.693174
20.619251
13.097601
9.60759
7.308233
0.769901
0.459848
0.32729
0.195487
0.128101
0.088051
4.935628
417.67828
43.521976
20.882914
20.576799
20.197016
0.59119
0.301657
0.149278
0.088586
117.13889
0
0
1
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0
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0
0
0
0
0
0
0
0
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0
0
45
45
5
5
1
1
1
1
9
-4
0.111111
-1.6
0.2
932.93591
0
0
0
0
0
0
0
932.93591
144.86598
30.084743
191.13843
9.751966
0
0
9.976306
0
0
547.11847
16.638498
77.124977
67.079109
11.530024
0
72.140068
33.299091
490.37335
72.910133
40.463421
8.849284
32.128838
0
10.399104
232
(3,5-dimethylpyrazol-1-yl)methyl N-[1-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
{ "generated_text": "The molecule is a hydrate that is the hemihydrate form of bumadizone calcium. Used for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone calcium." }
OC(C(NC(=O)C(NC(=O)C(NC(=O)C([NH3+])CCC(=O)[O-])CC(C)C)CC(=O)[O-])CC(C)C)CC(C(=O)NC(C(C)C)C(=O)NC(CCC(=O)[O-])C(=O)NC(Cc1ccccc1)C(=O)[O-])C
BACE_233
1
null
9.522879
933.03271
-3.1736
7
8
31
66
0
9
1
382.98999
201.83299
221.8401
94.317001
0
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0
33.790699
0
15.0614
0
0
17.0846
10.5744
0
0
3.0429
2.0815
0
0
7.9105
0
0
0
34.170601
0
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0
0
0
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0
0
0
19.240101
116.2779
0
0
60.529999
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4.8272
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0
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3.4169
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0
0.3043
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0
0
7.9105
0
0
0
5.6951
0
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0
0
19.240101
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0
0
15.1325
20.545401
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0
310
1,001
342
808
95
39.131027
1.622951
1.809217
0.15986
24,304
11.330536
53.765507
26
3.869803
0.20063
152,000,000,000,000
339.36453
434.45163
150.5
95,296
175,682
122.89256
23
92,632
313,652
736.48486
528
13,760
536
160.36026
6.63691
3.383657
3,000
1,518
23
3.363636
38.548714
21.89246
17.656431
10.372328
6.739235
4.234462
0.584071
0.331704
0.198387
0.10584
0.059639
0.032825
24,104.5
0
11.38358
6
0.995112
18.5
8
4.5625
4.871111
3.118056
2.142857
1.996528
1.555556
1.01125
1
0.280303
0.089888
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0.045954
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0.017281
0.016232
0.012153
0.00809
0.00885
0.542871
197,354
157.43634
339.36453
195.65846
0
0
42.25
204
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22,179.643
22,206.912
22,184.027
28,860.109
30,647.434
3.432273
3.428009
3.431598
2.643712
2.489977
30
15
1
3.145345
50.421192
30.710009
28.968536
19.449425
14.259898
11.098001
50.421192
30.710009
28.968536
19.449425
14.259898
11.098001
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0.086031
6.259551
710.64124
64.015152
33.611919
28.592577
32.601089
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193.83333
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0
66
66
6
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1
1
1
1
11
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0.090909
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1,288.1761
107.60833
0
0
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0
0
0
1,180.5677
256.91922
59.538486
356.43182
0
2.646255
0
0
0
0
612.64032
196.00017
114.40902
33.895008
0
0
115.04005
28.715675
507.48029
128.07826
71.172615
0.319971
48.08918
7.98017
36.995682
233
None
{ "generated_text": "The molecule is a peptide anion that is the conjugate base of adipoyl-gamma-glutamyltyramine, arising from deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an adipoyl-gamma-glutamyltyramine." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N1CCCC1COC)C(O)C1[NH2+]CC(Oc2ccccc2)C1
BACE_234
1
null
9.154902
608.69531
3.0735
5
3
11
44
0
5
5
104.71
107.668
160.4505
73.698997
0
0
0
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1
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1
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0
230
635
268
577
67
31.728422
1.913044
2.056696
0.177532
7,365
7.785412
38.68528
30
3.291248
0.204035
18,374.791
202.5834
254.84526
97.5
31,652
52,171
58.626034
15
33,392
89,964
334.77274
224
4,874
262
71.205696
6.669
2.403844
1,438
668
15.181818
2.070248
25.048052
15.103947
11.813895
8.411647
5.601336
3.902021
0.569274
0.314666
0.176327
0.09781
0.053346
0.031984
6,355.3667
480.32031
5.824042
5,400
0.943997
10
4.222222
3.659722
2.547778
1.629445
1.142041
0.996563
0.725655
0.524066
0.437406
0.208333
0.063018
0.054623
0.036397
0.022631
0.015644
0.013113
0.00994
0.007707
0.006834
0.431407
40,938
107.22369
202.5834
134.05101
0
0
24.75
20
93
0
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52
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0
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86
0
0
104
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6,264.7144
6,271.6733
6,262.8843
8,201.5742
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1.431419
1.429927
1.431671
1.111189
1.051736
20
10
1
1.223951
31.216602
21.193913
19.365324
15.663827
12.512955
9.234565
31.216602
21.193913
19.365324
15.663827
12.512955
8.4624
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0.075557
5.150025
456.33002
35.196232
16.815805
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13.451203
0.580114
0.334901
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44
48
28
28
5
5
1
1
51
-23
0.636364
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0.178571
752.25409
1.780932
0
0
0
0
0
0
750.47314
73.028496
111.01847
104.15181
9.751966
10.007607
16.425537
0
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35.550434
392.31976
38.175629
35.876671
43.034393
0
0
25.739992
88.436226
201.8661
240.46561
30.424416
0
23.571255
0
24.663788
234
N-[3-(3,5-difluorophenyl)-1-hydroxy-1-(4-phenoxypyrrolidin-1-ium-2-yl)propan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE_236
1
null
9
851.9549
3.9826
8
5
20
60
0
6
4
200.85001
160.41901
219.97549
100.001
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0
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1
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1
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1
1
0
0
1
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1
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1
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0
0
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1
1
1
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0
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1
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0
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0
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0
0
0
0
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1
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0
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0
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0
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0
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16
6
0
0
4
8
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0
0
0
0
0
4
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0
0
1
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1
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2
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2
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0
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0
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0
1
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24.698601
0
5.3323
0
0
53.082199
4.9976
0
0
4.0681
10.6052
0
0
0
0
0
0
22.6754
0
0
0
0
0
2.8796
0
0
0
0
18.262899
108.1239
18.122601
0
0
0
34.9893
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.0592
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.1164
0
1.7774
0
0
3.3176
0.8329
0
0
1.017
1.3257
0
0
0
0
0
0
5.6688
0
0
0
0
0
2.8796
0
0
0
0
18.262899
18.0207
9.0613
0
0
0
17.4946
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.0592
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
302
908.02368
345
747.76923
94
39.588608
1.760391
1.934425
0.158933
17,226
9.732204
49.40102
34
3.573721
0.185791
953,000,000
308.43524
379.89642
133.16667
71,265
122,368.08
98.41333
21
72,931
213,889.77
574.20001
380
11,652
480
120.65048
7.027398
5.632498
2,362
1,137
18.950001
2.556667
34.446476
19.709003
15.299154
10.027303
6.199008
3.443917
0.574108
0.312841
0.173854
0.094597
0.049198
0.026492
15,970.667
676.81445
7.672827
1,296
0.938524
15.5
7.555556
4.375
3.848889
2.888889
1.797551
1.59375
1.348451
0.96875
0.900724
0.246032
0.085859
0.046543
0.040946
0.028889
0.016958
0.01423
0.011829
0.00828
0.007832
0.499564
116,755
148.35054
308.43524
188.97934
0
0
35.527779
86
346
40
0
114
0
0
0
308
70
0
194
0
0
0
0
0
26
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
14,522.445
14,704.008
14,521.178
19,534.982
20,615.887
1.738038
1.718431
1.738066
1.300054
1.232696
25
13
0.923077
1.473218
44.397324
29.24684
28.035824
21.189035
16.142893
10.520351
44.147324
28.352503
26.625139
20.38817
15.721297
10.228831
0.735789
0.45004
0.302558
0.192341
0.124772
0.078683
6.036779
671.9657
53.001495
25.911316
21.956339
22.888975
0.587698
0.332465
0.164438
0.086646
159.97223
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
60
63
24
24
4
4
1
1
44
-20
0.4
-1.666667
0.166667
1,036.9575
0
0
0
0
0
0
0
1,036.9575
110.24324
154.14862
195.22806
9.751966
10.007607
21.1099
0
0
35.550434
500.91776
36.394699
78.532349
55.88744
33.175568
0
106.41142
39.931225
290.24533
304.41812
52.429832
0
39.531593
0
0
236
3-N-[6-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
{ "generated_text": "The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2,5-bis(methanesulfonyl)benzoic acid with the amino group of 1-[(2-aminoethyl)(methyl)amino]-2,2-dimethylpropane-1,3-diamine. It is a carbamate ester, a sulfonamide, a primary amino compound, a member of benzamides and a secondary carboxamide." }
s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N
BACE_238
1
null
9
458.53549
3.3973
5
0
4
33
0
2
5
136.08
75.751999
125.9997
57.421001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
0
0
1
0
1
1
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
1
2
6
0
1
0
1
0
0
0
0
1
0
1
1
2
0
0
0
0
0
1
1
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
7.3495
0
4.1587
0
0
30.041901
0.9221
0
3.031
2.6353
11.2375
0
0.3058
0
9.6695
0
0
0
0
10.751
0
7.03
6.3382
6.8569
0
0
0
0
0
16.871099
7.5343
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.6363
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6747
0
2.0793
0
0
3.338
0.9221
0
3.031
1.3177
1.8729
0
0.3058
0
9.6695
0
0
0
0
10.751
0
7.03
6.3382
3.4284
0
0
0
0
0
16.871099
7.5343
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.6363
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
184
466.44446
226
485.66666
60
24.561384
1.950739
2.104935
0.201778
3,056
5.787879
30.019314
29
2.912919
0.203182
642.58075
142.95734
171.52711
71
13,376
22,089.666
34.279156
13
14,095
38,124.668
185.21213
123
2,053
154
34.377583
6.317901
2.061321
816
374
11.333333
1.69697
18.22588
10.434083
8.155008
6.290844
4.120479
2.989064
0.552299
0.282002
0.148273
0.079631
0.040797
0.022141
2,260.3679
224.62534
3.66072
5,220
0.846007
8
4.888889
2.597222
2.911111
1.646667
0.92517
0.777069
0.552312
0.355324
0.234164
0.216216
0.088889
0.043287
0.049341
0.029939
0.017792
0.015541
0.011751
0.008883
0.008363
0.48164
13,037
82.454323
142.95734
104.53739
0
0
16.944445
91
75
30
0
0
0
0
0
8
13
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,391.6667
2,421.3577
2,392.0559
3,047.1819
3,195.5366
1.698827
1.673144
1.698571
1.353183
1.297297
15
8
0.875
1.340045
23.518114
16.399981
15.146253
14.15154
10.964279
9.444069
23.164562
15.945857
14.611178
13.421984
10.346862
7.855005
0.701956
0.430969
0.265658
0.169899
0.102444
0.06284
4.187989
334.44141
25.162222
10.46932
8.259852
7.982769
0.591378
0.368016
0.198122
0.116224
75.75
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
33
37
26
27
5
4
0.8
1.25
50
-23
0.787879
-1.769231
0.153846
495.31299
0
0
0
0
0
0
0
495.31299
49.542377
63.103588
83.641495
17.130651
34.074226
0
1.444944
0
14.433347
231.94238
9.751966
31.49634
19.148586
18.7297
15.935058
25.739992
54.19133
127.03859
146.95439
21.561594
16.785292
7.98017
0
0
238
3-[5-[2-amino-6-(6-methoxypyridin-2-yl)-3-methyl-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
{ "generated_text": "The molecule is a member of the class of thiazolidinone that is 1,3-dioxo-2,3-dihydrothiazolidin-4-one bearing additional cyano and 4-methoxy-3-methylphenyl substituents at positions 4 and 5 respectively. It has a role as an antineoplastic agent, an EC 1.14.14.14 (aromatase) inhibitor and an apoptosis inducer. It is a member of thiazolidinones, a nitrile, an aromatic ether and a member of benzenes." }
Clc1cc(sc1C1(NC(=[NH2+])N(C)C(=O)C1)C)-c1cc(cnc1)C#CC
BACE_240
1
null
8.769551
373.8797
1.7465
2
1
2
25
0
1
3
99.059998
53.862999
90.202003
44.356998
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
1
1
1
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
3
0
1
0
0
4
0
0
2
2
5
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
12.0113
0
1.9642
0
0
12.4541
0
0
8.3792
4.0496
9.4138
0
0.7978
0
0
0
0
5.9017
0
0
0
0
5.6709
3.436
0
0
0
0
0
15.6662
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.6049
0
0
0
0
8.1222
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.0038
0
1.9642
0
0
3.1135
0
0
4.1896
2.0248
1.8828
0
0.7978
0
0
0
0
5.9017
0
0
0
0
5.6709
3.436
0
0
0
0
0
15.6662
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.6049
0
0
0
0
8.1222
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
134
315.04938
160
327.44446
42
17.106665
1.796407
1.982317
0.241778
1,501
5.003334
23.904274
20
2.75908
0.234935
1,098.1224
93.055748
119.17966
53.333332
6,348
10,023.889
20.256001
10
6,346
15,598
120.08
86
852
99
24.770823
5.219521
1.886965
522
249
9.96
1.488
14.182746
7.690013
6.096883
4.124198
2.659933
1.587226
0.56731
0.284815
0.152422
0.077815
0.040302
0.020885
1,157.1333
77.351486
3.629589
180
0.854446
7
4
2.534722
2.002778
1.083611
0.634422
0.437535
0.281439
0.17
0.119682
0.259259
0.1
0.060351
0.050069
0.032837
0.020465
0.018231
0.013402
0.01
0.009206
0.564614
5,718
57.232471
93.055748
80.644966
0
0
12.861111
31
19
17
0
0
22
0
0
0
5
0
0
6
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,074.5658
1,175.8505
1,074.2758
1,352.0626
1,344.5654
2.308604
2.094487
2.309139
1.851181
1.877689
13
7
0.857143
1.647036
19.043423
12.533278
12.243354
10.725833
8.728459
6.433336
18.189871
11.836354
11.272611
9.371946
7.488858
4.856132
0.727595
0.438383
0.281815
0.176829
0.113468
0.068396
3.51332
211.27827
20.684034
8.538168
7.127145
7.06415
0.594381
0.354703
0.189204
0.102351
57.861111
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
27
17
17
3
3
1
1
31
-14
0.68
-1.647059
0.176471
408.92545
38.900871
0
0
0
0
0
0
370.02457
53.680904
11.623604
91.584236
21.84379
3.423681
1.91697
2.199961
28.375778
0
194.27652
0
27.380104
17.304094
0.447259
29.973072
26.907076
36.607487
164.48135
53.766968
10.035862
0
7.98017
0
34.041992
240
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(OC)ccc1)C(=O)NC(C)c1ccccc1)C
BACE_241
1
null
8.744727
659.81482
2.6861
5
4
15
47
0
4
4
150.03
112.919
181.0948
85.565002
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
3
0
0
17
3
0
0
2
7
0
0
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
4
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
15.4474
0
7.8448
0
0
63.229698
3.5717
0
0
2.0359
15.415
0
0
0
0
5.0222
0
11.5685
0
0
0
0
0
2.9965
0
0
0
0
17.9811
69.641197
8.0956
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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238
611.02368
272
530.76923
72
32.303787
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40.884171
28
3.362343
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170,817.95
218.59552
278.21252
100.66666
37,472
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15
38,646
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259
5,711
303
64.791801
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754
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16.04192
12.259027
8.393478
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0.053179
0.029117
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430.85007
6.370674
1,296
0.962515
11
5.333334
2.9375
2.577778
2.201389
1.386939
0.84375
0.937264
0.745
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0.077295
0.040799
0.037359
0.029352
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0.012016
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0.453793
52,305
112.77581
218.59552
149.34042
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0
25.777779
39
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7,325.0444
7,459.2021
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9,870.9492
1.705578
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1.705308
1.329221
1.274304
21
11
0.909091
1.404617
34.226116
23.333248
22.068987
17.078806
12.677319
8.367366
33.976116
22.438911
20.658302
16.277943
12.255724
8.075846
0.722896
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0.122557
0.077652
5.308889
481.16092
40.273258
