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
O1CC[C@@H](NC(=O)[C@@H](Cc2cc3cc(ccc3nc2N)-c2ccccc2C)C)CC1(C)C
BACE_1
1
null
9.154902
431.56979
4.4014
3
2
5
32
2
2
4
77.239998
67.251999
129.9039
58.397999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
1
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
4
0
0
8
2
0
0
1
5
2
1
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18.8929
0
11.1851
0
0
30.503099
3.6973
0
0
1.8755
12.3511
4.4671
1.5151
0
10.1168
0
0
6.3182
0
0
0
0
6.6793
0
0
0
0
0
0
18.007
9.4526
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.7232
0
2.7963
0
0
3.8129
1.8486
0
0
1.8755
2.4702
2.2336
1.5151
0
10.1168
0
0
6.3182
0
0
0
0
6.6793
0
0
0
0
0
0
18.007
9.4526
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
172
376
201
401
52
22.769625
1.873171
2.037148
0.209567
3,233
6.518145
30.092714
25
3.090018
0.240719
2,098.6797
128.80836
169.27316
67.5
13,991
20,553
34.261719
12
14,673
31,278
202.0625
145
1,826
126
27.327909
5.864976
1.610317
863
401
12.53125
2.09375
19.442989
11.412099
9.666773
6.400401
4.584056
2.602538
0.607593
0.32606
0.189545
0.100006
0.055903
0.030618
2,567.1096
199.81387
5.550984
1,260
0.97818
8.5
4.222222
2.5
2.293333
1.152778
0.891429
0.526042
0.419249
0.358125
0.22314
0.242857
0.082789
0.048077
0.049855
0.026199
0.021224
0.013843
0.011979
0.010533
0.007198
0.507357
15,872
74.889656
128.80836
93.826958
0
0
16.25
14
38
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,667.2083
2,668.6462
2,667.4497
3,036.9634
3,134.2009
1.570121
1.569283
1.569984
1.387401
1.346356
16
8
1
1.287424
22.880104
15.215147
14.780219
11.706753
9.53985
6.388276
22.880104
15.215147
14.780219
11.706753
9.53985
6.388276
0.715003
0.434718
0.289808
0.182918
0.11634
0.075156
4.247752
291.77194
25.103674
10.726644
9.652367
8.414943
0.597656
0.338535
0.173161
0.096179
67.25
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
35
22
23
4
3
0.75
1.333333
43
-20
0.6875
-1.818182
0.136364
568.26678
0
0
0
0
0
0
0
568.26678
66.530151
76.617577
75.472099
0
11.161491
0
4.298225
0
7.026261
327.16098
10.004236
37.570381
9.441768
0
0
53.205711
78.640335
226.85541
107.43491
37.133846
0
7.98017
0
0
1
(2R)-3-[2-amino-6-(2-methylphenyl)quinolin-3-yl]-N-[(4R)-2,2-dimethyloxan-4-yl]-2-methylpropanamide
{ "generated_text": "The molecule is a member of the class of pyrroloindoles that is an intermediate in the biosynthesis of yatakemycin by Streptomyces sp. TP-A0356 It has a role as a bacterial metabolite. It is a member of hydroxyindoles, a pyrroloindole, a thioester, an aromatic amide and a monocarboxylic acid amide." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE_3
1
null
8.69897
591.74091
2.5499
4
3
11
42
2
3
5
125.86
96.585999
160.12421
75.639
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
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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
3
0
6
0
0
12
2
0
0
1
6
2
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.4124
0
14.5122
0
0
46.134499
2.4791
0
0
1.2175
14.5296
4.6883
0
0
0
5.0513
0
6.0765
0
0
0
0
0
3.176
0
3.8779
0
0
17.8769
52.500198
8.0765
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7441
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.1375
0
2.4187
0
0
3.8445
1.2395
0
0
1.2175
2.4216
2.3441
0
0
0
5.0513
0
6.0765
0
0
0
0
0
3.176
0
3.8779
0
0
17.8769
17.500099
8.0765
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.7441
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
224
541.02368
266
482.92307
74
30.224344
1.901887
2.053668
0.181895
6,374
7.40302
37.126125
31
3.098158
0.20368
11,475.836
193.23238
239.21085
89.666664
27,494
42,267.309
50.022675
15
29,026
68,352.234
303.5238
210
3,928
250
53.309444
6.793797
5.31737
1,245
575
13.690476
2.100907
24.584635
14.885323
11.569287
8.659231
5.893385
4.021217
0.585348
0.323594
0.175292