19.929947
17.518501
17.07753
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47
50
24
24
4
4
1
1
44
-20
0.510638
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0
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821.7298
77.58493
162.72861
137.97887
9.751966
12.653861
9.749552
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413.06293
28.171394
35.876671
13.558003
33.175568
0
102.95997
62.662544
169.47136
295.47968
33.920502
0
23.571255
0
24.663788
241
[2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-(1-phenylethylcarbamoyl)benzoyl]amino]-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of amidefenamic acid. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a amidefenamic acid." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OCCOC)C(=O)NC(C(C)C)C(=O)NCc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C
BACE_244
1
null
8.508638
896.00751
3.8517
9
5
23
63
0
6
4
210.08
166.91901
231.019
104.308
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0
0
0
0
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0
24.9447
0
9.5307
0
0
53.555401
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4.2523
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23.065399
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2.9103
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18.7022
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314
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97
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34
3.549519
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331.27243
402.7681
140.16667
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103.40337
21
80,870
236,877.84
610.41272
401
13,193
501
127.20407
7.152219
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1,194
18.952381
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20.786354
15.927042
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0.094948
0.049332
0.026565
17,896.666
723.14655
7.46818
1,296
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15.5
7.555556
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3.928889
3
1.879184
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0.045103
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0.014088
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0.481346
130,233
156.41464
331.27243
198.97934
0
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37.527779
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396
40
0
114
0
0
0
396
84
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220
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26
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16,227.521
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22,192.496
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1.792128
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1.792112
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1.250514
25
13
0.923077
1.521327
46.518646
30.74684
29.123358
21.843126
16.632751
11.02942
46.268646
29.852503
27.712673
21.042261
16.211157
10.737899
0.734423
0.452311
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6.195291
719.862
55.97403
28.146484
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25.007494
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166.47223
0
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0
0
63
66
24
24
4
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1
1
44
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0
0
0
0
0
0
0
1,104.4662
123.91779
154.14862
205.23228
9.751966
10.007607
21.1099
0
0
35.550434
544.7475
46.398933
78.532349
55.88744
33.175568
0
106.41142
39.931225
290.24533
361.92245
52.429832
0
39.531593
0
0
244
None
{ "generated_text": "The molecule is a carboxamide resulting from the formal condensation of the carboxy group of 2,5-bis(methoxymethyl)benzoic acid with the amino group of 1-[3-([4-(4-fluorophenyl)butanoyl]amino-2-oxoethyl)phenyl]ethylamine. A potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It is a member of ethanolamines, a carboxamide, an organofluorine compound, a sulfone, a member of piperidines and a monocarboxylic acid amide." }
O=C(c1cc2CN(CCC(=O)N(C)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
BACE_247
1
null
7.958607
419.53922
2.0543
2
0
6
31
0
0
4
80.610001
65.001999
120.3105
54.535
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0
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1
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1
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1
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162
373
190
385
50
22.769625
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0.209567
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6.494624
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22
3.123394
0.248087
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162.81569
66
13,158
19,579
33.76899
10
13,900
30,180
194.83871
141
1,669
136
28.939198
5.804139
1.665038
874
404
13.032258
2.03538
18.141281
11.154325
8.545349
6.479439
4.530176
2.353357
0.585203
0.328068
0.181816
0.104507
0.059608
0.030563
2,407.8667
193.19385
5.458022
1,260
0.984205
5.5
4
2.1875
1.76
0.881944
0.726531
0.519097
0.332829
0.2425
0.17335
0.161765
0.085106
0.04375
0.04093
0.021511
0.019119
0.014419
0.009509
0.007578
0.00642
0.403688
14,818
71.272461
121.73682
93.197807
0
0
16
22
48
0
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10
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2,560.7856
2,563.2407
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3,137.5457
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1.15798
17
9
0.888889
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21.794317
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9.042356
5.793565
21.794317
15.024878
13.371107
11.685923
9.042356
5.793565
0.703043
0.441908
0.284492
0.188483
0.118978
0.075241
4.273853
274.78717
24.134949
11.421457
9.408
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0.581874
0.346327
0.176786
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0
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4
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0
0
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0
31
34
22
24
4
2
0.5
2
46
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0.709677
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0.090909
548.15656
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0
0
0
0
0
0
543.16962
71.221458
68.639977
81.625107
0
7.361351
4.684363
0
0
0
314.6243
0
35.876671
14.262961
4.986916
0
56.248074
38.37645
252.49722
86.097252
20.071724
5.364648
12.664534
0
21.710098
247
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azelastine. It is a conjugate acid of an azelastine." }
Clc1cc(cc(C)c1NC(=O)C)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
BACE_249
1
null
7.69897
485.98639
3.7703
5
1
7
33
0
0
3
146.94
79.947998
130.4534
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168
454.04938
195
445.11111
51
22.194262
1.783784
1.959234
0.212266
3,718
7.041667
31.151531
21
3.222001
0.253823
19,002.096
130.55405
178.13177
71.833336
15,479
25,386.223
36.949493
12
15,666
41,710.816
225.33333
165
1,991
164
38.242279
5.894367
2.14603
999
479
14.515152
2.10652
18.653944
9.988972
7.297345
4.783894
3.127716
1.750299
0.565271
0.285399
0.148925
0.07716
0.041154
0.020837
3,195.3999
163.31117
6.674893
180
0.856198
8
4
2.75
2.566667
1.114722
0.887392
0.533022
0.361804
0.281883
0.220178
0.228571
0.081633
0.053922
0.050327
0.024233
0.022754
0.014806
0.010964
0.008542
0.007103
0.495751
19,820
74.750847
130.55405
106.13282
0
0
18.111111
56
118
29
0
0
33
0
0
38
25
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29
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0
0
0
11
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0
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0
0
0
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0
0
0
0
0
0
0
2,842.6514
2,872.6138
2,842.7439
3,727.4204
3,937.5557
1.892706
1.874252
1.892582
1.453008
1.37612
19
10
0.9
1.450127
24.974144
16.43158
15.447244
12.241282
10.115556
7.53315
24.120592
15.68878
14.465802
11.2956
9.167509
6.194835
0.730927
0.448251
0.29522
0.182187
0.120625
0.078416
4.302189
288.99524
28.526009
13.485321
11.69903
11.657043
0.583983
0.336033
0.182698
0.101177
79.944443
0
0
1
2
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0
0
0
0
0
0
0
0
0
0
33
35
17
17
3
3
1
1
31
-14
0.515152
-1.647059
0.176471
545.50342
0
0
0
0
0
0
0
545.50342
75.085381
51.479984
100.061
9.751966
19.055506
11.666521
5.743169
0
0
272.65991
9.751966
55.50872
6.521303
17.818359
0
52.647068
69.471367
157.50815
111.0832
40.143448
9.378205
7.98017
7.691464
0
249
N-[N'-[(4-acetamido-3-chloro-5-methylphenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
{ "generated_text": "The molecule is a member of the class of 1,3-thiazoles that is 4-(1,3-thiazol-2-yl)piperidine-2,4-dione in which the piperidine amino group is substituted by a [2-(3,5-dimethoxyphenyl)ethyl]nitrilo group and the hydrogen attached to the nitrogen is substituted by a 2-(3,5-dimethoxyphenyl)ethyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has a role as a protein kinase agonist. It is a member of 1,3-thiazoles, a member of naphthalenes, a biaryl, an enamide and a secondary carboxamide." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(Cc1ccccc1)C[NH2+]C(C(O)C)C(=O)NCC(C)C)C(=O)NC(C)c1ccccc1)C
BACE_250
1
null
7.60206
666.85052
1.8548
5
5
16
47
0
5
3
169.89999
115.918
181.0598
82.615997
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0
0
0
0
0
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1
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1
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0
1
1
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1
1
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1
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0
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6
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3
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0
13
5
0
0
3
5
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1
0
3
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0
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0
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1
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0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
26.115
0
8.1796
0
0
48.5952
7.4581
0
0
3.9396
10.7192
0
0
0
0
5.0649
0
18.034599
0
0
0
0
0
3.0427
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0
0
0
17.028799
89.154198
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0
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4.3525
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2.7265
0
0
3.7381
1.4916
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0
1.3132
2.1438
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0
0
0
5.0649
0
6.0115
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0
0
0
0
3.0427
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0
0
0
17.028799
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0
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0
0
234
595.02368
265
504.76923
71
30.62981
1.74613
1.918796
0.180687
8,760
8.103608
40.665504
26
3.284652
0.197133
6,219,900
218.85959
277.30682
101.16666
35,698
56,283.922
63.060207
16
35,751
88,436.766
372.76596
254
5,582
272
71.972176
6.833912
5.444595
1,481
724
15.404255
2.055229
28.233751
16.416363
13.078869
8.233427
5.14754
2.975612
0.600718
0.335028
0.192336
0.102918
0.054761
0.030363
8,026
290.51266
6.186671
216
1.005083
12
5.777778
3.3125
2.515556
2.159722
1.549388
1.102431
0.98715
0.695625
0.68595
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0.046655
0.03543
0.028417
0.018895
0.01297
0.011752
0.007996
0.008469
0.49198
49,792
112.0081
218.85959
147.47597
0
0
26.527779
68
208
34
0
0
0
0
0
132
38
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0
0
0
7,262.8662
7,398.1143
7,264.146
9,553.6914
10,006.569
2.08115
2.045554
2.080785
1.590359
1.517429
20
10
1
1.728587
34.97504
23.04413
22.393543
16.28945
12.053778
7.864506
34.72504
22.149794
20.982859
15.488585
11.632183
7.572986
0.738831
0.452037
0.308571
0.193607
0.123747
0.077275
5.156562
475.75546
41.916897
20.51609
18.011957
18.297253
0.586576
0.320739
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0.083223
115.47222
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0
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3
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0
0
47
49
18
18
3
3
1
1
33
-15
0.382979
-1.666667
0.166667
876.49316
1.780932
0
0
0
0
0
0
874.71222
101.78548
128.40863
173.93324
0
10.007607
4.684363
0
0
0
457.67386
18.41943
60.594009
13.558003
33.175568
0
106.41142
54.401276
280.51968
210.60246
42.2761
0.319971
23.571255
7.98017
24.663788
250
None
{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the sulfonamide amidic nitrogen of tryptophan. It is a conjugate acid of a tryptophan." }
O1CCCCCCNC(=O)CC(NC(=O)C(NC1=O)C(C)C)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)CC(C)C
BACE_251
1
null
7.600326
730.93433
3.6358
8
7
14
52
0
6
2
204.06
129.166
195.86481
81.540001
0
0
0
0
0
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0
1
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1
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0
1
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0
0
7
0
10
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5
9
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6
1
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6
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1
6
1
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0
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0
0
0
34.942902
0
27.4785
0
0
18.935101
13.1554
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8.9323
2.6565
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0
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36.946999
0
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19.3155
115.1655
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4.9918
0
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3.787
1.4617
0
0
1.4887
2.6565
0
0
0
0
0
0
6.1578
0
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19.3155
19.194201
8.8732
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0
0
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0
0
0
0
0
0
0
0
0
0
0
246
658
273
577
77
32.827034
1.714286
1.880033
0.174536
12,161
9.171191
44.507458
22
3.565945
0.205327
152,000,000
247.72162
318.68301
115
48,947
77,971
75.58432
16
48,663
122,760
467.73077
327
7,318
382
91.190689
6.793223
2.64976
1,937
959
18.442308
2.715976
31.958923
18.692734
14.913816
8.987977
5.867638
3.583993
0.614595
0.352693
0.213055
0.11235
0.063779
0.036202
10,937.083
180.95461
8.395531
96
1.058079
12
5.777778
3.5625
3.431111
2.145833
1.592653
1.5
1.08642
0.71125
0.685746
0.226415
0.08254
0.046266
0.040366
0.022588
0.016765
0.014851
0.010974
0.008467
0.009143
0.469232
80,208
122.7438
247.72162
154.97816
0
0
31
119
366
0
0
0
0
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0
254
0
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11,051.893
11,065.15
11,054.103
14,435.455
15,327.605
2.325033
2.32222
2.32457
1.78554
1.682504
24
12
1
2.123318
38.793953
24.581203
22.233768
16.044538
12.14372
8.770561
38.793953
24.581203
22.233768
16.044538
12.14372
8.770561
0.746038
0.463796
0.317625
0.200557
0.131997
0.088592
5.461378
524.10138
48.149521
26.020409
20.661158
24.093657
0.573901
0.314486
0.157417
0.086467
129.16667
0
0
0
1
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0
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0
0
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0
0
1
0
0
0
0
52
53
22
22
2
2
1
1
42
-20
0.423077
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0.090909
1,059.7354
0
0
0
0
0
0
0
1,059.7354
153.00334
66.31749
215.93437
9.751966
2.646255
0
0
0
0
612.08197
26.390463
110.02869
38.275341
0
0
123.93878
16.222702
497.84244
128.33354
60.215172
0
48.08918
0
10.399104
251
N-[8-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-2,5,9-trioxo-4-propan-2-yl-1-oxa-3,6,10-triazacyclohexadecane-7-carboxamide
{ "generated_text": "The molecule is a cyclic hydroxamic acid siderophore that is produced by several bacterial species and exhibits antitumour activity. It has a role as a siderophore, a bacterial metabolite, a marine metabolite and an antineoplastic agent. It is a cyclic desferrioxamine, a macrocycle and a cyclic hydroxamic acid. It is a conjugate acid of a desferrioxamine E(3-)." }
Fc1ccc(NC(=O)C(CC([NH3+])C(NC(=O)c2cc(ccc2)C(=O)N(CCC)CCC)Cc2ccccc2)C)cc1
BACE_252
1
null
7.585027
561.71002
4.1992
3
3
14
41
0
3
3
106.15
97.334999
158.11501
73.028999
0
0
0
0
0
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1
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1
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0
1
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1
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1
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1
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1
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14.4172
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0
4.8057
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2.8812
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3.5835
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1.4761