0.0984
0.053094
0.02893
5,362.1826
423.70401
5.826152
6,840
0.970782
9.5
5.111111
3.479167
3.087778
1.961945
1.375556
0.664966
0.649534
0.594383
0.410681
0.206522
0.077441
0.047016
0.044111
0.028852
0.020842
0.010555
0.010826
0.009144
0.006222
0.455309
33,941
104.11436
193.23238
134.73428
0
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22.277779
37
133
20
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92
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5,154.1504
5,264.9639
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6,668.4922
6,928.9951
1.523296
1.493058
1.523064
1.187419
1.141886
17
9
0.888889
1.236754
30.104795
21.016155
19.891443
16.955809
13.039178
10.296515
29.854795
20.19504
18.544481
15.838103
12.267301
9.262631
0.710828
0.439023
0.280977
0.179978
0.110516
0.069124
4.922265
438.77701
33.851601
15.392702
11.673326
12.406371
0.586253
0.34848
0.181393
0.106484
96.138885
0
0
1
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0
0
0
42
46
25
30
5
0
0
0
60
-30
0.595238
-2.4
0
716.65753
1.780932
0
0
0
0
0
0
714.87659
75.255295
111.24863
113.07536
20.673861
11.951725
9.749552
4.298225
0
0
370.40488
27.87048
17.938335
6.779002
33.175568
0
70.365707
47.941147
192.40652
255.75255
23.654478
0.230159
15.87979
0
24.663788
3
[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C
BACE_5
1
null
8.69897
629.71283
3.5086
3
3
11
44
2
3
5
116.63
116.336
159.6347
74.728996
0
0
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1
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1
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0
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8.4596
0
13.3129
0
0
41.798302
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1.0768
11.5285
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3.0949
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1.0768
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238
667.02368
282
552.9231
78
30.917492
1.846154
2.019137
0.179845
7,300
7.716702
38.558411
34
3.076592
0.202943
104,868.39
206.26669
254.57079
97.166664
31,306
53,828.23
53.636364
17
32,896
96,338.844
331.81818
228
4,568
236
79.771835
6.762085
5.691998
1,311
609
13.840909
2.135331
24.81028
15.089897
11.915895
8.779391
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4.080145
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0.314373
0.16783
0.095428
0.051901
0.028139
6,184.9824
467.44318
6.301941
6,840
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11.5
6
3.854167
3.345556
2.198056
1.457188
0.696216
0.723608
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0.239583
0.084507
0.049412
0.04521
0.030529
0.021429
0.010711
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0.009774
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0.502827
40,508
109.99532
206.26669
139.90884
0
0
25.027779
37
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20
0
141
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0
0
41
17
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165
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48
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5,937.2485
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7,684.6641
8,042.3667
1.50537
1.477665
1.505915
1.175539
1.125017
17
9
0.888889
1.229855
31.89769
21.689474
21.680119
17.4946
13.343642
10.649438
31.64769
20.868361
20.333157
16.376896
12.571765
9.615553
0.719266
0.434758
0.286383
0.17801
0.10932
0.068683
5.005308
467.85724
35.625805
15.255342
12.066371
12.351906
0.598431
0.344876
0.174274
0.103876
115.88889
0
0
1
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
44
48
25
30
5
0
0
0
60
-30
0.568182
-2.4
0
714.41241
1.780932
0
0
0
0
0
0
712.63153
62.561653
111.24863
113.07536
10.921895
68.653397
4.684363
4.298225
0
0
338.9689
18.118513
17.938335
6.779002
87.23098
0
78.945702
39.361153
179.71288
220.4613
23.654478
0.230159
15.87979
0
26.100143
5
[(2R,3S)-3-[(3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]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." }
S(=O)(=O)(CCCCC)C[C@@H](NC(=O)c1cccnc1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)CC)Cc1cc(F)cc(F)c1
BACE_7
1
null
8.69897
645.78009
3.1973
5
4
18
45
3
4
3
150.45
117.752
167.17931
76.557999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
0
9
0
0
11
3
0
0
2
6
0
0
0
0
1
0
2
0
0
0
0
1
0
0
0
0
0
1
4
0
0
0
0
2
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0
0
0
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0
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0
0
0
0
0
1
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0
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0
0
0
0
0
0
0
0
0
9.4452
0
22.1091
0
0
36.474602
2.005
0
0
1.703
9.9014
0
0
0
0
4.9933
0
11.1528
0
0
0
0
5.748
0
0
0
0
0
17.9865
72.992599
0
0
0
0
35.698002
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0
4.7226
0
2.4566
0
0
3.3159
0.6683
0
0
0.8515
1.6502
0
0
0
0
4.9933
0
5.5764
0
0
0
0
5.748
0
0
0
0
0
17.9865
18.248199
0
0
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17.849001
0
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0
0
0
0
0
220
625.02368
246
494.46155
64
30.106562
1.80602
1.952352
0.182251
7,848
7.927273
39.389729
23
3.195577
0.200324
112,241.89
203.27359
262.44897
98.666664
32,201
53,233.152
61.084446
13
32,477
87,812
348.79999
230
5,346
277
86.635063
6.664898
5.564315
1,352
658
14.622222
1.975309
26.014671
15.901069
11.97124
8.024185
5.510188
3.30198
0.578104
0.338321
0.19002
0.10992
0.061912
0.037101
7,349.6665
277.60196
5.665988
216
1.014962
11
4.222222
3.375
2.546667
1.701389
1.306122
1
0.91736
0.549375
0.520865
0.234043
0.067019
0.052734
0.039179
0.024658
0.01765
0.012658
0.011187
0.006782
0.006678
0.465912
43,255
104.97761
203.27359
143.75334
0
0
26.277779
36
112
22
0
72
0
0
0
58
18
0
96
0
0
0
0
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20
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0
0
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0
4
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0
0
0
0
0
0
0
6,549.1367
6,850.1382
6,546.8896
8,534.8574
8,827.8662
2.019142
1.933893
2.01959
1.552177
1.501007
19
10
0.9
1.69727
33.071415
22.343088
20.713106
15.171983
12.369921
8.201917
32.821415
21.489534
19.403936
14.337819
11.519968
7.393702
0.729365
0.457224
0.307999
0.196408
0.129438
0.083075
5.13693
439.99893
39.817539
20.79217
19.232988
18.397623
0.570265
0.312986
0.16202
0.088391
117.30556
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
45
47
18
18
3
3
1
1
33
-15
0.4
-1.666667
0.166667
811.08026
1.780932
0
0
0
0
0
0
809.29938
78.139679
91.945724
169.23366
21.84379
10.296313
11.360349
0
0
35.550434
392.71033
18.41943
52.097443
76.124863
0
0
63.830162
52.390511
263.78134
190.54213
45.370659
0
23.859961
0
24.663788
7
[(2R,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[[(2S)-3-pentylsulfonyl-2-(pyridine-3-carbonylamino)propanoyl]amino]butyl]-[(3-ethylphenyl)methyl]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." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)C=3C=CC(=O)N(CCCCc4cc(C2)ccc4)C=3)CC12CCC2
BACE_9
1
null
8.60206
556.71503
4.701
4
3
5
41
3
3
6
97.169998
87.084999
148.33389
72.183998
0
0
0
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0
1
0
1
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1
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1
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0
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224
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266
508
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31.205173
2.024691
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5,704