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0
0
9.0585
0
0
0
5.8093
0
0
0
0
0
4.2935
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0
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18.071899
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16.4946
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0
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0
200
517
227
492
61
27.739439
1.822222
1.967122
0.189868
6,400
7.804878
36.876667
21
3.363684
0.220829
27,256.953
177.02858
234.59294
88.5
26,356
42,397
54.892326
12
26,621
68,110
312.19513
210
4,190
254
52.045567
6.460484
2.03934
1,277
620
15.121951
2.337894
24.237274
14.349629
10.535656
7.045583
4.810171
2.797941
0.591153
0.333712
0.184836
0.100651
0.057954
0.032534
5,832
241.26517
6.472913
216
1.001137
8.5
4.666667
2.5625
2.475555
1.402778
1.038367
0.935764
0.567397
0.418125
0.388124
0.197674
0.081871
0.042008
0.041259
0.021254
0.016224
0.014853
0.009152
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0.007187
0.431632
35,990
94.421936
177.02858
122.53785
0
0
22.75
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43
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26
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37
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0
5,518.2383
5,523.8691
5,517.6104
6,726.3682
7,064.062
1.830452
1.828679
1.830516
1.511395
1.441973
20
10
1
1.585752
29.777445
19.709948
17.125269
13.76176
10.473699
7.174176
29.777445
19.709948
17.125269
13.76176
10.473699
7.174176
0.726279
0.458371
0.300443
0.196597
0.126189
0.083421
4.902071
384.95935
35.420456
18.680397
15.481775
16.138248
0.567247
0.328305
0.17017
0.096659
97.333336
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
41
43
18
18
3
3
1
1
33
-15
0.439024
-1.666667
0.166667
766.11017
7.06141
0
0
0
0
0
0
759.04877
81.936974
111.53997
134.24551
0
7.361351
10.364537
0
0
17.775217
402.88663
7.06141
53.815006
31.780479
0
0
82.397156
75.769287
266.14325
162.42793
26.356907
0
23.363098
0
36.995682
252
[2-[[3-(dipropylcarbamoyl)benzoyl]amino]-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-3-yl]azanium
{ "generated_text": "The molecule is a peptide cation obtained by protonation of the primary amino function of rolapitant. It is a conjugate acid of a rolapitant." }
Clc1cc(cc(Cl)c1N)CN\C(=N/C(=O)c1c(nsc1C)-c1ccc(OC)cc1)\N
BACE_254
1
null
7.39794
464.36819
4.0815
4
1
6
30
0
0
3
143.86
72.891998
121.8352
55.551998
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
0
0
1
0
0
1
0
0
0
1
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
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
2
0
1
0
0
6
0
0
0
2
9
0
0
0
2
0
0
1
0
0
0
1
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
1
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.1993
0
1.6909
0
0
18.7985
0
0
0
1.3992
13.2084
0
0
0
17.6723
0
0
4.919
0
0
0
5.4986
5.5719
0
0
0
0
0
0
15.1945
7.3264
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1.9867
0
0
0
0
14.6697
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5997
0
1.6909
0
0
3.1331
0
0
0
0.6996
1.4676
0
0
0
8.8362
0
0
4.919
0
0
0
5.4986
5.5719
0
0
0
0
0
0
15.1945
7.3264
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1.9867
0
0
0
0
7.3348
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
154
393.65433
180
396.22223
47
20.402502
1.8
1.974042
0.22139
2,796
6.427586
28.669111
20
3.11108
0.253875
4,436.7529
114.81849
156.25049
65.166664
11,752
18,519.666
30.959999
11
11,945
29,197.828
186.39999
134
1,572
139
35.377487
5.794236
2.147742
818
390
13
2
16.20101
8.762505
6.319759
4.274518
2.614955
1.425534
0.540034
0.273828
0.140439
0.073699
0.038455
0.019264
2,408.3
135.00314
6.103666
180
0.821485
7
4
2.5
2.046667
0.996667
0.766576
0.501772
0.337113
0.221883
0.203649
0.21875
0.088889
0.053191
0.047597
0.026937
0.021294
0.015205
0.011237
0.007651
0.007833
0.490751
13,594
67.382591
114.81849
100.24825
0
0
16.027779
56
74
29
0
0
66
0
0
8
11
0
0
48
0
0
0
0
0
22
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
2,111.917
2,151.1353
2,111.4797
2,762.877
2,903.178
1.930884
1.900705
1.931079
1.487904
1.415667
17
9
0.888889
1.465475
23.189688
15.326407
14.383747
12.260603
9.497329
6.615781
21.836134
14.294932
13.031515
10.885364
8.238277
5.267227
0.727871
0.446717
0.289589
0.187679
0.121151
0.076337
4.065958
255.21005
26.024162
12.213148
10.486692
10.594564
0.587817
0.349447
0.178129
0.093282
72.888885
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
32
17
17
3
3
1
1
31
-14
0.566667
-1.647059
0.176471
476.3443
0
0
0
0
0
0
0
476.3443
48.522705
64.333031
84.178352
9.751966
16.40925
13.58349
5.743169
0
0
233.82233
22.605011
37.570381
0
17.818359
0
70.974152
65.38443
81.742813
113.00017
50.17931
9.378205
0
7.691464
0
254
N-[N'-[(4-amino-3,5-dichlorophenyl)methyl]carbamimidoyl]-3-(4-methoxyphenyl)-5-methyl-1,2-thiazole-4-carboxamide
{ "generated_text": "The molecule is an organoammonium salt obtained by combining equimolar amounts of azulam and 2-[(5-chloro-2-methoxyphenyl)diazenyl]-2,5-dimethylpiperazine. It has a role as an anticonvulsant, an apoptosis inducer, a central nervous system depressant, a GABAA receptor agonist, a general anaesthetic and a central nervous system depressant. It contains an azulam(1+)." }
s1cc(cc1C1(N=C(N)N(C)C(=O)C1)C)-c1cc(ccc1)C#N
BACE_255
1
null
7.251812
324.40009
2.2889
3
0
3
23
0
1
3
110.72
55.084999
89.2089
40.866001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
1
1
1
0
1
0
1
0
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
1
0
0
6
0
0
1
2
4
0
1
0
1
0
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.8389
0
1.7705
0
0
19.4174
0
0
2.934
2.5388
7.6121
0
0.4771
0
9.1815
0
0
0
0
10.3884
0
6.5506
0
2.8572
0
0
0
0
0
15.2732
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5647
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.9195
0
1.7705
0
0
3.2362
0
0
2.934
1.2694
1.903
0
0.4771
0
9.1815
0
0
0
0
10.3884
0
6.5506
0
2.8572
0
0
0
0
0
15.2732
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5647
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
124
308.44446
148
315.66666
38
16.008053
1.827815
2.005718
0.249937
1,207
4.770751
22.280281
19
2.644463
0.244373
373.94919
82.235497
106.58875
49
5,174
8,658
17.512287
9
5,208
14,358
104.95652
76
666
77
23.054953
5.087414
1.885484
452
214
9.304348
1.448015
12.906696
7.142373
5.765629
4.029794
2.452641
1.541184
0.561161
0.285695
0.155828
0.082241
0.042287
0.022664
914.66669
66.244133
3.557372
180
0.857085
6.5
3.777778
1.840278
1.842778
0.836944
0.436009
0.378508
0.225498
0.15
0.119682
0.26
0.102102
0.048428
0.054199
0.030998
0.018167
0.019921
0.012528
0.01
0.011968
0.556344
4,426
51.791824
82.235497
72.317757
0
0
11.944445
37
21
20
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
922.44049
939.25977
922.52039
1,077.8248
1,106.2086
2.103091
2.054933
2.102937
1.819003
1.784571
12
6
1
1.604971
16.966074
11.379795
10.882052
9.670578
7.130256
5.644127
16.61252
10.925671
10.346978
8.897885
6.558024
4.412229
0.722283
0.437027
0.279648
0.18159
0.113069
0.070035
3.387248
187.17174
18.295847
7.396
6.379238
5.883308
0.597878
0.360865
0.180855
0.098909
55.083332
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
17
17
3
3
1
1
31
-14
0.73913
-1.647059
0.176471
360.6279
0
0
0
0
0
0
0
360.6279
40.088085
37.363598
74.199722
7.378686
33.369267
0
1.444944
0
0
166.78358
0
30.791382
9.706819
18.7297
15.935058
17.159994
47.337059
101.42221
87.651955
14.535334
9.378205
7.98017
0
0
255
3-[5-(2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl)thiophen-3-yl]benzonitrile
{ "generated_text": "The molecule is a member of the class of thiazolidinone that is 1,3-thiazolidine-2,4-dione in which the hydrogens at position 2 are substituted by methyl groups and a 4-cyanophenyl group while the hydrogen at position 5 is substituted by a 4-methylpentan-2-yl group. It is a thiazolidinone, a nitrile and a member of thiazolidines." }
Clc1cc(cnc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)C1CC1
BACE_256
1
null
7.229148
341.8147
1.9641
2
1
3
24
0
1
4
70.82
48.695999
87.236801
42.805
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
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
7
1
0
0
2
4
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.1497
0
3.1527
0
0
23.940001
2.219
0
0
4.3446
8.268601
0
0.8012
0
0
0
0
6.0197
0
0
0
0
5.5827
3.6031
0
0
0
0
0
16.608999
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3748
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.1497
0
3.1527
0
0
3.42
2.219
0
0
2.1723
2.0672
0
0.8012
0
0
0
0
6.0197
0
0
0
0
5.5827
3.6031
0
0
0
0
0
16.608999
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.3748
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
136
304.60495
169
336.11111
44
17.799812
1.932886
2.099415
0.237024
1,241
4.496377
22.693266
23
2.417629
0.216317
128.56905
90.667458
110.9006
51.333332
5,527
8,490.1113
16.166666
10
5,759
13,330.889
103.41666
72
754
72
23.66827
5.950648
2.013049
425
194
8.083333
1.173611
13.291006
7.923846
6.429335
5.016318
3.503141
2.219878
0.553792
0.293476
0.156813
0.085022
0.046709
0.025226
957.33331
97.940033
3.168981
540
0.880427
6
3.722222
2.638889
1.607222
0.951944
0.529796
0.390696
0.227277
0.165008
0.024691
0.222222
0.097953
0.059975
0.039201
0.026443
0.018921
0.016279
0.011364
0.011786
0.006173
0.504144
4,185
56.629871
90.667458
74.662628
0
0
11.916667
30
17
0
0
0
30
0
0
0
0
0
0
9
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
980.02838
990.67584
979.79651
1,136.4974
1,171.139
1.901324
1.886783
1.901606
1.672103
1.628175
10
5
1
1.516766
17.396976
11.808386
11.279561
10.069523
8.088397
5.716372
16.896976
11.519711
10.871312
9.232419
7.83496
5.260645
0.704041
0.426656
0.265154
0.164865
0.104466
0.064154
3.478887
213.01537
17.849091
7.998093
5.474546
5.948278
0.601664
0.376828
0.20863
0.117291
54.194443
1
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
27
20
20
4
4
1
1
36
-16
0.833333
-1.6
0.2
374.29889
14.974456
0
0
0
0
0
0
359.32443
33.11145
37.07856
91.584236
26.293152
6.558909
1.91697
0
0
0
177.7556
0
27.380104
17.304094
0
0.447259
52.647068
29.254301
123.77738
77.252068
4.214434
0
7.98017
0
34.041992
256
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of sapropterin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a sapropterin." }
s1c(ccc1-c1cc(C#N)c(F)cc1)C12N=C(N)N(C)C(=O)C1CN(C2)c1ccccc1
BACE_257
1
null
7.045757
445.5119
4.1147
3
0
3
32
0
2
5
113.96
77.251999
120.9108
56.111
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
0
0
1
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
10
1
0
1
2
6
0
1
0
1
0
0
0
0
1
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.7923
0
4.3126
0
0
32.9319
0.9465
0
2.5634
2.62
8.8136
0
0.3146
0
9.612701
0
0
0
0
10.4054
0
6.9887
0
7.0142
0
0
0
0
0
16.7626
0
0
0
0
15.8597
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5243
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.7923
0
2.1563
0
0
3.2932
0.9465
0
2.5634
1.31
1.4689
0
0.3146
0
9.612701
0
0
0
0
10.4054
0
6.9887
0
3.5071
0
0
0
0
0
16.7626
0
0
0
0
15.8597
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5243
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
180
462.44446
222
466.33334
59
23.868237
1.949239
2.108301
0.204687
2,804
5.653226
29.247883
29
2.879735
0.204942
706.76306
137.26465
164.59958
69
12,351
20,895.666
31.828125
13
13,070
37,020.332
175.25
118
1,832
134
38.88398
6.235701
2.209008
758
346
10.8125
1.585938
17.325731
10.159893
8.030496
6.223077
4.094714
2.937322
0.541429
0.282219
0.148713
0.079783
0.041361
0.022252
2,049.7505
209.69983
3.662624
5,220
0.846658
7.5
5.333334
2.597222
2.791111
1.695278
0.894059
0.683319
0.494363
0.315
0.250591
0.208333
0.098765
0.044021
0.048967
0.032601
0.017881
0.014539
0.012359
0.009265
0.009281
0.486732
11,735
79.958961
137.26465
100.29404
0
0
16.444445
59
25
23
0
45
0
0
0
0
5
0
11
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,079.2798
2,233.1191
2,078.3369
2,639.0869
2,672.8579
1.79343
1.661679
1.793982
1.425872
1.419365
14
7
1
1.335638
22.811008
15.832937
14.952533
14.065474
10.800656
9.222438
22.457455
15.424689
14.326094
13.197786
10.138293
7.548308
0.701795
0.428464
0.265298
0.169202
0.102407
0.061871
4.111699
321.97052
24.149569
9.830298
7.721528
7.41867
0.596466
0.371225
0.199262
0.115558
77.25
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
36
26
28
5
3
0.6
1.666667
53
-25
0.8125
-1.923077
0.115385
463.60187
0
0
0
0
0
0
0
463.60187
36.84874
80.26358
63.437569
0
32.117897
10.364537
2.199961
0
17.775217
220.59436
0
31.49634
27.482035
18.7297
15.935058
34.319988
53.436314
119.78433
107.39688
37.662846
9.378205
7.98017
0
0
257
5-[5-(2-amino-3-methyl-4-oxo-6-phenyl-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl)thiophen-2-yl]-2-fluorobenzonitrile
{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 1, 4, and 5 by 2,4-dicyano-3-oxopropyl, p-fluorophenyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a member of pyrazoles, a member of nitriles, a nitrile, a member of monofluorobenzenes, a cyclic ketone and a tertiary amino compound." }
O(C)c1cc(ccc1)-c1cc(ccc1)C1(NC(=[NH2+])N(C)C1=O)c1ccccc1
BACE_258
1
null
6.721246
372.4397
2.1852
2
1
4
28
0
1
4
67.160004
57.918999
106.6345
52.752998
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
0
0
13
0
0
0
2
5
0
1
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.7609
0
0
0
0
47.393101
0
0
0
3.9419
11.3509
0
0.2334
0
0
0
0
5.8349
0
0
0
0
0
3.4841
0
0
0
0
0
16.869801
7.7465
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.8805
0
0
0
0
3.6456
0
0
0
1.971
2.2702
0
0.2334
0
0
0
0
5.8349
0
0
0
0
0
3.4841
0
0
0
0
0
16.869801
7.7465
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
152
369
186
399
51
20.572401
1.942197
2.084916
0.220474
1,884
4.984127
25.936256
23
2.610005
0.204783
172.76863
113.40815
136.69942
59.5
8,198
13,199
22.010204
10
8,488
21,690
134.57143
92
1,192
110
22.186268
6.329412
2.310546
570
264
9.428572
1.326531
15.846614
9.053017
6.803196
5.207816
3.559335
2.143095
0.565951
0.292033
0.151182
0.08012
0.042373
0.021868
1,456.9667
128.80652
3.393322
1,080
0.876098
6
4.222222
3.048611
1.771111
1.229722
0.777279
0.513924
0.251968
0.216258
0.110705
0.193548
0.093827
0.059777
0.035422
0.024112
0.018076
0.015115
0.008999
0.009403
0.00738
0.45828
6,934
67.827248
113.40815
84.330582
0
0
14.25
6
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
0
0
0
0
1,477.3274
1,478.0153
1,477.4761
1,711.7051
1,768.0592
1.950788
1.949964
1.95062
1.725342
1.679415
12
6
1
1.543054
19.725405
13.557715
12.101074
11.117017
8.965236
6.271967
19.725405
13.557715
12.101074
11.117017
8.965236
6.071983
0.704479
0.437346
0.268913
0.171031
0.106729
0.06529
3.746685
261.94116
21.240376
9.013333
6.497501
6.837378
0.58476
0.369128
0.206969
0.118636
61.916668
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
31
23
23
4
4
1
1
42
-19
0.821429
-1.652174
0.173913
447.86758
10.525093
0
0
0
0
0
0
437.3425
42.762726
105.4335
60.618156
9.751966
9.205164
5.065188
0
0
0
215.0309
9.751966
17.938335
17.304094
0
0.447259
85.799973
34.945156
57.883694
177.84555
10.035862
-6.106466
7.98017
0
34.041992
258
None
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of phenylguanidine, obtained by protonation of the primary amino function. Major microspecies at pH 7.3. It is a conjugate acid of a phenylguanidine." }
O(C)c1cc(ccc1)CN1CC(NC1=O)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
BACE_260
1
null
6.347754
546.68042
2.416
4
4
13
40
0
3
4
110.75
89.667999
154.9518
71.214996
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
5
0
0
13
3
0
0
2
5
0
0
0
0
1
0
2
0
0
0
0
0
2
0
0
0
0
1
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.8357
0
12.5444
0
0
50.640598
3.5404
0
0
2.4786
13.2936
0
0
0
0
5.1733
0
11.4129
0
0
0
0
0
7.9059
0
0
0
0
17.871
34.944599
7.8939
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2786
0
2.5089
0
0
3.8954
1.1801
0
0
1.2393
2.6587
0
0
0
0
5.1733
0
5.7065
0
0
0
0
0
3.953
0
0
0
0
17.871
17.4723
7.8939
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
202
503
231
486
58
28.432585
1.904762
2.035649
0.187539
6,198
7.946154
36.397644
24
3.363461
0.231594
3,334.72
169.86969
228.57776
86.5
26,295
41,078
55.639999
12
27,368
66,136
309.89999
210
3,996
231
40.228882
6.292496
2.119279
1,302
614
15.35
2.385
23.416874
13.607594
10.39911
7.117672
4.663959
2.918443
0.585422
0.316456
0.179295
0.098857
0.055523
0.031381
5,465.0332
343.2966
6.583729
1,080
0.949367
8.5
3.777778
2.604167
2.165556
1.253889
1.002585
0.597293
0.557099
0.403449
0.230389
0.197674
0.065134
0.044899
0.040103
0.021619
0.017589
0.010298
0.010317
0.007612
0.004431
0.415246
35,731
92.237068
169.86969
121.38425
0
0
21.75
67
137
0
0
0
0
0
0
46
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,341.5117
5,347.8232
5,342.5479
6,924.5054
7,344.4746
1.462844
1.461103
1.462564
1.133955
1.069979
20
10
1
1.271244
28.484552
19.316902
17.169174
13.872471
10.457257
7.473937
28.484552
19.316902
17.169174
13.872471
10.457257
7.171188
0.712114
0.44923
0.29602
0.192673
0.124491
0.081491
4.99813
376.19174
32.904274
16.740786
15.882283
13.771084
0.574643
0.329602
0.168796
0.096372
89.666664
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
40
43
23
23
4
4
1
1
42
-19
0.575
-1.652174
0.173913
728.81305
1.780932
0
0
0
0
0
0
727.0321
77.234657
134.95747
96.780678
10.456923
8.643724
9.749552
0
0
0
390.99002
28.171394
43.36063
7.48396
0
0
77.219978
68.412292
175.71371
243.59019
34.010311
0
16.168497
10.018279
24.663788
260
[3-(dimethylamino)phenyl]methyl-[2-hydroxy-3-[[1-[(3-methoxyphenyl)methyl]-2-oxoimidazolidine-4-carbonyl]amino]-4-phenylbutyl]azanium
{ "generated_text": "The molecule is a guanidinium ion resulting from the protonation of the guanidinyl group of guanadrel. It is a conjugate acid of a guanadrel." }
O=C1N(C)C(=[NH2+])NC1(c1cc(ccc1)-c1cccnc1)c1ccccc1
BACE_261
1
null
6.275724
343.40179
1.051
2
1
3
26
0
1
4
70.82
53.751999
98.014397
49.028
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
13
0
0
0
2
4
0
1
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.0476
0
0
0
0
45.667801
0
0
0
3.8756
9.0021
0
0.2132
0
0
0
0
5.7594
0
0
0
0
5.7682
3.441
0
0
0
0
0
16.6311
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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4.0476
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3.5129
0
0
0
1.9378
2.2505
0
0.2132
0
0
0
0
5.7594
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0
0
0
5.7682
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16.6311
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0
142
341
174
375
47
19.473787
1.987261
2.114867
0.226608
1,507
4.636923
24.273067
22
2.440021
0.204251
72.629196
102.58495
123.05405
55
6,658
10,768
19.142012
9
6,954
17,880
115.92308
77
1,012
92
20.502384
6.236629
2.293341
490
225
8.653846
1.168639
14.385579
8.379692
6.312941
4.799614
3.290222
1.949193
0.553292
0.288955
0.150308
0.078682
0.041648
0.02142
1,151.9
109.25691
2.996968
1,080
0.866865
5
4
2.861111
1.46
1.111667
0.755238
0.439272
0.157486
0.091566
0.041016
0.172414
0.095238
0.060875
0.031739
0.023652
0.019365
0.014642
0.006847
0.006104
0.006836
0.430877
5,160
62.591702
102.58495
78.124123
0
0
13
30
17
0
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0
1,185.137
1,185.7139
1,185.229
1,325.4001
1,363.0314
1.970682
1.969784
1.97054
1.782254
1.73918
11
6
0.833333
1.566236
18.148054
12.625864
11.298205
10.366127
8.439294
5.718478
18.148054
12.625864
11.298205
10.366127
8.439294
5.518494
0.698002
0.435375
0.269005
0.169937
0.106827
0.064169
3.613284
237.87794
19.322235
8.163265
5.997284
6.066636
0.584869
0.366876
0.209181
0.119671
57.75
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
23
23
4
4
1
1
42
-19
0.884615
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0.173913
401.61005
10.525093
0
0
0
0
0
0
391.08493
30.069088
88.273506
91.584236
21.84379
9.205164
0
0
0
0
160.63425
0
27.380104
17.304094
0
0.447259
77.219978
24.408833
68.990173
139.90804
10.035862
-6.106466
7.98017
0
34.041992
261
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
O(c1cc2CN(C(CCC(=O)N(C)C3CCCCC3)C3CCCCC3)C(=[NH+]c2cc1)N)c1ccccc1
BACE_262
1
null
6.045757
503.6987
4.749
2
0
8
37
0
1
5
72.769997
70.000999
146.1454
65.321999
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1
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13
0
0
8
3
0
0
2
4
0
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1
0
0
0
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2
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0
5.0419
0
46.131302
0
0
30.7565
8.2884
0
0
5.8115
11.0371
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11.701
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10.3342
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2.9058
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0
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11.701
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5.1671
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19.4856
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194
395
227
425
59
28.027121
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4,594
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33.702293
26
3.21085
0.216638
127.07871
159.4659
203.21776
78
20,176
27,859
44.20599
11
21,629
40,532
248.32433
168
2,972
194
26.047626
6.24766
1.379447
1,097
502
13.567568
2.096421
22.331514
14.3585
11.1728
8.732566
6.569973
3.528149
0.603554
0.350207
0.199514
0.118008
0.069158
0.036002
3,716.6572
331.39301
5.105127
7,560
1.050622
6
3.777778
2.375
1.911111
1.027778
1.031837
0.725694
0.52129
0.346875
0.21457
0.146341
0.06746
0.040254
0.034747
0.01772
0.01779
0.012512
0.009309
0.006545
0.004565
0.35268
23,114
88.763565
159.4659
111.73335
0
0
18.5
25
48
0
0
0
0
0
0
10
0
0
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0
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0
3,942.6904
3,946.603
3,943.4802
5,178.7368
5,482.6621
1.401106
1.399684
1.400824
1.069268
1.010402
18
9
1
1.203627
25.614309
18.080521
15.925304
13.671801
11.166721
7.208151
25.614309
18.080521
15.925304
13.671801
11.166721
7.208151
0.692279
0.440988
0.28438
0.184754
0.117544
0.073553
4.736222
362.35815
28.525877
14.0625
11.955185
10.841761
0.574968
0.33738
0.182318
0.101915
72.5
0
0
0
5
0
0
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0
0
0
0
0
37
41
28
30
5
3
0.6
1.666667
57
-27
0.756757
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0.107143
690.69067
4.986916
0
0
0
0
0
0
685.70374
90.654266
68.639977
58.322124
9.499695
2.646255
14.81474
0
0
0
446.11359
9.499695
17.938335
14.262961
4.986916
0
52.436165
67.477531
373.41507
96.227631
20.071724
0
12.664534
0
21.710098
262
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of azumolene. It is a conjugate acid of an azumolene." }
O=C1N(C)C(=[NH2+])NC1(c1ccccc1)c1ccccc1
BACE_263
1
null
5.443698
266.31769
0.6832
1
1
2
20
0
0
3
57.93
41.417999
75.035103
37.356998
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1
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1
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0
10
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0
2
2
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1
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0
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0
1
0
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1
0
0
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1
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0
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0
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0
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0
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0
0
0
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0
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4.0064
0
0
0
0
35.515598
0
0
0
3.8505
4.5606
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0.2774
0
0
0
0
5.6318
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0
0
0
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3.3922
0
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4.0064
0
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3.5516
0
0
0
1.9252
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0
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0
5.6318
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0
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3.3922
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16.037901
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0
108
257
133
281
36
14.503975
1.92
2.065141
0.262577
700
3.684211
18.990967
17
2.063865
0.208277
43.462627
70.484528
84.56469
42.5
3,071
4,985
11.7
7
3,067
7,862
70
44
520
50
16.802055
5.801165
2.193102
263
124
6.2
0.84
11.206315
6.458594
4.856461
3.715962
2.512839
1.478589
0.560316
0.293572
0.151764
0.079063
0.041881
0.021429
534.53333
44.251541
1.838571
180
0.880717
4
3.333333
2.611111
1.317778
0.750556
0.354376
0.159722
0
0
0
0.181818
0.104167
0.072531
0.037651
0.022075
0.016108
0.019965
0
0
0
0.454315
1,916
45.794445
70.484528
59.82616
0
0
10.25
6
9
0
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0
0
0
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0
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0
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0
0
0
0
556.125
556.51154
556.18726
651.06976
676.44788
2.338608
2.337034
2.338357
2.021689
1.953484
8
4
1
1.889824
14.164926
9.659537
8.61144
7.940034
6.329879
4.288574
14.164926
9.659537
8.61144
7.940034
6.329879
4.08859
0.708246
0.43907
0.269107
0.168937
0.105498
0.063884
3.045554
162.41975
14.917356
6.011719
4.25
4.483947
0.584854
0.372725
0.216294
0.125547
45.416668
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
20
22
17
17
3
3
1
1
31
-14
0.85
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0.176471
325.54535
10.525093
0
0
0
0
0
0
315.02026
30.069088
79.693512
60.618156
0
5.29251
0
0
0
0
149.8721
0
17.938335
17.304094
0
0.447259
85.799973
5.29251
45.19006
107.62157
10.035862
-6.106466
7.98017
0
34.041992
263
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of PD-153035. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a PD-153035." }
O=C1NC(CN1Cc1ccccc1)(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(N(C)C)ccc1
BACE_264
1
null
5.300943
606.77698
4.3
3
4
14
45
0
3
5
101.52
97.584999
177.8205
83.501999
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0
0
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0
0
0
1
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1
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0
1
1
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0
1
1
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1
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1
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1
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0
9.1935
0
15.3471
0
0
75.026199
2.75
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2.8337
14.3168
0
0.4347
0
0
5.2701
0
12.3468
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232
531
268
536
68
32.87915
1.963636
2.076425
0.174397
7,738
7.816162
39.329704
29
3.250341
0.199108
1,383.8923
208.66351
261.7999
95.5
33,250
50,143
61.638519
13
35,104
79,244
343.9111
231
5,081
262
41.808323
7.338386
2.446222
1,417
659
14.644444
2.09679
26.102484
15.570284
12.146151
8.388385
5.752022
3.562899
0.580055
0.317761
0.181286
0.098687
0.055308
0.030452
6,842.7998
506.1423
5.92906
6,480
0.953283
9.5
4.444445
3.201389
2.690556
1.705556
1.372517
0.847293
0.702468
0.507824
0.271507
0.193878
0.066335
0.047079
0.040766
0.022442
0.017374
0.010725
0.009006
0.006428
0.003572
0.414032
42,724
109.3303
208.66351
135.19594
0
0
23.25
67
85
0
0
0
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0
0
18
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0
0
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0
0
6,711.4287
6,718.5444
6,712.5317
8,384.0137
8,838.3174
1.422007
1.420478
1.421771
1.138224
1.080003
19
10
0.9
1.243311
31.649843
21.809301
19.537365
15.888
12.464705
8.690315
31.649843
21.809301
19.537365
15.888
12.464705
8.434572
0.70333
0.445088
0.291602
0.186918
0.119853
0.075309
5.256298
467.62518
36.284882
18.123413
16.785467
14.613464
0.575203
0.32902
0.173888
0.101466
97.583336
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
45
49
29
29
5
5
1
1
53
-24
0.644444
-1.655173
0.172414
796.39453
1.780932
0
0
0
0
0
0
794.61359
68.385376
180.90106
96.780678
0.704958
11.289978
4.684363
0
0
0
433.6481
18.41943
43.36063
7.48396
0
0
145.85995
53.898548
189.09929
259.26819
28.15395
0
16.168497
10.018279
24.663788
264
[3-[(1,4-dibenzyl-2-oxoimidazolidine-4-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(dimethylamino)phenyl]methyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of abacavir. The major species at pH 7.3. It is a conjugate acid of an abacavir." }
n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N
BACE_265
1
null
5.21467
300.39691
5.3207
1
1
2
23
0
0
3
38.91
47.251999
90.456497
44.762001
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
1
0
1
1
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
9
0
0
2
0
4
2
1
0
1
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.8538
0
0
0
0
31.563801
0
0
10.1918
0
8.3226
3.9467
1.4314
0
8.7499
0
0
0
0
0
0
0
5.7995
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6179
0
0
0
0
3.5071
0
0
5.0959
0
2.0806
1.9734
1.4314
0
8.7499
0
0
0
0
0
0
0
5.7995
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
262
140
301
34
16.295734
1.877551
2.030963
0.247721
1,228
4.853755
22.387018
18
2.681626
0.247565
173.839
81.01165
106.95069
47
5,271
7,928
18.536861
8
5,329
11,671
106.78261
75
731
77
11.148041
1.748046
1.26593
451
214
9.304348
1.47448
13.720716
7.711957
6.689181
3.520973
2.407558
1.404256
0.596553
0.308478
0.185811
0.081883
0.042992
0.023404
946.5238
68.551369
3.593736
210
0.925435
6
2.666667
1.25
1.328889
0.8125
0.629388
0.350694
0.254472
0.2025
0.07438
0.24
0.074074
0.036765
0.044296
0.027083
0.022478
0.014612
0.014969
0.015577
0.008264
0.489855
4,537
50.880959
81.01165
66.22673
0
0
11
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
912.28571
912.45001
912.31018
949.14496
959.33331
2.131679
2.131335
2.131628
2.058819
2.040096
12
6
1
1.575755
16.449383
10.921635
10.819242
7.754287
6.382787
4.53675
16.449383
10.921635
10.819242
7.754287
6.382787
4.53675
0.715191
0.436865
0.300535
0.180332
0.113978
0.075613
3.458019
183.01076
17.811199
7.486111
7.612457
5.797245
0.592495
0.308806
0.163017
0.099813
47.25
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
16
17
3
2
0.666667
1.5
32
-15
0.695652
-1.875
0.125
384.58936
28.375778
0
0
0
0
0
0
356.21356
30.917171
81.645706
29.513493
0
7.336335
0
4.298225
28.375778
7.026261
195.47638
0
12.853045
9.441768
14.337763
0
73.817162
39.699997
92.145988
115.19565
27.097986
0
0
0
0
265
6-[2-(3,3-dimethylbut-1-ynyl)phenyl]quinolin-2-amine
{ "generated_text": "The molecule is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a tert-butynyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine." }
O=C(NCC1CCCCC1)CCc1cc2c(nc1N)cccc2
BACE_266
1
null
4.847712
311.4213
3.6994
2
2
5
23
0
0
3
68.010002
48.167999
93.365501
41.167
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
1
1
1
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8
0
0
5
1
0
0
1
2
2
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24.8095
0
0
17.632999
2.62
0
0
1.7255
4.2318
4.1669
0
0
9.5518
0
0
5.9388
0
0
0
0
6.2003
0
0
0
0
0
0
16.5161
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.1012
0
0
3.5266
2.62
0
0
1.7255
2.1159
2.0834
0
0
9.5518
0
0
5.9388
0
0
0
0
6.2003
0
0
0
0
0
0
16.5161
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
116
252
132
261
32
16.988882
2
2.093102
0.242615
1,398
5.525692
23.129309
15
2.892702
0.287208
25.119713
77.105347
109.99676
48.5
6,123
8,784
19.595463
6
6,409
12,761
121.56522
90
726
82
18.301157
5.06158
1.552656
545
252
10.956522
1.618148
13.553768
8.630118
6.533548
4.770443
3.360887
1.728541
0.589294
0.345205
0.197986
0.116352
0.067218
0.035276
1,156.3239
83.745995
5.360313
210
1.035614
4
2.222222
0.8125
1.257778
0.569444
0.263673
0.248264
0.143865
0.10125
0.086624
0.16
0.06734
0.025391
0.050311
0.023727
0.011985
0.013792
0.008463
0.005956
0.005775
0.366965
5,979
48.5844
77.105347
69.050476
0
0
11.75
14
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,195.869
1,196.6068
1,195.9844
1,370.8959
1,418.2729
1.579669
1.578711
1.57952
1.38316
1.338273
14
7
1
1.349561
16.070704
11.220346
9.777292
7.973984
6.237563
4.087
16.070704
11.220346
9.777292
7.973984
6.237563
4.087
0.698726
0.448814
0.296282
0.194487
0.124751
0.083408
3.6922
171.3454
17.811199
8.909091
8.59375
6.8992
0.568737
0.321687
0.167428
0.097327
48.166668
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
16
17
3
2
0.666667
1.5
32
-15
0.695652
-1.875
0.125
419.64407
19.770582
0
0
0
0
0
0
399.8735
38.244507
47.173035
65.467857
19.770582
4.602582
0
4.298225
0
0
240.0873
0
37.570381
9.441768
0
0
39.088078
31.462297
198.85854
58.109009
37.133846
0
7.98017
0
0
266
3-(2-aminoquinolin-3-yl)-N-(cyclohexylmethyl)propanamide
{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine carrying a methyl substituent at position 4 and a cyclohexyl substituent at position 5. It has a role as a chelator. It is a pyrazolidine, a tertiary amino compound and a member of cyclohexanols." }
O=C(N(C)C1CCCCC1)CCc1cc2c(nc1N)cccc2
BACE_267
1
null
4.415669
311.4213
3.5748
2
1
4
23
0
0
3
59.220001
48.167999
93.5308
41.167
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
0
1
0
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
7
0
0
5
1
0
0
1
2
2
0
0
1
0
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6123
0
21.621201
0
0
17.7694
2.3134
0
0
1.9271
4.319
4.2152
0
0
9.64
0
0
0
0
0
0
0
6.2624
4.3627
0
0
0
0
0
17.2239
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6123
0
3.0887
0
0
3.5539
2.3134
0
0
1.9271
2.1595
2.1076
0
0
9.64
0
0
0
0
0
0
0
6.2624
4.3627
0
0
0
0
0
17.2239
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
118
258
137
271
35
16.701199
1.943662
2.067084
0.244696
1,308
5.169961
22.776712
16
2.714447
0.266205
55.560776
79.128006
108.49419
48.5
5,714
8,248
17.489603
7
5,933
11,977
113.73913
84
684
73
18.084345
5.455203
1.454205
504
234
10.173913
1.413989
13.793875
8.547336
6.521913
4.960406
3.464789
1.741112
0.599734
0.341893
0.191821
0.112737
0.065373
0.034139
1,066.3239
77.227806
4.752626
210
1.02568
4
2.888889
1.4375
1.297778
0.548611
0.404082
0.298611
0.197531
0.14125
0.06183
0.16
0.084967
0.041071
0.046349
0.021944
0.018367
0.014931
0.009877
0.007847
0.004756
0.405354
5,190
49.770641
79.128006
68.783485
0
0
11.75
14
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,100.9166
1,101.7444
1,101.0453
1,296.119
1,349.073
1.717586
1.71634
1.717393
1.469361
1.414221
13
7
0.857143
1.44677
16.233841
11.147867
9.825226
8.435036
6.463022
4.070119
16.233841
11.147867
9.825226
8.435036
6.463022
4.070119
0.705819
0.445915
0.288977
0.191705
0.121944
0.079806
3.575874
176.91835
17.811199
8.392734
7.183673
6.499333
0.577847
0.342019
0.175155
0.095379
48.166668