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36.09338
33
2.961944
0.194935
332.2514
190.32112
230.18575
87.5
25,424
37,163
37.713264
14
27,710
58,618
278.2439
194
3,454
191
44.904354
6.405833
2.097768
1,166
525
12.804878
1.701368
23.980251
15.336926
12.224273
8.784937
6.783939
4.67231
0.584884
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0.185216
0.103352
0.059508
0.03513
4,234.728
423.25238
5.342304
63,840
1.000234
9.5
4.444445
3.0625
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1.541667
1.217143
0.939236
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0.42375
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0.020833
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28,403
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190.32112
123.38963
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20.75
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4,927.8569
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1.306653
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1.066643
1.017952
16
8
1
1.134873
28.398766
19.909748
18.290154
15.258466
12.806149
9.730279
28.398766
19.909748
18.290154
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4.890214
437.67526
31.00189
14.853516
11.787755
11.231392
0.587253
0.34685
0.183897
0.107534
87.083336
0
1
0
4
0
0
0
0
0
0
0
1
0
0
0
0
0
0
41
46
33
37
6
2
0.333333
3
72
-35
0.804878
-2.121212
0.060606
708.03729
1.780932
0
0
0
0
0
0
706.25641
72.883438
95.887131
97.218269
20.673861
12.641653
5.065188
0
0
0
403.66779
27.87048
35.876671
6.779002
0
0
53.205711
68.418541
299.00003
140.68362
28.755558
0
15.87979
6.904104
24.663788
9
[(2R)-2-[(12S)-14,18-dioxo-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-12-yl]-2-hydroxyethyl]-[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]azanium
{ "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)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(Cc2ccccc2)C1=O
BACE_12
1
null
8.522879
621.73712
3.6923
4
3
13
45
3
3
4
106.56
112.169
168.04111
76.471001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
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1
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1
1
0
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1
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0
0
0
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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
3
0
8
0
0
11
3
0
0
3
7
0
0
0
0
1
0
1
0
0
0
0
0
2
0
0
0
0
1
3
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.9518
0
20.937901
0
0
37.788601
2.2392
0
0
4.0337
11.491
0
0
0
0
4.6863
0
5.8331
0
0
0
0
0
8.2655
0
0
0
0
18.126699
55.662201
0
0
0
0
35.7188
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6506
0
2.6172
0
0
3.4353
0.7464
0
0
1.3446
1.6416
0
0
0
0
4.6863
0
5.8331
0
0
0
0
0
4.1327
0
0
0
0
18.126699
18.5541
0
0
0
0
17.8594
0
0
0
0
0
0
0
0
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0
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0
0
0
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0
0
0
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0
0
0
0
0
0
0
228
627
264
574
72
31.035275
1.836735
1.993063
0.179503
7,604
7.680808
39.137543
27
3.202174
0.195785
181,980.69
210.2218
261.07846
99
31,748
51,890
58.174816
15
32,516
85,822
337.95557
223
5,173
259
75.660065
6.700946
2.720497
1,369
654
14.533334
2.011852
26.139423
15.600613
11.727835
7.968093
5.894897
3.404382
0.580876
0.325013
0.177694
0.094858
0.054582
0.03067
6,671.6665
373.99661
5.638259
1,296
0.975038
10
4.666667
4
2.911111
1.701389
1.383673
1.086806
0.818594
0.558125
0.512397
0.208333
0.070707
0.055556
0.039339
0.021813
0.017296
0.013254
0.010106
0.007442
0.007426
0.443845
41,371
109.55843
210.2218
135.57539
0
0
25.5
39
90
0
0
70
0
0
0
42
0
0
72
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