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23
25
16
18
3
1
0.333333
3
35
-17
0.695652
-2.125
0.0625
422.35999
0
0
0
0
0
0
0
422.35999
44.203156
55.753033
55.431999
0
4.602582
0
4.298225
0
7.026261
251.04474
0
30.791382
10.146726
0
0
39.088078
45.187031
203.95961
58.109009
27.097986
0
7.98017
0
0
267
3-(2-aminoquinolin-3-yl)-N-cyclohexyl-N-methylpropanamide
{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine carrying a methyl substituent at position 4 and a cyclohexyl substituent at position 5. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an anxiolytic drug, a sedative and a drug allergen. It is a pyrazolidine, a member of cyclohexanidines and a tertiary amino compound." }
Clc1cc(C[NH+]2CCC(NC(=O)COc3ccc(S(=O)(=O)N)cc3)CC2)c(OC(C)C)c(OC)c1
BACE_270
1
null
3.769551
527.05328
1.0387
5
2
10
35
0
1
3
129.77
86.029999
132.4678
60.112999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
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0
1
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0
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0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
3
0
6
0
0
6
2
0
0
1
6
0
0
0
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
3
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.0804
0
16.815001
0
0
19.046
3.6506
0
0
1.3002
11.7467
0
0
0
8.1207
0
0
5.8767
0
0
3
0
0
0
0
0
0
0
0
44.6609
25.8258
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.2381
0
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8.4116
0
0
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0
0
0
0
0
0
0
0
4.3601
0
2.8025
0
0
3.1743
1.8253
0
0
1.3002
1.9578
0
0
0
8.1207
0
0
5.8767
0
0
3
0
0
0
0
0
0
0
0
14.887
8.6086
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-3.2381
0
0
8.4116
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
178
468.6286
202
378.03418
52
23.462772
1.787234
1.954951
0.206448
4,684
7.872269
33.101608
22
3.225592
0.270191
19,024.082
138.76476
194.9615
76.5
19,437
31,179.316
44.904491
12
19,707
50,289.828
267.65714
201
2,333
174
49.146412
5.340269
5.379584
1,112
536
15.314285
2.573061
20.473354
12.030963
9.408077
6.030596
4.224016
2.482863
0.584953
0.325161
0.180925
0.098862
0.055579
0.031036
3,847.6667
185.71671
7.168681
216
0.975484
10
3.777778
2.25
2.368889
1.3125
0.931429
0.487847
0.373646
0.275
0.251913
0.27027
0.07265
0.043269
0.047378
0.026786
0.021661
0.012509
0.011323
0.008871
0.00933
0.514716
28,187
78.612663
138.76476
117.07726
0
0
19.944445
26
142
21
0
0
32
0
0
152
48
0
0
68
0
0
0
0
0
17
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,729.6221
3,847.8965
3,730.1606
5,621.001
5,946.4004
1.682083
1.641317
1.681789
1.132826
1.067973
19
10
0.9
1.360816
26.337212
17.728077
17.718124
12.358918
10.008419
7.147551
25.587212
16.545063
15.92274
11.366506
9.189323
6.473461
0.731063
0.447164
0.306207
0.186336
0.120912
0.080918
4.531433
305.31454
30.496662
14.372155
13.5381
12.522936
0.586463
0.315989
0.164421
0.097742
85.583336
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
35
37
18
18
3
3
1
1
33
-15
0.514286
-1.666667
0.166667
631.745
16.321972
0
0
0
0
0
0
615.42303
78.330086
42.826706
102.15342
49.077415
2.646255
13.209926
0
0
0
343.50119
25.756348
24.717337
11.785924
33.795429
0
26.907076
72.091431
147.29245
216.19366
52.966534
-0.07328
7.98017
0
12.331894
270
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino group of alosetron. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alosetron." }
Oc1ccc(cc1C1CCCCC1)CC[NH3+]
BACE_271
1
null
3.657577
220.3306
2.1761
1
2
3
16
0
0
2
47.869999
31.834
65.349602
29.979
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
0
1
0
0
1
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0
0
0
0
0
0
0
0
0
0
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0
1
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7
0
0
3
1
0
0
0
3
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
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0
0
0
0
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0
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0
0
0
0
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0
0
0
0
0
0
0
0
0
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0
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0
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0
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0
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0
22.687401
0
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11.9237
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7.9047
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0
0
0
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0
0
0
0
0
0
0
3.2411
0
0
3.9746
2.3645
0
0
0
2.6349
0
0
7.8043
0
0
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0
0
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0
0
0
0
0
14.5333
0
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0
0
78
141
89
149
22
11.325921
1.92
2.029664
0.297141
442
3.683333
16.037172
10
2.227217
0.268742
17.320509
46.969444
63.850559
33.5
1,887
2,545
9.40625
4
1,817
3,180
55.25
38
276
44
10.069061
3.939808
1.180822
229
111
6.9375
0.953125
9.913469
6.420366
4.831656
3.602392
2.704196
1.37046
0.619592
0.377669
0.219621
0.128657
0.077263
0.041529
342.16666
18.017771
2.464083
36
1.133006
2.5
1.555556
0.875
0.724444
0.423611
0.221224
0.043403
0.032754
0.015625
0
0.147059
0.070707
0.039773
0.038129
0.024918
0.018435
0.0062
0.010918
0.015625
0
0.371764
1,261
31.960318
46.969444
47.784073
0
0
8.25
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
380.10715
380.16864
380.12381
406.88354
412.91769
2.220791
2.220522
2.220715
2.108012
2.08511
9
5
0.8
1.888023
11.380469
7.808862
6.506982
5.31891
4.337551
2.68182
11.380469
7.808862
6.506982
5.31891
4.337551
2.68182
0.711279
0.459345
0.295772
0.189961
0.12393
0.081267
2.842446
103.48567
12.456747
6.07438
5.264463
4.729189
0.553943
0.323874
0.183059
0.104324
31.833334
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
16
17
12
12
2
2
1
1
22
-10
0.75
-1.666667
0.166667
332.55789
7.06141
0
0
0
0
0
0
325.49649
38.241879
25.739992
61.570232
0
5.29251
5.065188
0
0
0
196.6481
23.447638
0
0
0
0
30.508081
21.079193
146.61107
65.727913
0
0
8.188327
0
36.995682
271
2-(3-cyclohexyl-4-hydroxyphenyl)ethylazanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of cyclohexylamine. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a cyclohexylamine." }
Oc1ccc(cc1CC)CC[NH3+]
BACE_272
1
null
3.180456
166.2401
0.9273
1
2
3
12
0
0
1
47.869999
26.500999
48.800201
23.413
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
0
1
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
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
3
0
0
0
0
3
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.4392
0
8.2275
0
0
11.0178
0
0
0
0
6.9714
0
0
7.5578
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.377
0
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0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.4392
0
2.7425
0
0
3.6726
0
0
0
0
2.3238
0
0
7.5578
0
0
0
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13.377
0
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0
0
0
54
117
60
119
15
7.45472
1.714286
1.86121
0.366256
204
3.090909
12.124875
6
1.959148
0.30303
20.76054
29.602381
42.043949
25.5
824
1,261
6.333334
3
706
1,552
34
26
96
24
8.569358
3.387554
1.25897
128
67
5.583334
0.916667
7.507691
4.375854
2.920172
1.990259
1.281664
0.664548
0.625641
0.364655
0.194678
0.11057
0.064083
0.039091
166.66667
0
2.020856
6
1.093964
2.5
1.333333
0.6875
0.573333
0.263889
0.121633
0
0
0
0
0.208333
0.088889
0.045833
0.052121
0.037698
0.030408
0
0
0
0
0.463283
502
21.328571
29.602381
35.577225
0
0
6.75
0
7
0
0
0
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0
0
0
0
0
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0
0
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
165.0119
165.05699
165.02412
184.64793
189.07298
2.947959
2.947344
2.947787
2.700922
2.652421
7
4
0.75
2.331222
8.974691
5.774387
4.613365
3.692378
2.75208
1.634101
8.974691
5.774387
4.613365
3.692378
2.75208
1.634101
0.747891
0.481199
0.307558
0.205132
0.137604
0.096124
2.348244
62.397259
10.083333
4.888889
4
4.108025
0.544841
0.326999
0.171062
0.088339
26.5
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12
12
6
6
1
1
1
1
11
-5
0.5
-1.666667
0.166667
260.72852
24.87092
0
0
0
0
0
0
235.8576
27.99283
17.159994
61.570232
17.809509
5.29251
0
0
0
0
130.90344
23.447638
0
0
0
0
27.465719
18.036831
80.866417
65.727913
0
0
8.188327
0
36.995682
272
2-(3-ethyl-4-hydroxyphenyl)ethylazanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of phenylephrine. It is a conjugate acid of a phenylephrine." }
Oc1ccc(cc1)CC([NH3+])C
BACE_273
1
null
3.09691
152.21359
0.3624
1
2
2
11
0
1
1
47.869999
25.167
43.576199
21.577999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
0
0
0
0
1
0
1
0
0
4
1
0
0
0
2
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
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0
0
0
0
0
0
0
0
4.641
0
2.7898
0
0
13.6334
2.149
0
0
0
4.0999
0
0
7.7407
0
0
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0
0
0
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0
12.4882
0
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0
0
0
0
4.641
0
2.7898
0
0
3.4083
2.149
0
0
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2.05
0
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7.7407
0
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12.4882
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50
111
53
109
11
6.761573
1.692308
1.84908
0.384571
166
3.018182
11.226093
6
1.980826
0.327777
19.26136
25.652382
37.263268
23.5
682
1,096
5.140496
3
589
1,406
30.181818
22
90
18
7.89017
2.975169
1.342162
115
60
5.454546
1.041322
6.748179
3.792374
2.975743
1.520504
1.0344
0.491906
0.613471
0.344761
0.212553
0.108607
0.06465
0.037839
134.66667
0
2.349112
6
1.034284
3
0.888889
0.5
0.502222
0.173611
0.161633
0
0
0
0
0.272727
0.063492
0.045455
0.062778
0.028935
0.053878
0
0
0
0
0.527264
408
18.914286
25.652382
31.955269
0
0
6.25
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
134.07143
134.11243
134.08253
151.92236
155.94514
2.720164
2.719537
2.719993
2.475308
2.427131
7
4
0.75
2.171297
8.267585
5.181541
4.755447
2.940166
2.231484
1.328892
8.267585
5.181541
4.755447
2.940166
2.231484
1.328892
0.751599
0.471049
0.339675
0.210012
0.139468
0.102222
2.272448
53.685532
9.090909
4.132653
5.289256
3.415416
0.565152
0.272526
0.137492
0.081316
25.166666
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11
11
6
6
1
1
1
1
11
-5
0.545455
-1.666667
0.166667
234.53142
28.385729
0
0
0
0
0
0
206.14568
17.972143
17.159994
61.570232
21.32432
2.646255
5.065188
0
0
0
108.79327
23.447638
0
0
0
0
17.159994
30.111975
58.951534
59.676266
0
0
8.188327
0
36.995682
273
1-(4-hydroxyphenyl)propan-2-ylazanium
{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of phenylethanolamine arising from protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine." }
Oc1ccc(cc1)CC[NH3+]
BACE_274
1
null
2.69897
138.187
-0.0151
1
2
2
10
0
0
1
47.869999
23.334
39.158001
19.743
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
1
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
4
0
0
0
0
2
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.4066
0
0
13.292
0
0
0
0
3.9644
0
0
7.3587
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.2938
0
0
0
0
0
0
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0
0
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0
0
0
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.7033
0
0
3.323
0
0
0
0
1.9822
0
0
7.3587
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.2938
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
105
47
102
10
6.356108
1.764706
1.888175
0.396647
127
2.822222
10.175303
5
1.970951
0.338843
9.591663
22.109524
32.133564
21.5
529
885
4.56
2
452
1,166
25.4
19
64
18
7.300317
2.909267
1.339989
102
53
5.3
0.96
5.877935
3.398527
2.270001
1.401792
0.866739
0.392741
0.587794
0.339853
0.189167
0.10783
0.06191
0.035704
100.33334
0
2.063157
6
1.019558
2
0.888889
0.25
0.342222
0.145833
0.080816
0
0
0
0
0.2
0.074074
0.025
0.057037
0.036458
0.040408
0
0
0
0
0.432978
296
16.664286
22.109524
29.885096
0
0
5.75
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
99.464287
99.501183
99.474289
115.53013
119.15063
2.766072
2.76531
2.765861
2.469541
2.412559
7
4
0.75
2.132172
7.397341
4.825698
3.914573
2.832352
2.026039
1.176746
7.397341
4.825698
3.914573
2.832352
2.026039
1.176746
0.739734
0.48257
0.326214
0.217873
0.144717
0.106977
2.199739
46.008682
8.1
4
4.48
3.24
0.54
0.292239
0.147617
0.08511
23.333334
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10
10
6
6
1
1
1
1
11
-5
0.6
-1.666667
0.166667
208.16716
28.385729
0
0
0
0
0
0
179.78143
13.522781
17.159994
61.570232
21.32432
2.646255
5.065188
0
0
0
86.878395
23.447638
0
0
0
0
17.159994
19.80625
26.079208
76.490067
0
0
8.188327
0
36.995682
274
2-(4-hydroxyphenyl)ethylazanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of phenylethanolamine. It has a role as a human metabolite. It is a conjugate acid of a phenylethanolamine." }
O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C
BACE_276
1
null
9.187087
403.55969
5.7644
2
2
7
30
0
1
3
68.010002
62.918999
125.2695
56.700001
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
3
0
0
8
1
0
0
1
5
2
1
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24.6164
0
8.755
0
0
30.468201
1.6327
0
0
1.8618
12.3531
4.4684
2.1535
0
10.0573
0
0
6.1365
0
0
0
0
6.6455
0
0
0
0
0
0
17.5879
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9233
0
2.9183
0
0
3.8085
1.6327
0
0
1.8618
2.4706
2.2342
2.1535
0
10.0573
0
0
6.1365
0
0
0
0
6.6455
0
0
0
0
0
0
17.5879
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
156
328
179
353
46
20.284718
1.791045
1.966307
0.222032
2,770
6.367816
28.61606
21
3.098069
0.251617
7,795.2988
115.31527
155.89389
62.5
11,579
16,589
33.422222
11
11,664
23,447
184.66667
132
1,580
130
22.41239
5.512394
1.604252
776
372
12.4
2.093333
18.750284
10.667681
9.461995
5.531155
3.620488
2.083923
0.625009
0.333365
0.205696
0.100566
0.053242
0.028547
2,277.9238
127.6946
5.394335
210
1.000095
8
4
2.0625
1.84
1.145833
0.850612
0.454861
0.40262
0.3425
0.214876
0.25
0.086957
0.044837
0.044878
0.028646
0.021811
0.012996
0.013421
0.01181
0.007958
0.515355
13,365
67.670334
115.31527
86.549492
0
0
15.25
14
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,276.7322
2,277.7673
2,276.8936
2,521.5405
2,587.8872
1.836676
1.835885
1.836554
1.669607
1.629855
16
8
1
1.493177
21.88854
14.136848
13.870813
10.28069
7.96457
5.489569
21.88854
14.136848
13.870813
10.28069
7.96457
5.489569
0.729618
0.441777
0.301539
0.186922
0.117126
0.0752
4.047958
256.71964
24.638672
10.744802
10.00378
8.824588
0.595357
0.320549
0.155992
0.086827
62.916668
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
32
16
17
3
2
0.666667
1.5
32
-15
0.533333
-1.875
0.125
560.75006
0
0
0
0
0
0
0
560.75006
71.405602
74.22966
65.467857
0
11.161491
0
4.298225
0
7.026261
327.16098
0
37.570381
9.441768
0
0
84.122887
46.316166
247.78938
90.395477
37.133846
0
7.98017
0
0
276
3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-(3,3-dimethylbutyl)-2-methylpropanamide
{ "generated_text": "The molecule is a member of the class of cyclohexanols that is cyclohexane-1,3-diol in which the hydrogens at position 2 are replaced by aminomethyl and 2-(tert-butylamino)ethyl groups. It is a tertiary amino compound, a member of cyclohexanols and a primary amino compound." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(O)C1
BACE_277
1
null
9.05061
615.73102
1.4277
5
5
13
44
0
7
4
135.58
112.917
159.5174
70.75
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
8
0
0
8
6
0
0
3
4
0
1
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
2
3
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.98
0
20.952
0
0
27.898001
7.9967
0
0
4.7631
5.7143
0
0.7182
0
0
4.8566
0
12.5126
0
0
0
0
0
4.2648
0
0
0
0
34.598301
57.829102
0
0
0
0
36.194302
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.66
0
2.619
0
0
3.4873
1.3328
0
0
1.5877
1.4286
0
0.7182
0
0
4.8566
0
6.2563
0
0
0
0
0
4.2648
0
0
0
0
17.2992
19.2764
0
0
0
0
18.097099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
611
268
545
71
29.936663
1.802048
1.974625
0.182767
6,673
7.053911
37.932861
29
2.793517
0.180707
312,561
208.65996
250.59888
98
27,858
46,473
50.258263
16
28,457
78,496
303.31818
200
4,546
204
83.979424
7.176652
2.481421
1,065
510
11.590909
1.60124
25.639423
15.516383
12.362733
9.282091
6.120418
4.239378
0.582714
0.330136
0.184518
0.106691
0.05829
0.034749
5,968.6665
341.94708
4.724684
900
0.990407
11.5
5.777778
4.416667
2.944444
2.126111
1.286531
1.286565
0.873299
0.877531
0.590146
0.244681
0.086235
0.062207
0.039259
0.027612
0.016285
0.014456
0.009597
0.010204
0.007026
0.510536
32,560
109.06581
208.65996
131.96512
0
0
25.5
33
114
0
0
70
0
0
0
80
0
0
100
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
5,936.9702
5,944.542
5,934.9561
7,535.7271
7,983.749
1.747289
1.745122
1.747635
1.381392
1.306107
14
7
1
1.562981
32.017933
20.927597
19.40654
15.597408
12.320677
8.861108
32.017933
20.927597
19.40654
15.597408
12.320677
8.219283
0.72768
0.445268
0.28965
0.179281
0.11734
0.073386
4.854597
465.16443
36.713715
16.815805
14.273214
14.031152
0.586174
0.341946
0.187359
0.10166
112.91666
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
47
22
22
4
4
1
1
40
-18
0.5
-1.636364
0.181818
801.03918
1.780932
0
0
0
0
0
0
799.25824
87.809677
96.380585
138.86769
0
5.29251
11.360349
0
0
35.550434
425.77795
35.057926
60.594009
43.034393
0
0
67.9608
38.272877
304.05246
152.16188
34.923889
7.98017
32.336994
0
24.663788
277
None
{ "generated_text": "The molecule is a peptide cation obtained by protonation of the secondary amino group of rolapitant. It is a conjugate acid of a rolapitant." }
Fc1cc(ccc1C)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_278
1
null
9.004365
498.6525
3.387
4
3
9
36
0
3
4
88.059998
80.667999
137.41141
61.209
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
7
0
0
5
3
0
0
1
6
0
2
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
23.623501
0
21.0779
0
0
19.709801
4.8976
0
0
1.4551
14.1921
0
3.5822
0
0
5.4933
0
5.9322
0
0
0
0
7.3551
0
0
0
0
0
17.9981
16.596399
9.7078
0
0
0
18.4692
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.7247
0
3.0111
0
0
3.942
1.6325
0
0
1.4551
2.3653
0
1.7911
0
0
5.4933
0
5.9322
0
0
0
0
7.3551
0
0
0
0
0
17.9981
16.596399
9.7078
0
0
0
18.4692
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
194
445
225
433
55
24.849066
1.815126
1.994218
0.200606
4,246
6.739683
32.779041
28
2.968303
0.216398
22,837.65
152.82742
195.99754
78
18,005
27,161
38.67284
14
18,547
41,698
235.88889
166
2,516
166
44.272758
6.098399
2.131836
969
456
12.666667
1.666667
22.234789
13.143749
12.058058
6.916031
5.538876
3.720377
0.617633
0.337019
0.207898
0.103224
0.060205
0.035098
3,602.9238
250.49045
5.596534
840
1.011058
11.5
4
3.1875
2.644445
1.236111
1.297143
0.883681
0.652809
0.50125
0.384042
0.294872
0.071429
0.057955
0.048081
0.022073
0.024474
0.016067
0.0128
0.01023
0.008001
0.55798
20,709
85.340477
152.82742
105.66746
0
0
19.5
16
45
0
0
26
0
0
0
22
0
0
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,733.4346
3,736.6484
3,732.6597
4,457.2925
4,655.2808
1.564397
1.563082
1.564567
1.3109
1.256518
16
8
1
1.379186
26.087212
16.928072
17.203289
11.85209
10.206411
7.701216
26.087212
16.928072
17.203289
11.85209
9.743023
7.701216
0.724645
0.434053
0.296608
0.176897
0.110716
0.072653
4.47112
345.32803
28.936712
12.862581
12.571786
10.338911
0.60043
0.316844
0.166125
0.098747
80.666664
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
39
19
21
4
2
0.5
2
40
-19
0.527778
-2
0.105263
677.65002
1.780932
0
0
0
0
0
0
675.86914
94.011833
38.819675
89.010406
20.673861
10.58502
5.680174
0
0
25.182302
393.68677
28.171394
24.717337
27.216984
0
0
48.077168
49.532818
332.80533
84.453911
34.435734
15.387257
8.188327
0
24.663788
278
None
{ "generated_text": "The molecule is an ammonium ion that is the conjugate acid of spermidine, obtained from the protonation of the primary amino group. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of a spermidine." }
Fc1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_279
1
null
9
484.62601
2.9008
4
3
9
35
0
3
4
88.059998
79.000999
132.37019
59.374001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
7
0
0
6
3
0
0
1
5
0
2
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.5646
0
20.943001
0
0
22.087601
4.8272
0
0
1.4246
11.8715
0
3.566
0
0
5.4596
0
5.8641
0
0
0
0
7.3233
0
0
0
0
0
17.837601
16.4387
9.6694
0
0
0
17.5972
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8911
0
2.9919
0
0
3.6813
1.6091
0
0
1.4246
2.3743
0
1.783
0
0
5.4596
0
5.8641
0
0
0
0
7.3233
0
0
0
0
0
17.837601
16.4387
9.6694
0
0
0
17.5972
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
188
437
217
422
52
24.443602
1.842105
2.01051
0.202263
3,914
6.578151
32.013271
27
2.864222
0.21695
6,967.5088
146.83182
188.68707
76
16,653
25,512
37.095509
13
17,194
39,794
223.65715
156
2,368
145
43.147968
5.686362
2.128223
895
421
12.028571
1.57551
21.312138
12.727082
11.604442
6.568815
5.43948
3.545735
0.608918
0.334923
0.207222
0.102638
0.060439
0.034762
3,332.3857
238.036
5.437647
840
1.00477
11
3.333333
3.125
2.453333
1.180556
1.217143
0.796875
0.578735
0.49
0.359351
0.289474
0.061728
0.060096
0.045432
0.021465
0.023407
0.015035
0.012057
0.010652
0.007646
0.539346
18,620
82.537239
146.83182
103.20336
0
0
19
16
45
0
0
26
0
0
0
22
0
0
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,446.9404
3,450.0151
3,446.1812
4,140.0225
4,329.5015
1.564228
1.562875
1.564406
1.303824
1.248378
15
8
0.875
1.381061
25.216969
16.517389
16.707445
11.190309
10.107083
7.368343
25.216969
16.517389
16.707445
11.190309
9.643695
7.368343
0.720485
0.434668
0.298347
0.174849
0.112136
0.072239
4.420821
331.93774
27.962095
12.657976
12.835274
10.112673
0.59568
0.308919
0.169209
0.099595
79
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
35
38
19
21
4
2
0.5
2
40
-19
0.542857
-2
0.105263
651.45294
1.780932
0
0
0
0
0
0
649.672
83.99115
47.399673
89.010406
20.673861
7.938765
5.680174
0
0
25.182302
371.5766
28.171394
24.717337
27.216984
0
0
48.077168
45.445873
299.93298
95.216072
34.435734
15.387257
8.188327
0
24.663788
279
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)/C(=N\OC)/C)C(=O)N(CCC)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE_280
1
null
9
639.75238
3.8163
6
3
17
46
0
2
3
117.07
114.003
172.9623
78.015999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
1
0
1
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
7
0
0
10
2
0
0
3
8
0
0
0
0
1
0
1
0
0
0
1
0
1
0
0
0
0
1
2
2
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
21.191601
0
18.6343
0
0
34.2458
1.8606
0
0
4.6055
13.5411
0
0
0
0
4.9306
0
5.9018
0
0
0
6.2832
0
4.2721
0
0
0
0
17.8848
37.3339
15.6962
0
0
0
35.671398
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2383
0
2.662
0
0
3.4246
0.9303
0
0
1.5352
1.6926
0
0
0
0
4.9306
0
5.9018
0
0
0
6.2832
0
4.2721
0
0
0
0
17.8848
18.667
7.8481
0
0
0
17.835699
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
659
255
596
70
30.62981
1.792208
1.946174
0.180687
8,310
8.028986
40.006592
23
3.247057
0.199432
474,295.25
211.35031
269.93579
102
33,841
57,200
63.652172
14
33,862
95,750
361.30435
244
5,396
286
70.619026
6.787743
2.42448
1,391
681
14.804348
2.090737
27.185863
15.489066
11.159664
7.443664
5.22016
3.075566
0.590997
0.322689
0.17437
0.094224
0.053267
0.02986
7,526.8335
278.24304
5.887751
216
0.968067
10.5
4.666667
3.5
2.528889
1.923611
1.364898
0.989583
0.921139
0.525
0.496174
0.21875
0.072917
0.05
0.035123
0.025648
0.017499
0.012526
0.011514
0.006646
0.006616
0.450623
46,761
108.65618
211.35031
140.16576
0
0
27
42
138
0
0
76
0
0
0
94
0
0
106
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
6,975.3335
6,983.8916
6,973.4131
9,013.1328
9,581.6309
2.036586
2.034232
2.036932
1.600172
1.510841
19
10
0.9
1.715056
33.639252
22.07365
19.157188
15.108159
12.266019
8.239004
33.639252
22.07365
19.157188
15.108159
12.266019
8.239004
0.731288
0.459868
0.299331
0.191243
0.125163
0.07999
5.130875
459.55774
40.313076
21.178423
16.909212
18.560162
0.563665
0.326541
0.176776
0.096622
114
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
46
48
18
18
3
3
1
1
33
-15
0.391304
-1.666667
0.166667
852.13538
1.780932
0
0
0
0
0
0
850.35443
105.49371
102.43847
110.94414
9.751966
24.228867
16.425537
0
0
35.550434
447.30228
28.171394
47.659954
43.034393
0
11.863713
37.771442
88.147522
261.31158
250.92554
35.014828
0
23.571255
0
24.663788
280
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of N(1),N(8)-bis(sinapoyl)-spermidine. The major species at pH 7.3. It has a role as a plant metabolite. It is a conjugate acid of a N(1),N(8)-bis(sinapoyl)-spermidine." }
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]Cc2cc(ccc2)C(C)C)ccc3)c1)CCC
BACE_281
1
null
9
637.85242
4.7983
4
4
10
45
0
3
4
132.96001
101.252
169.3869
80.956001
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
9
0
0
11
3
0
0
1
7
0
0
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18.7076
0
24.640499
0
0
45.476299
4.9539
0
0
1.3543
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0
5.3
0
12.7707
0
0
0
0
0
3.4917
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0
0
0
18.4599
54.903801
9.5547
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4.1342
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0
5.3
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18.4599
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0
228
529.02368
261
459.92307
72
31.205173
1.85567
2.000602
0.179014
7,640
7.717172
39.169373
27
3.235786
0.197187
42,068.363
210.08197
261.36218
95.666664
32,023
47,048.309
55.259258
14
32,956
70,705.844
339.55554
234
4,750
261
58.267174
6.813036
5.334925
1,386
661
14.688889
2.065185
27.258741
16.610451
12.937384
8.853673
5.892048
3.582818
0.60575
0.346051
0.196021
0.109305
0.060123
0.034122
5,952.6514
333.69046
5.255787
3,168
1.038153
10.5
4.888889
3.1875
2.457778
1.916667
1.404082
0.848958
0.892164
0.54375
0.384247
0.21875
0.074074
0.044271
0.033668
0.024573
0.017123
0.009872
0.011014
0.007449
0.005911
0.440793
41,929
109.52304
210.08197
142.54144
0
0
24.277779
36
120
22
0
0
0
0
0
78
27
0
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6,245.8867
6,451.6064
6,246.8125
8,187.3413
8,456.6211
1.75577
1.705981
1.755504
1.345599
1.299201
19
10
0.9
1.443203
32.648766
22.371996
21.011414
16.717384
12.897173
8.780737
32.398766
21.550882
19.664452
15.536035
12.074092
8.33197
0.719973
0.448977
0.297946
0.191803
0.123205
0.079352
5.053554
463.29333
38.304337
19.041241
15.291914
16.208046
0.578651
0.328972
0.166644
0.090516
100.80556
0
0
0
3
0
0
0
0
0
0
0
0
0
1
0
0
0
0
45
48
28
30
4
2
0.5
2
58
-28
0.622222
-2
0.071429
842.34027
1.780932
0
0
0
0
0
0
840.55939
97.502098
111.24863
119.12807
9.751966
10.296313
14.433915
0
0
0
479.97931
28.171394
24.717337
6.779002
33.175568
0
73.817162
72.592865
318.65012
209.97276
33.920502
0
15.87979
0
24.663788
281
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of ertapenem. It is a conjugate acid of an ertapenem." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2cccnc2)C1
BACE_283
1
null
8.853872
706.84161
2.2691
6
4
16
51
0
7
5
137.47
124.584
186.7243
84.255997
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0
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1
1
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1
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1
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3
0
9
0
0
12
6
0
0
3
5
0
1
0
0
1
0
2
0
0
0
0
1
1
0
0
0
0
1
3
1
0
0
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2
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0
0
0
0
0
0
14.099
0
24.058599
0
0
42.395401
8.9917
0
0
4.9142
8.4577
0
0.7362
0
0
5.1647
0
12.7696
0
0
0
0
6.1383
4.3395
0
0
0
0
19.106701
58.819698
10.0203
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1.6381
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0
6.1383
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264
703
309
640
81
35.887306
1.87156
2.021162
0.166928
10,427
8.17804
43.09124
33
3.257691
0.18246
419,118.94
253.17661
305.54596
112.5
44,168
72,222
72.523643
17
46,055
122,320
408.90195
272
6,982
353
86.448418
7.454803
2.44916
1,628
768
15.058824
2.221453
29.564178
17.89653
14.003196
10.472217
6.938174
4.733401
0.57969
0.325391
0.18186
0.104722
0.05734
0.0343
9,230
605.34979
5.597092
5,400
0.976174
12
6
4.354167
3.220556
2.271945
1.357642
1.392503
0.98441
0.901906
0.681055
0.218182
0.077922
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0.03834
0.026114
0.014919
0.013787
0.009557
0.00893
0.006677
0.461507
59,333
127.70534
253.17661
154.12987
0
0
28.75
79
172
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0
98
0
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0
80
0
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100
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4
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0
9,227.1787
9,237.7266
9,225.3975
11,998.31
12,716.516
1.48382
1.482157
1.483967
1.14878
1.085713
19
10
0.9
1.321878
36.545029
24.48324
22.248779
18.15173
14.392596
10.13193
36.545029
24.48324
22.248779
18.15173
14.392596
9.490105
0.716569
0.44515
0.288945
0.181517
0.118947
0.074141
5.482875
565.82837
42.033504
20.16498
17.48197
16.619701
0.580882
0.338043
0.184534
0.0999
124.58334
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
51
55
28
28
5
5
1
1
51
-23
0.54902
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0.178571
908.82416
1.780932
0
0
0
0
0
0
907.04321
94.361916
96.902084
171.64967
21.84379
7.938765
11.360349
0
0
35.550434
469.21713
28.423664
70.035774
43.034393
0
0
76.540794
49.49913
325.89627
223.67763
34.923889
7.98017
24.148668
0
24.663788
283
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)C(O)C1[NH2+]CC(OCc2ncccc2)C1
BACE_284
1
null
8.823909
706.84161
2.4842
6
4
16
51
0
7
5
137.47
124.584
186.35229
84.255997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
1
0
0
0
0
1
1
1
0
0
0
1
0
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0
0
0
0
0
0
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0
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0
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0
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0
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0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
9
0
0
12
6
0
0
3
5
0
1
0
0
1
0
2
0
0
0
0
1
1
0
0
0
0
1
3
1
0
0
0
2
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
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0
0
0
0
0
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0
0
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0
0
0
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0
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0
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0
0
0
0
14.0963
0
23.9366
0
0
42.4711
8.9464
0
0
4.9087
8.2296
0
0.7351
0
0
5.1534
0
12.7632
0
0
0
0
6.482
4.3373
0
0
0
0
19.094
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9.955
0
0
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36.9963
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4.6988
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2.6596
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3.5393
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1.6362
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0
0.7351
0
0
5.1534
0
6.3816
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6.482
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0
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19.094
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9.955
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18.4981
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0
264
703
309
642
81
35.887306
1.87156
2.021162
0.166928
10,427
8.17804
43.09124
33
3.257691
0.18246
419,118.94
253.17661
305.54596
112.5
44,168
72,134
72.523643
17
46,055
122,010
408.90195
272
6,982
353
86.742699
7.453776
2.452439
1,628
768
15.058824
2.221453
29.564178
17.906595
13.962997
10.456789
6.927329
4.726919
0.57969
0.325574
0.181338
0.104568
0.057251
0.034253
9,230
605.34979
5.597092
5,400
0.976723
12
6
4.354167
3.220556
2.271945
1.357642
1.392503
0.98441
0.901906
0.681055
0.218182
0.077922
0.053755
0.03834
0.026114
0.014919
0.013787
0.009557
0.00893
0.006677
0.461507
59,333
127.70534
253.17661
154.084
0
0
28.75
75
167
0
0
96
0
0
0
80
0
0
100
0
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4
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0
9,218.417
9,229.124
9,216.6592
12,025.243
12,753.315
1.484998
1.48331
1.485142
1.146682
1.083159
19
10
0.9
1.321878
36.545029
24.48324
22.248779
18.15173
14.392596
10.13193
36.545029
24.48324
22.248779
18.15173
14.392596
9.490105
0.716569
0.44515
0.288945
0.181517
0.118947
0.074141
5.482875
565.82837
42.033504
20.16498
17.48197
16.619701
0.580882
0.338043
0.184534
0.0999
124.58334
0
0
2
3
0
0
0
0
0
0
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0
0
0
0
0
51
55
28
28
5
5
1
1
51
-23
0.54902
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0.178571
908.82416
1.780932
0
0
0
0
0
0
907.04321
94.361916
105.48208
160.88751
10.921895
5.29251
11.360349
4.988153
0
35.550434
479.97931
28.423664
70.035774
43.034393
0
0
76.540794
55.432873
314.97437
228.66577
34.923889
7.98017
24.148668
0
24.663788
284
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
s1ccnc1-c1cc(cc(F)c1)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_285
1
null
8.721247
597.76367
2.8356
6
3
12
42
0
3
5
138.42
94.167999
159.655
71.950996
0
0
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0
1
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1
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1
1
0
0
1
1
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1
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0
0
4
0
8
0
0
7
3
0
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1
7
0
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0
0
1
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1
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2
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0
0
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1
1
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1
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19.5037
0
22.379499
0
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24.742599
4.6067
0
0
1.3231
15.2887
0
3.524
0
0
5.4792
0
5.9694
0
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0
0
13.2606
0
0
0
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18.3132
17.315001
17.9853
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18.5439
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4.8759
0
2.7974
0
0
3.5347
1.5356
0
0
1.3231
2.1841
0
1.762
0
0
5.4792
0
5.9694
0
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0
0
6.6303
0
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18.3132