6,533.8335
6,541.5552
6,531.7466
8,125.8208
8,576.124
1.694419
1.692533
1.694762
1.372559
1.303545
19
10
0.9
1.462619
32.509495
21.586958
19.334038
15.524338
13.097372
8.61004
32.509495
21.586958
19.334038
15.524338
13.097372
8.61004
0.722433
0.449728
0.29294
0.184814
0.121272
0.077568
5.053276
465.96933
37.696796
18.591265
14.897297
15.574025
0.573995
0.334526
0.185978
0.101268
112.16666
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
45
48
24
24
4
4
1
1
44
-20
0.533333
-1.666667
0.166667
803.43402
1.780932
0
0
0
0
0
0
801.65308
87.592743
111.01847
120.06608
0
12.653861
11.360349
0
0
35.550434
425.19211
18.41943
53.815006
43.739349
0
0
63.511436
73.922485
295.37277
164.7838
33.334564
0.319971
23.571255
7.98017
24.663788
12
1-N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-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-formylated amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1
BACE_13
1
null
8.522879
619.71802
3.0942
3
4
13
43
2
3
4
123.73
114.502
160.57919
72.706001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
8
0
0
12
2
0
0
1
6
0
1
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
3
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.5309
0
18.9228
0
0
41.882198
2.0987
0
0
1.1309
11.4516
0
-3.8632
0
0
4.6738
0
11.9281
0
0
0
0
0
3.3579
0
0
0
0
17.6896
52.563599
0
0
0
0
47.6553
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6814
0
0
0
0
0
0
0
0
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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
0
0
0
4.5309
0
2.3653
0
0
3.4902
1.0494
0
0
1.1309
1.9086
0
-3.8632
0
0
4.6738
0
5.9641
0
0
0
0
0
3.3579
0
0
0
0
17.6896
17.5212
0
0
0
0
15.8851
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6814
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
222
633.02368
255
500.92307
67
29.701097
1.842857
1.995158
0.183491
7,064
7.822813
38.066448
28
3.220569
0.20994
33,437.805
193.75096
248.33498
95.166664
29,713
51,064.617
55.222282
14
30,666
89,494.461
328.55814
223
4,539
227
79.971184
6.603701
5.690142
1,284
610
14.186047
2.236885
24.277281
14.949553
11.394562
8.004324
5.728093
3.21143
0.564588
0.32499
0.175301
0.101321
0.05845
0.031485
6,251
366.17578
6.427479
1,296
0.974971
11
5.111111
3.1875
2.537778
1.930556
1.262857
0.640625
0.694633
0.565
0.338945
0.23913
0.078632
0.047575
0.039043
0.028391
0.018302
0.009421
0.011026
0.008692
0.005136
0.480212
39,471
102.91247
193.75096
137.23941
0
0
25.027779
36
92
22
0
138
0
0
0
41
17
0
165
0
0
0
0
0
48
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
5,807.1636
5,930.9429
5,803.6821
7,648.2646
8,026.5366
1.657562
1.625039
1.658152
1.272472
1.214701
18
9
1
1.370862
31.286959
21.278791
20.74408
15.760329
12.767984
8.495902
31.036959
20.457676
19.439394
14.657866
11.751502
7.868361
0.72179
0.444732
0.299068
0.185543
0.119913
0.077141
5.004319
429.7944
36.164654
16.937037
15.183266
14.244699
0.584911
0.32643
0.167757
0.094513
114.05556
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
43
46
24
24
4
4
1
1
44
-20
0.55814
-1.666667
0.166667
734.80536
1.780932
0
0
0
0
0
0
733.02441
61.439693
119.82863
119.12807
0
64.35173
9.368727
0
0
0
360.68851
18.41943
24.717337
6.779002
87.23098
0
78.945702
56.490665
196.75798
189.56383
33.920502
0
15.87979
0
26.100143
13
[(2R,3S)-3-[[3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]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." }
S(=O)(=O)(N(c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1)c1ccccc1)C
BACE_14
1
null
8.522879
650.85107
3.7235
4
5
15
46
3
4
4
152.83
107.418
180.83611
81.755997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
8
0
0
13
4
0
0
2
5
0
0
0
0
1
0
3
0
0
0
0
0
1
0
0
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.9625
0
24.5553
0
0
48.374599
6.3943
0
0
3.2469
10.9618
0
0
0
0
5.139
0
18.7792
0
0
0
0
0
3.0324
0
0
0
0
18.440901
72.112
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.9615
0
0
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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
4.3208
0
3.0694
0
0
3.7211
1.5986
0
0
1.6234
2.1924
0
0
0
0
5.139
0
6.2597
0
0
0
0
0
3.0324
0
0
0
0
18.440901
18.028
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.9615
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
232
551.02368
265
482.76923
70
31.898321
1.858586
2.000589
0.177058
8,335
8.05314
40.109024
27
3.323704
0.201751
44,291.391
213.97841
270.12289
98.166664
35,011
52,461.461
61.277882
14
36,173
80,647.539
362.3913
249
5,216
296
64.268784
6.851758
5.557057
1,491
709
15.413043
2.326087
27.283686
16.833261
12.772727
8.690471
6.222011
3.355996
0.593124
0.343536
0.190638
0.105981
0.059827
0.031364
7,525.6665
412.98221
6.619025
1,296
1.030608
10
4.666667
3.5
2.786667
2.090278
1.604082
0.817708
0.777274
0.60375
0.450464
0.204082
0.069652
0.05
0.037658
0.025491
0.019326
0.01062
0.010648
0.008271
0.006256
0.435746
47,770
110.98436
213.97841
146.14822
0
0
25.027779
70
171
35
0
0
0
0
0
84
30
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6,938.5073
7,070.749
6,939.7573
9,172.8232
9,616.2168
1.692254
1.66269
1.69195
1.285625
1.225425
20
10
1
1.411371
33.355873
22.939402
21.48329
16.099312
13.395274
8.726579
33.105873
22.045063
20.13361
15.363609
12.536793
8.121718
0.719693
0.449899
0.300502
0.187361
0.120546
0.075904
5.205349
471.66537
39.28849
19.775335
17.331297
16.890068
0.575414
0.322383
0.172442
0.097457
106.97222
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
46
49
24
24
4
4
1
1
44
-20
0.521739
-1.666667
0.166667
845.98022
1.780932
0
0
0
0
0
0
844.19934
86.636002
128.40863
155.08244
0
4.126243
14.05309
0
0
0
457.67386
18.41943
49.434673
6.779002
33.795429
-0.87756
92.293793
75.376389
291.5567
181.6212
48.507313
0.55013
15.87979
7.98017
24.663788
14
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(N-methylsulfonylanilino)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of GGTI-2133 free base. The major species at pH 7.3. It is a conjugate acid of a GGTI-2133 free base." }
S1(=O)C[C@@H](Cc2cc(O[C@H](COC)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_15
1
null
8.39794
561.65228
2.7232
3
3
11
38
5
5
3
117.6
104.556
140.0468
61.278
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
0
1
1
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0
0
0
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0
0
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1
1
1
0
0
0
1
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0
0
0
0
0
0
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0
0
1
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
4
0
5
0
0
6
4
0
0
0
6
0
2
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
1
2
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18.3498
0
10.3862
0
0
23.2859
3.1168
0
0
0
10.2041
0
-2.2417
0
9.2477
5.0976
0
0
0
0
0
0
0
0
0
0
0
0
17.6728
17.700399
15.1235
0
0
0
68.501701
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0.1104
0
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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
4.5874
0
2.0772
0
0
3.881
0.7792
0
0
0
1.7007
0
-1.1209
0
9.2477
5.0976
0
0
0
0
0
0
0
0
0
0
0
0
17.6728
17.700399
7.5618
0
0
0
17.125401
0
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0
0
0.1104
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0
0
0
0
0
198
589.1322
228
461.63635
61
24.561384
1.714286
1.908566
0.201778
5,168
7.351351
34.545589
26
3.23137
0.227267
401,402.97
162.66774
212.28659
86.333336
21,190
36,869.273
46.63158
15
21,190
62,158
272
194
2,964
174
76.405563
6.560563
5.996195
1,100
536
14.105263
2.32133
22.147554
12.613874
11.048679
6.92581
4.761766
2.962333
0.58283
0.315347
0.187266
0.09894
0.056021