17.315001
8.9926
0
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18.5439
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0
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0
0
226
543.44446
263
514.66669
63
30.106562
1.894737
2.047916
0.182251
6,403
7.436701
37.112129
32
3.030954
0.203366
12,840.479
190.69762
239.46799
91.5
27,563
41,816.332
48.523811
15
29,031
66,086.664
304.90475
212
3,902
192
53.025105
6.616372
2.229872
1,230
570
13.571428
1.802721
24.860306
14.693208
12.959935
7.549784
6.030024
4.019615
0.591912
0.319418
0.193432
0.094372
0.055834
0.03092
5,502.6523
434.80353
6.011449
4,200
0.958253
12
4
3.465278
2.814445
1.423333
1.434331
0.943559
0.739229
0.620316
0.439961
0.26087
0.061538
0.055004
0.041389
0.020628
0.021408
0.013876
0.011033
0.009258
0.006567
0.495005
33,861
102.28481
190.69762
130.43182
0
0
22.694445
45
106
31
0
31
0
0
0
42
40
0
36
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,523.0654
5,571.0273
5,522.3359
6,741.7998
7,029.498
1.416662
1.405926
1.416757
1.170195
1.124295
17
9
0.888889
1.228788
30.260756
20.475845
20.135866
14.682335
12.431912
10.022478
29.907202
20.021721
19.552563
14.001149
11.623353
8.865343
0.712076
0.435255
0.291829
0.175014
0.111763
0.070923
4.972996
432.94931
33.79443
15.826229
16.027102
12.734247
0.589087
0.318971
0.176981
0.100709
94.166664
0
1
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
42
46
24
26
5
3
0.6
1.666667
49
-23
0.571429
-1.916667
0.125
743.51007
1.780932
0
0
0
0
0
0
741.72913
93.216339
38.819675
133.07764
38.974442
9.895092
5.680174
0
0
25.182302
398.66437
38.175629
24.717337
36.658752
0
15.935058
30.917171
54.025871
289.99054
160.76544
44.084885
7.407086
16.168497
0
24.663788
285
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(cc(c1)C#C)CC(NC(=O)COC)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_286
1
null
8.721247
538.67328
3.7644
5
4
11
39
0
3
4
97.290001
90.167999
142.64571
64.190002
0
0
0
0
0
0
0
1
0
1
1
0
1
1
0
1
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
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1
0
0
0
0
0
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0
0
0
0
0
0
0
0
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0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
8
1
0
5
3
0
1
1
6
0
2
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
2
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.443501
0
22.247999
7
0
18.130899
4.5538
0
3.8796
1.2956
13.0911
0
3.5151
0
0
5.446
0
5.8949
0
0
0
0
7.3507
0
0
0
0
0
18.117201
17.121
17.873301
0
0
0
17.9799
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8609
0
2.781
7
0
3.6262
1.5179
0
3.8796
1.2956
2.1818
0
1.7576
0
0
5.446
0
5.8949
0
0
0
0
7.3507
0
0
0
0
0
18.117201
17.121
8.9366
0
0
0
17.9799
0
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0
0
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0
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0
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0
0
0
0
0
0
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
509
238
478
59
26.928509
1.828125
1.994662
0.192705
5,232
7.060729
34.909748
28
2.97737
0.207801
26,016.045
170.75798
217.35873
85
21,998
34,726
43.648914
14
22,542
55,488
268.30768
188
3,132
174
51.362572
6.139066
2.23823
1,054
500
12.820513
1.656805
23.427494
13.726918
12.267015
7.03718
5.745587
3.729459
0.600705
0.326831
0.201099
0.099115
0.058036
0.033299
4,530.5381
291.62787
5.669412
840
0.980494
12
3.555556
3.6875
2.684444
1.354167
1.339592
0.921875
0.665155
0.575625
0.413019
0.285714
0.060264
0.0625
0.043297
0.021841
0.022327
0.014404
0.011086
0.009925
0.007
0.531358
26,326
92.934929
170.75798
116.22961
0
0
21.5
16
66
0
0
26
0
0
0
42
0
0
36
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,583.1069
4,587.2192
4,582.4136
5,603.8789
5,873.7378
1.599002
1.5976
1.599118
1.31598
1.257892
16
8
1
1.406981
28.208532
18.487246
18.022221
12.573171
11.279193
8.133491
28.208532
18.487246
18.022221
12.573171
10.815804
8.133491
0.723296
0.440173
0.295446
0.177087
0.113851
0.07262
4.681499
383.58774
31.867605
14.903718
14.107751
12.178098
0.587149
0.316407
0.173507
0.098028
90.166664
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
42
19
21
4
2
0.5
2
40
-19
0.487179
-2
0.105263
719.42413
15.818947
0
0
0
0
0
0
703.60516
93.216339
38.819675
99.014641
20.673861
9.406118
5.680174
0
14.038015
25.182302
413.39301
38.175629
24.717337
27.216984
0
14.038015
30.917171
54.025871
301.86465
139.24112
40.987972
7.407086
16.168497
0
24.663788
286
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
Fc1cc(ccc1F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_287
1
null
8.69897
502.61639
3.1063
4
3
9
36
0
3
4
88.059998
86.667999
132.58659
59.283001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
7
0
0
5
3
0
0
1
6
0
2
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.4095
0
20.442301
0
0
17.321899
4.4922
0
0
1.3311
10.5932
0
3.4912
0
0
5.3837
0
5.7459
0
0
0
0
7.2845
0
0
0
0
0
17.744101
16.362801
9.6305
0
0
0
33.5597
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
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0
0
0
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0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8524
0
2.9203
0
0
3.4644
1.4974
0
0
1.3311
1.7655
0
1.7456
0
0
5.3837
0
5.7459
0
0
0
0
7.2845
0
0
0
0
0
17.744101
16.362801
9.6305
0
0
0
16.7799
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
194
493
225
457
55
24.849066
1.815126
1.994218
0.200606
4,246
6.739683
32.779041
28
2.968303
0.216398
22,837.65
152.82742
195.99754
79.5
18,005
29,177
38.67284
14
18,547
47,752
235.88889
166
2,516
166
53.337524
5.723399
2.612688
969
456
12.666667
1.666667
21.612753
12.832731
11.722982
6.663799
5.442148
3.596134
0.600354
0.329044
0.20212
0.09946
0.059154
0.033926
3,602.9238
250.49045
5.596534
840
0.987133
11.5
4
3.1875
2.644445
1.236111
1.297143
0.883681
0.652809
0.50125
0.384042
0.294872
0.071429
0.057955
0.048081
0.022073
0.024474
0.016067
0.0128
0.01023
0.008001
0.55798
20,709
85.340477
152.82742
106.53349
0
0
20.25
16
45
0
0
55
0
0
0
22
0
0
57
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
3,721.7678
3,725.676
3,719.7874
4,507.6685
4,730.873
1.56776
1.566239
1.568282
1.300813
1.242695
16
8
1
1.379186
26.087212
16.928072
17.203289
11.85209
10.206411
7.701216
26.087212
16.928072
17.203289
11.85209
9.743023
7.701216
0.724645
0.434053
0.296608
0.176897
0.110716
0.072653
4.47112
345.32803
28.879349
12.82341
12.532698
10.286992
0.60043
0.316844
0.166125
0.098747
86.666664
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
39
19
21
4
2
0.5
2
40
-19
0.527778
-2
0.105263
655.56616
1.780932
0
0
0
0
0
0
653.78522
83.99115
38.819675
89.010406
20.673861
7.938765
11.360349
0
0
42.95752
360.81445
28.171394
24.717337
44.992203
0
0
39.497169
45.445873
299.93298
84.453911
28.755558
26.747604
8.188327
0
24.663788
287
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C(O)C)C(O)C[NH2+]Cc1cc(OC)ccc1
BACE_288
1
null
8.69897
612.72711
3.743
5
4
16
44
0
3
3
115.71
111.169
165.2207
75.247002
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
3
0
0
2
8
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
2
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
17.592899
0
18.5973
0
0
34.1502
2.5178
0
0
2.5212
13.5258
0
0
0
0
4.9193
0
5.8744
0
0
0
0
0
4.2557
0
0
0
0
33.802299
37.081699
8.0548
0
0
0
35.530102
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.3982
0
2.6568
0
0
3.415
0.8393
0
0
1.2606
1.6907
0
0
0
0
4.9193
0
5.8744
0
0
0
0
0
4.2557
0
0
0
0
16.901199
18.5408
8.0548
0
0
0
17.7651
0
0
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0
0
0
0
0
0
0
0
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0
0
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0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
216
615
246
550
67
29.243515
1.783784
1.943762
0.184921
7,443
7.867865
38.691471
23
3.243524
0.205067
441,546.91
198.22119
255.31679
97.5
30,402
50,921
59.227272
14
30,480
84,574
338.31818
227
4,898
268
73.275589
6.619361
2.429949
1,323
646
14.681818
2.07438
25.854965
15.048862
11.021025
7.302405
5.086896
3.047615
0.587613
0.327149
0.177758
0.096084
0.054116
0.030784
6,730.8335
259.87958
5.918348
216
0.981448
10.5
4.444445
3.375
2.528889
1.895833
1.222857
0.899306
0.921139
0.465
0.446587
0.228261
0.071685
0.050373
0.03719
0.026702
0.016751
0.01249
0.012618
0.006458
0.006766
0.462529
41,355
103.40071
198.22119
132.85385
0
0
25.75
20
98
0
0
52
0
0
0
90
0
0
104
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
6,312.3809
6,319.9795
6,310.4238
8,008.3838
8,473.6699
1.975899
1.973652
1.976289
1.575349
1.492844
19
10
0.9
1.679992
32.22504
21.035646
18.635246
14.502213
11.654691
7.96961
32.22504
21.035646
18.635246
14.502213
11.654691
7.96961
0.732387
0.457297
0.300568
0.190819
0.123986
0.080501
5.006026
431.76205
38.331493
19.642969
16.031528
17.112371
0.569589
0.327068
0.174097
0.097277
111.16666
0
0
0
3
0
0
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0
0
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0
0
44
46
18
18
3
3
1
1
33
-15
0.409091
-1.666667
0.166667
814.96301
1.780932
0
0
0
0
0
0
813.18213
93.780991
119.07697
102.3359
9.751966
12.653861
16.425537
0
0
35.550434
425.38739
44.809891
35.876671
43.034393
0
0
37.771442
88.721268
261.31158
211.9996
35.014828
0
31.759581
0
24.663788
288
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the primary amino group of benserazide. It is a conjugate acid of a benserazide." }
S(=O)(=O)(N(C)c1cc2cc(NCCCCOc3cc(CC(NC2=O)C(O)C[NH2+]C2(CC2)c2cc(ccc2)C(C)C)ccc3)c1)CCC
BACE_289
1
null
8.69897
663.88959
6.1562
4
4
10
47
0
3
5
132.96001
102.502
173.5753
83.851997
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1
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1
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4
0
9
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0
11
3
0
0
1
7
0
1
0
0
1
0
2
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0
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1
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0
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0
1
3
1
0
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0
0
0
0
0
0
0
18.9669
0
25.591499
0
0
46.671799
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0
1.4183
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0
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0
0
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0
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0
0
0
3.5307
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0
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18.9181
55.405701
9.6421
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0
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248
549.02368
291
493.92307
78
33.284615
1.88
2.030299
0.173332
8,371
7.743756
40.32729
33
3.213881
0.188842
43,097.063
227.06113
275.30362
99.666664
35,677
51,462
54.974197
16
37,324
77,250.617
356.21277
244
5,274
263
60.500095
6.952745
5.345352
1,474
691
14.702127
1.989135
28.465849
17.594431
14.185274
10.07395
6.746601
4.36191
0.605656
0.344989
0.194319
0.109499
0.060238
0.033813
6,549.9092
464.68091
5.375153
9,504
1.034967
12
5.888889
3.604167
2.590555
2.326111
1.544671
0.986076
1.028738
0.601883
0.459949
0.235294
0.084127
0.046207
0.032792
0.027048
0.017163
0.010956
0.011559
0.007431
0.006301
0.472577
45,858
117.40637
227.06113
148.11473
0
0
24.777779
36
120
22
0
0
0
0
0
78
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
6,881.354
7,097.6006
6,882.3799
9,001.2422
9,306.2188
1.559284
1.517812
1.559045
1.1975
1.154722
19
10
0.9
1.290432
33.855873
23.313084
22.312456
18.100206
13.868402
9.887919
33.605873
22.49197
20.965494
16.440304
13.045321
9.334986
0.715019
0.441019
0.287199
0.184723
0.116476
0.073504
5.177807
509.88766
38.724434
19.368568
14.942858
15.95823
0.587656
0.340922
0.172363
0.096517
103.55556
1
0
0
3
0
0
0
0
0
0
0
0
0
1
0
0
0
0
47
51
31
33
5
3
0.6
1.666667
63
-30
0.659574
-1.935484
0.096774
861.44116
6.230293
0
0
0
0
0
0
855.21088
95.775131
105.71223
119.12807
14.201327
10.296313
14.433915
0
0
0
501.8942
28.171394
24.717337
6.779002
33.175568
0
73.817162
72.592865
371.37863
188.05788
22.207777
0
15.87979
0
24.663788
289
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the imidazole group of ethidium homodimer. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of an ethidium homodimer." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_290
1
null
8.69897
601.59711
3.9575
3
3
10
40
0
4
3
114.61
129.50101
133.92979
59.102001
0
0
0
0
0
0
0
1
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1
0
0
1
1
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0
0
1
0
1
0
1
1
0
0
0
0
0
0
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0
1
1
1
0
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1
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0
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0
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0
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1
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0
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0
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0
0
0
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0
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0
0
0
0
3
0
4
0
0
6
4
0
0
0
6
0
3
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
2
1
0
0
0
7
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
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0
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0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.7221
0
7.296
0
0
21.4181
-0.8036
0
0
0
7.0132
0
-9.1451
0
8.6306
4.7458
0
0
0
0
0
0
0
0
0
0
0
0
17.356001
34.999199
5.9897
0
0
0
109.027
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0
4.9074
0
1.824
0
0
3.5697
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0
0
0
1.1689
0
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0
8.6306
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0
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0
0
0
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0
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0
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0
17.356001
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0
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0
0
0
0
0
0
0
216
747.02368
249
532.46155
66
24.849066
1.643836
1.86121
0.200606
5,744
7.364102
35.773552
31
3.050228
0.215507
15,159,734
178.38188
225.66208
94.166664
23,459
45,859.383
48.16
18
23,372
85,275.078
287.20001
204
3,328
190
109.98982
6.440713
7.106401
1,114
545
13.625
2.3625
22.281446
13.030444
11.944676
7.443407
5.424415
3.373958
0.557036
0.310249
0.18098
0.099245
0.057099
0.034428
4,908.1665
208.00122
6.243426
216
0.930746
15.5
6
4.8125
3.16
2.055556
1.571429
1.069444
0.85941
0.656875
0.574329
0.369048
0.090909
0.072917
0.047879
0.033154
0.02381
0.016453
0.015915
0.012164
0.010836
0.682248
31,128
96.897285
178.38188
126.06114
0
0
26.527779
9
48
11
0
113
0
0
0
35
13
0
237
0
0
0
0
0
67
0
0
0
0
0
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0
0
90
0
0
0
0
0
0
0
0
0
4,742.2842
4,850.2783
4,733.5342
6,514.8008
6,907.1475
1.990757
1.942862
1.993419
1.487781
1.416873
17
9
0.888889
1.649482
30.508783
19.024042
21.600851
14.132368
11.92651
8.213506
30.258783
18.170488
20.314619
13.317594
10.896481
7.287962
0.75647
0.432631
0.307797
0.177568
0.1147
0.074367
4.511376
395.35767
34.577026
12.983131
12.318832
11.222952
0.623185
0.326329
0.158707
0.084299
129.05556
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
40
42
18
18
3
3
1
1
33
-15
0.45
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0.166667
665.5257
1.780932
0
0
0
0
0
0
663.74481
50.167561
71.510376
86.719269
9.751966
116.0496
15.429726
0
0
17.775217
298.12201
28.171394
12.853045
51.570648
108.11083
0
56.657166
27.648426
154.64345
152.09631
36.498634
0
8.188327
0.980913
28.106575
290
None
{ "generated_text": "The molecule is a sulfonium compound that is the cationic component of the histological dye 'cyclohexyl violet'. It has a role as a fluorochrome and a histological dye. It is a sulfonium compound, an organic cation and a secondary amino compound." }
S1(=O)(=O)CC(Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_291
1
null
8.69897
577.65167
2.8192
4
3
11
39
1
5
3
123.84
111.251
139.52319
61.847
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
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0
1
1
1
0
0
0
1
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0
0
0
0
0
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0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
5
0
0
6
4
0
0
0
6
0
2
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
2
2
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
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0
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0
0
0
0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
18.2075
0
8.9325
0
0
22.8517
2.2157
0
0
0
9.6915
0
-2.3399
0
9.2214
4.9167
0
0
0
0
0
0
0
0
0
0
0
0
17.6572
35.553299
15.0633
0
0
0
68.547203
0
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0
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0
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0
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0
4.5519
0
1.7865
0
0
3.8086
0.5539
0
0
0
1.6152
0
-1.17
0
9.2214
4.9167
0
0
0
0
0
0
0
0
0
0
0
0
17.6572
17.7766
7.5317
0
0
0
17.136801
0