0.032199
4,411.1665
196.52979
6.309306
216
0.946041
12
5.111111
3.5
2.808889
1.666667
1.202449
0.881944
0.698917
0.50125
0.384144
0.3
0.086629
0.057377
0.049279
0.028249
0.02038
0.015206
0.013978
0.010665
0.008731
0.581763
28,110
89.41391
162.66774
120.10982
0
0
23.361111
9
52
11
0
62
0
0
0
44
22
0
110
0
0
0
0
0
37
0
0
0
0
0
0
0
0
27
0
0
0
0
0
0
0
0
0
4,309.084
4,383.2778
4,304.6597
5,813.6445
6,137.4961
1.887922
1.853235
1.889314
1.434201
1.368851
18
9
1
1.578969
28.539022
18.380833
18.674009
13.623326
10.805736
7.990486
28.250347
17.683908
17.885721
12.918208
9.919109
7.243449
0.74343
0.442098
0.303148
0.184546
0.116695
0.078733
4.510464
359.38205
32.77515
13.953197
12.356284
12.034689
0.601065
0.330844
0.161428
0.093315
104.25926
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
38
40
18
18
3
3
1
1
33
-15
0.473684
-1.666667
0.166667
686.81421
1.780932
0
0
0
0
0
0
685.03326
77.426353
73.423126
79.82579
9.751966
61.994183
15.429726
0
0
17.775217
351.18784
38.175629
12.853045
34.672932
54.055416
0
56.657166
35.376312
192.23645
193.71867
33.514153
0.980913
8.188327
0
26.385181
15
None
{ "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." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE_16
1
null
8.39794
582.70111
4.4562
4
3
15
42
2
2
3
95.480003
103.836
159.0278
72.775002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
7
0
0
10
2
0
0
2
8
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
2
1
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
17.7579
0
18.793699
0
0
34.4081
1.9362
0
0
2.6402
14.07
0
0
0
0
4.9232
0
5.8629
0
0
0
0
0
4.2754
0
0
0
0
17.687
36.496101
8.0346
0
0
0
35.289001
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
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0
0
0
0
0
0
0
4.4395
0
2.6848
0
0
3.4408
0.9681
0
0
1.3201
1.7587
0
0
0
0
4.9232
0
5.8629
0
0
0
0
0
4.2754
0
0
0
0
17.687
18.2481
8.0346
0
0
0
17.644501
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
206
581
234
524
63
28.144903
1.8
1.954466
0.188495
6,711
7.794425
37.43996
22
3.249694
0.213763
114,064.24
184.08908
241.30664
92.5
27,510
45,529
56
13
27,658
74,782
319.57144
213
4,476
250
63.845158
6.478394
2.403051
1,261
614
14.619047
2.113379
24.830402
14.424637
10.589067
6.942009
4.97714
2.876774
0.5912
0.327833
0.179476
0.096417
0.055302
0.031613
6,069.8335
245.26237
5.983928
216
0.983498
10
4
3.375
2.448889
1.493056
1.141225
0.805556
0.748299
0.405
0.430058
0.227273
0.067797
0.053571
0.038264
0.02297
0.017557
0.012205
0.011512
0.006532
0.007168
0.457682
37,230
97.461708
184.08908
126.81239
0
0
24.25
20
76
0
0
52
0
0
0
54
0
0
80
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
5,689.5356
5,696.5649
5,687.6167
7,222.7295
7,646.9219
1.911423
1.909195
1.911839
1.522161
1.441586
19
10
0.9
1.625685
30.64769
20.124962
17.73632
13.758643
11.366273
7.540686
30.64769
20.124962
17.73632
13.758643
11.366273
7.540686
0.729707
0.457386
0.300616
0.191092
0.126292
0.082865
4.925508
401.07263
36.351559
18.755434
15.640712
16.233078
0.567234
0.325668
0.177926
0.096991
103.83334
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
42
44
18
18
3
3
1
1
33
-15
0.428571
-1.666667
0.166667
778.19788
1.780932
0
0
0
0
0
0
776.41693
92.800079
102.43847
94.147575
9.751966
12.653861
16.425537
0
0
35.550434
414.42993
28.171394
35.876671
43.034393
0
0
37.771442
88.436226
261.31158
200.34628
35.014828
0
23.571255
0
24.663788
16
[(2R,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 (R)-oxpoconazole. It is a conjugate acid of a (R)-oxpoconazole. It is an enantiomer of a (S)-oxpoconazole(1+)." }
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+]C[C@H](OCc2ccccc2)C1
BACE_17
1
null
8.30103
608.7384
4.2801
4
3
14
44
4
4
4
95.480003
106.335
165.84489
75.670998
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
3
0
8
0
0
11
4
0
0
2
7