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0
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0
0
0
0
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0
0
0
0
0
0
-2.5535
0
0
0
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0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
206
625.02368
237
460.46155
63
24.849066
1.689531
1.891094
0.200606
5,436
7.336032
35.149521
28
3.220548
0.220271
1,104,000
170.27226
218.8203
88.666664
22,234
39,419
47.956608
16
22,183
67,924.922
278.76923
197
3,189
181
87.767387
6.579998
6.039178
1,123
548
14.051282
2.311637
22.762909
13.279994
11.967008
7.556354
5.478205
3.487332
0.583664
0.323902
0.193016
0.104949
0.061553
0.035585
4,637.3335
201.4388
6.158026
216
0.971707
13.5
5.555556
3.9375
3.16
1.833333
1.365714
1.029514
0.805745
0.596875
0.45026
0.329268
0.089606
0.0625
0.052667
0.02957
0.022028
0.016605
0.01465
0.011703
0.009189
0.628597
29,359
92.925072
170.27226
123.97832
0
0
24.277779
9
65
11
0
62
0
0
0
70
23
0
151
0
0
0
0
0
37
0
0
0
0
0
0
0
0
27
0
0
0
0
0
0
0
0
0
4,494.7231
4,597.1455
4,490.1704
6,094.7036
6,410.106
1.954751
1.906943
1.956171
1.47773
1.416144
18
9
1
1.621656
29.422998
18.850721
20.167837
13.952295
11.235946
8.526005
29.172998
17.997169
18.881607
13.137521
10.205916
7.600461
0.748026
0.438955
0.304542
0.182466
0.114673
0.077556
4.524012
376.67712
33.763046
13.705974
12.573139
11.865523
0.607753
0.32756
0.158897
0.093768
110.80556
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
41
18
18
3
3
1
1
33
-15
0.461538
-1.666667
0.166667
694.07129
1.780932
0
0
0
0
0
0
692.29034
69.698471
71.510376
96.723503
9.751966
61.994183
15.429726
0
0
17.775217
351.18784
38.175629
12.853045
51.570648
54.055416
0
56.657166
27.648426
167.33708
213.72079
36.498634
0.980913
8.188327
0
26.385181
291
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of ivabradine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ivabradine." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(O)(C)C)C1
BACE_292
1
null
8.69897
603.56989
2.5351
4
4
10
40
0
4
3
134.84
133.50101
131.1356
57.903999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
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0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
4
0
0
6
4
0
0
0
6
0
3
0
1
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216
771.02368
249
548.46155
66
24.849066
1.643836
1.86121
0.200606
5,744
7.364102
35.773552
31
3.050228
0.215507
15,159,734
178.38188
225.66208
95.166664
23,459
47,451.383
48.16
18
23,372
92,432.617
287.20001
204
3,328
190
117.68548
6.422936
7.120242
1,114
545
13.625
2.3625
21.728661
12.754051
11.253693
7.283832
5.338456
3.29612
0.543217
0.303668
0.170511
0.097118
0.056194
0.033634
4,908.1665
208.00122
6.243426
216
0.911004
15.5
6
4.8125
3.16
2.055556
1.571429
1.069444
0.85941
0.656875
0.574329
0.369048
0.090909
0.072917
0.047879
0.033154
0.02381
0.016453
0.015915
0.012164
0.010836
0.682248
31,128
96.897285
178.38188
126.56114
0
0
27.027779
9
69
11
0
113
0
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0
78
22
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353
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67
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90
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4,732.5342
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1.993549
1.945512
1.99621
1.481742
1.409993
17
9
0.888889
1.649482
30.508783
19.024042
21.600851
14.132368
11.92651
8.213506
30.258783
18.170488
20.314619
13.317594
10.896481
7.287962
0.75647
0.432631
0.307797
0.177568
0.1147
0.074367
4.511376
395.35767
34.577026
12.983131
12.318832
11.222952
0.623185
0.326329
0.158707
0.084299
133.05556
0
0
0
3
0
0
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0
0
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0
0
0
40
42
18
18
3
3
1
1
33
-15
0.45
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0.166667
649.56238
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0
0
0
0
0
0
647.78149
39.861835
90.536789
94.907593
9.751966
116.0496
15.429726
0
0
17.775217
265.24969
44.809891
12.853045
51.570648
108.11083
0
25.739992
55.808273
121.77112
146.93582
36.498634
0
16.376654
0.980913
28.106575
292
None
{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. A fungicide used for the control of rice blast, it is not approved for use within the European Union. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a sulfonium compound, an organic cation and an organofluorine compound." }
S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(CO)(C)C)C1
BACE_293
1
null
8.69897
617.5965
2.8668
4
4
11
41
0
4
3
134.84
135.00101
135.7045
59.738998
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6
4
0
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0
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2
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7
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0
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0
0
0
0
0
0
9.3358
0
8.9483
0
0
20.891001
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0
0
0
6.5736
0
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0
8.6242
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0
0
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0
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32.687099
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0
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0
220
775.02368
255
546.46155
69
25.542213
1.651007
1.864477
0.197866
6,178
7.534146
36.521561
31
3.183517
0.215305
19,640,372
184.42494
233.27985
97.166664
25,182
50,382.922
50.277214
18
25,065
96,792.156
301.36584
214
3,582
220
117.11533
6.450748
7.119331
1,193
584
14.243902
2.481856
22.435768
13.200226
11.736673
7.754141
5.470157
3.381889
0.547214
0.306982
0.175174
0.099412
0.056393
0.033819
5,289.6665
218.82927
6.437046
216
0.920946
15.5
6.444445
4.8125
3.16
2.083333
1.611429
1.069444
0.85941
0.676875
0.615651
0.360465
0.096186
0.069746
0.046471
0.032552
0.023697
0.016204
0.015626
0.012087
0.010994
0.673034
34,259
99.523987
184.42494
130.1322
0
0
27.527779
9
71
11
0
113
0
0
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82
23
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5,111.4883
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7,006.5879
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1.984518
1.938271
1.987023
1.48727
1.41675
18
9
1
1.647596
31.215891
19.584703
21.57696
14.924026
12.138392
8.320192
30.965891
18.73115
20.29073
14.109251
11.108362
7.394649
0.755266
0.435608
0.302847
0.180888
0.114519
0.073946
4.581683
408.32782
35.56591
13.60869
12.184015
11.805012
0.618844
0.33594
0.160515
0.083378
134.55556
0
0
0
3
0
0
0
0
0
0
0
0
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0
0
0
0
0
41
43
18
18
3
3
1
1
33
-15
0.439024
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0.166667
675.92664
1.780932
0
0
0
0
0
0
674.14569
46.699112
88.148872
94.907593
9.751966
116.0496
15.429726
0
0
17.775217
287.16455
44.809891
12.853045
51.570648
108.11083
0
46.35144
35.196827
114.22272
180.84846
36.498634
0
16.376654
0.980913
28.106575
293
None
{ "generated_text": "The molecule is a sulfonium compound that is propane-1,3-diol in which the hydrogens attached to both sulfur atoms are replaced by fluorines. It is a sulfonium compound and an organic cation." }
Fc1ccc(cc1OC(F)(F)F)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_294
1
null
8.677781
568.62329
5.0207
5
3
11
40
0
3
4
97.290001
107.418
139.9444
61.573002
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1
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4
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0
5
3
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0
1
6
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3
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0
1
0
1
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0
0
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0
1
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19.217699
0
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0
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4.0594
0
0
1.2165
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0
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0
0
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17.813
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0
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0
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7.2533
0
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17.813
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0
0
0
216
643
248
561
60
26.928509
1.771218
1.960526
0.192705
5,723
7.33718
35.756935
31
3.054752
0.212401
340,152.94
176.92163
225.52563
91.5
24,012
42,878
45.907501
16
24,579
75,778
286.14999
203
3,326
178
71.199249
5.905469
6.301211
1,144
543
13.575
1.89625
23.27693
13.618944
12.287098
6.901087
5.653179
3.744177
0.581923
0.31672
0.189032
0.095848
0.055972
0.03173
4,927.4097
309.52472
6.26038
840
0.950159
14
4.222222
3.6875
3.164444
1.534722
1.457959
1.008681
0.85034
0.66125
0.400571
0.325581
0.067019
0.061458
0.049444
0.022906
0.024299
0.016811
0.014172
0.01084
0.006906
0.592533
30,309
96.053558
176.92163
118.78597
0
0
24.25
16
71
0
0
125
0
0
0
49
0
0
138
0
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21
0
0
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0
4,946.9941
4,953.5664
4,942.3584
6,385.146
6,778.4766
1.588384
1.586538
1.589369
1.255716
1.189751
17
9
0.888889
1.380674
29.294317
18.612524
19.75087
12.490949
11.131049
8.64066
29.294317
18.612524
19.75087
12.490949
10.667661
8.64066
0.732358
0.432849
0.30386
0.173485
0.109976
0.073226
4.713532
397.7858
32.673809
14.033878
14.679584
11.463507
0.604613
0.302147
0.162981
0.100362
107.41666
0
1
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3
0
0
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0
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0
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0
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0
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0
0
0
40
43
19
21
4
2
0.5
2
40
-19
0.475
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0.105263
705.09265
1.780932
0
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0
0
0
0
703.31171
83.99115
38.819675
89.010406
30.425825
7.938765
64.800781
0
0
25.182302
364.92374
28.171394
34.469303
27.216984
0
54.055416
39.497169
45.445873
299.93298
84.453911
33.820747
21.06743
8.188327
0
28.773094
294
None
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
FC(F)(F)c1cc(ccc1)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_295
1
null
8.619789
534.63348
3.6376
4
3
10
38
0
3
4
88.059998
96.250999
138.1275
61.027
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1
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3
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
551
238
494
58
25.829895
1.788235
1.973353
0.196761
4,928
7.009957
34.245289
30
2.964555
0.213276
84,607.734
165.16862
210.5209
85
20,778
34,848
41.545708
15
21,325
58,580
259.36841
184
2,864
156
62.235744
5.198386
5.708622
1,031
488
12.842105
1.717452
22.568068
13.355047
12.172658
6.934096
5.650171
3.724333
0.593897
0.325733
0.196333
0.099059
0.058856
0.033553
4,232.5
279.3472
5.949376
840
0.977199
13
4.222222
3.5
2.751111
1.423611
1.339592
0.984375
0.776266
0.51
0.408938
0.317073
0.07037
0.060345
0.045852
0.023338
0.024356
0.016684
0.013619
0.009273
0.008179
0.58091
24,944
90.946945
165.16862
111.85528
0
0
22
16
45
0
0
87
0
0
0
22
0
0
90
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
4,328.7559
4,333.7168
4,325.4014
5,245.3413
5,513.6636
1.570988
1.569376
1.57178
1.306448
1.24732
16
8
1
1.384694
27.716969
17.728714
18.665224
12.152864
10.624921
8.008566
27.716969
17.728714
18.665224
12.152864
10.161532
8.008566
0.729394
0.432408
0.301052
0.173612
0.110451
0.072149
4.575544
372.43716
30.774555
13.204382
13.365966
10.693658
0.605013
0.311175
0.162975
0.097255
96.25
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
38
41
19
21
4
2
0.5
2
40
-19
0.5
-2
0.105263
686.13556
1.780932
0
0
0
0
0
0
684.35461
83.99115
47.399673
89.010406
20.673861
64.640434
0
0
0
7.407086
373.01294
28.171394
24.717337
9.441768
54.055416
0
56.657166
36.865875
299.93298
97.862328
28.755558
15.387257
8.188327
0
26.100143
295
None
{ "generated_text": "The molecule is a primary ammonium ion that is the conjugate acid of 3-dehydrosecodine, obtained by protonation of the primary amino group. It is a conjugate acid of a 3-dehydrosecodine." }
Fc1ccc(cc1C#N)CC(NC(=O)C)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_296
1
null
8.619789
509.63541
2.7797
5
3
9
37
0
3
4
111.85
87.167999
138.10789
61.226002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
0
1
0
1
0
1
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
7
0
0
5
3
0
1
1
6
0
2
0
0
1
0
1
0
1
0
0
1
0
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.4604
0
20.617201
0
0
18.0005
4.6055
0
2.9106
1.3635
12.0358
0
3.5072
0
0
5.4116
0
5.8035
0
11.1375
0
0
7.3017
0
0
0
0
0
17.83
16.440701
9.6503
0
0
0
16.849199
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8651
0
2.9453
0
0
3.6001
1.5352
0
2.9106
1.3635
2.006
0
1.7536
0
0
5.4116
0
5.8035
0
11.1375
0
0
7.3017
0
0
0
0
0
17.83
16.440701
9.6503
0
0
0
16.849199
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
485
230
465
57
25.542213
1.819672
1.994374
0.197866
4,586
6.885886
33.526009
28
2.969777
0.215145
24,161.449
158.6897
203.28532
80.5
19,386
31,013
40.105186
14
19,932
50,186
247.89189
175
2,697
165
49.705639
5.777969
2.251153
1,000
472
12.756757
1.694668
22.182001
13.117355
11.900523
6.83101
5.560621
3.674371
0.599514
0.327934
0.201704
0.099
0.058533
0.03371
3,904.7952
264.41919
5.753728
840
0.983802
11.5
4
3.3125
2.684444
1.298611
1.297143
0.914931
0.702192
0.50125
0.384042
0.2875
0.070175
0.058114
0.046284
0.02239
0.024021
0.016051
0.013004
0.009639
0.007838
0.547178
22,824
87.910378
158.6897
109.24904
0
0
20.25
45
75
0
0
33
0
0
0
22
0
0
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
4,011.5476
4,014.9321
4,010.762
4,773.165
4,981.5933
1.571126
1.569836
1.571281
1.321543
1.267695
16
8
1
1.380246
26.794317
17.466078
17.394333
12.140765
10.629001
7.963884
26.794317
17.466078
17.394333
12.140765
10.165612
7.963884
0.724171
0.436652
0.294819
0.175953
0.11171
0.073063
4.540007
357.97412
29.912561
13.533635
12.770068
10.941235
0.595142
0.319883
0.171793
0.099833
87.166664
0
1
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
37
40
19
21
4
2
0.5
2
40
-19
0.513514
-2
0.105263
669.30792
1.780932
0
0
0
0
0
0
667.52698
83.99115
38.819675
106.45774
20.673861
27.688559
5.680174
0
0
25.182302
360.81445
28.171394
24.717337
27.216984
18.28244
0
39.497169
45.445873
299.93298
85.921265
51.883072
15.387257
8.188327
0
24.663788
296
None
{ "generated_text": "The molecule is a guanidinium ion that is the conjugate acid of egualen, obtained by protonation of the guanidino group. Major microspecies at pH 7.3. It is a conjugate acid of an egualen." }
Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(NC(=O)c2ncccc2)ccc1
BACE_297
1
null
8.603801
481.5209
4.0102
4
1
5
36
0
1
5
102.37
87.586998
134.5118
64.400002
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
1
0
0
0
1
1
0
0
1
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
1
0
0
13
0
0
0
3
8
0
1
0
1
0
0
1
0
0
0
1
1
0
0
1
0
0
0
2
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.2544
0
2.1878
0
0
41.7822
0
0
0
2.744
12.2476
0
-0.2243
0
9.548101
0
0
4.6883
0
0
0
6.7222
5.5418
0
0
3.3301
0
0
0
31.490299
0
0
0
0
17.972
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.1272
0
2.1878
0
0
3.214
0
0
0
0.9147
1.5309
0
-0.2243
0
9.548101
0
0
4.6883
0
0
0
6.7222
5.5418
0
0
3.3301
0
0
0
15.7451
0
0
0
0
17.972
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
536
243
557
68
26.353144
1.92
2.079301
0.194798
3,701
5.874603
32.01059
30
2.823696
0.187211
2,522.6035
164.37828
190.92986
78
16,082
27,514
36.512344
14
16,897
48,957
205.61111
133
2,614
182
47.946358
6.963867
2.469612
871
401
11.138889
1.535494
19.826113
11.54015
8.622716
6.407038
4.609988
2.858672
0.550725
0.288504
0.146148
0.075377
0.040087
0.020566
2,903.3218
265.69745
3.972095
6,264
0.865511
8
5.333334
4.263889
2.691667
1.771389
1.302177
1.039116
0.649298
0.346258
0.242428
0.2
0.090395
0.062704
0.038452
0.025306
0.018341
0.016236
0.012251
0.008445
0.006927
0.472131
15,761
92.153961
164.37828
108.20005
0
0
19
62
67
0
0
34
0
0
0
11
0
0
19
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,863.9644
2,867.1255
2,863.1433
3,509.7524
3,693.1338
1.806199
1.804409
1.806538
1.501518
1.434295
14
7
1
1.406425
25.449018
17.345409
15.899499
14.190952
12.067112
8.593618
25.449018
17.345409
15.899499
14.190952
12.067112
8.393634
0.706917
0.433635
0.269483
0.166952
0.104931
0.062639
4.296778
381.42007
27.505886
11.586538
8.22104
8.852722
0.59023
0.367875
0.207763
0.117854
87.583336
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
40
27
29
5
3
0.6
1.666667
55
-26
0.75
-1.925926
0.111111
536.10767
0
0
0
0
0
0
0
536.10767
46.162128
95.177612
111.69319
21.84379
22.348471
10.364537
4.699446
0
17.775217
206.04326
-0.300915
67.878304
24.29652
0
0
42.899986
74.452652
128.58783
142.26558
41.432129
0
0
14.595568
0
297
None
{ "generated_text": "The molecule is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dimethylbenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a member of pyrroles. It derives from a 2,4-dimethylbenzoic acid and a benzotriazole." }