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
14.0524
0
21.7342
0
0
38.436298
5.6351
0
0
2.7211
12.0733
0
0
0
0
5.0671
0
6.0078
0
0
0
0
0
4.305
0
0
0
0
18.329901
36.953098
9.9235
0
0
0
35.762901
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
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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
4.6841
0
2.7168
0
0
3.4942
1.4088
0
0
1.3606
1.7248
0
0
0
0
5.0671
0
6.0078
0
0
0
0
0
4.305
0
0
0
0
18.329901
18.476601
9.9235
0
0
0
17.8815
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
222
595
255
542
66
30.62981
1.859155
2.005979
0.180687
7,515
7.943975
38.814991
26
3.350478
0.208477
99,954.82
199.32413
255.66859
96.5
31,481
50,567
62.026859
14
32,368
82,568
341.59091
226
5,086
282
67.3564
6.640367
2.396368
1,396
666
15.136364
2.297521
25.76956
15.500874
11.721855
7.971428
5.505893
3.580461
0.585672
0.329806
0.183154
0.099643
0.056183
0.033152
6,602.7666
378.2749
5.885882
1,080
0.989417
10
4.222222
3.409722
2.547778
1.646111
1.111111
0.99054
0.802737
0.457508
0.462302
0.212766
0.065972
0.051662
0.037467
0.023185
0.015015
0.013207
0.010996
0.006828
0.007579
0.4371
42,653
104.79169
199.32413
132.76627
0
0
24.75
20
68
0
0
52
0
0
0
45
0
0
74
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
6,452.6069
6,459.2993
6,450.7041
8,271.6123
8,736.5352
1.611934
1.610355
1.612232
1.270988
1.20634
20
10
1
1.389567
31.639254
21.159437
18.900888
14.990142
12.045546
8.508372
31.639254
21.159437
18.900888
14.990142
12.045546
8.12229
0.719074
0.450201
0.295326
0.187377
0.122914
0.078857
5.118979
441.26126
36.713715
18.432276
16.521894
15.379938
0.57197
0.327866
0.180327
0.099804
106.33334
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
47
23
23
4
4
1
1
42
-19
0.522727
-1.652174
0.173913
797.4021
1.780932
0
0
0
0
0
0
795.62115
86.517632
111.01847
104.15181
0
12.653861
11.360349
0
0
35.550434
436.14954
28.423664
35.876671
43.034393
0
0
63.511436
73.922485
271.73093
202.24306
30.424416
0
23.571255
0
24.663788
17
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-1-ium-2-yl]propan-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 nitrogen of the dipeptide famoyl-L-prolinamide. It is a conjugate acid of a dihydroeremoquine." }
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+]CN(Cc2ccccc2)C1=O
BACE_19
1
null
8.30103
607.71051
3.6746
4
3
13
44
3
3
4
106.56
110.669
162.8506
74.636002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
7
0
0
11
3
0
0
3
7
0
0
0
0
1
0
1
0
0
0
0
0
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0
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37.241299
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0
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0
0
8.0266
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0
0
17.7568
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35.389099
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4.631
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1.2751
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0
0
0
4.4819
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4.0133
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17.7568
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17.694599
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224
623
260
570
69
30.342129
1.833333
1.992906
0.181542
7,246
7.659619
38.534847
27
3.216544
0.200104
180,863.69
202.69482
254.12271
97
30,296
49,958
57.851238
15
31,052
83,388
329.36365
218
4,900
256
74.513481
6.633045
2.71383
1,339
639
14.522727
2.046488
25.432316
15.100613
11.398127
7.728206
5.480223
3.355399
0.578007
0.32129
0.175356
0.093111
0.053206
0.029694
6,350.9668
363.84918
5.61825
1,080
0.963869
10
4.666667
4.006945
2.742778
1.722778
1.334785
1.084255
0.790895
0.547508
0.48281
0.212766
0.071795
0.058072
0.038631
0.02297
0.017563
0.013901
0.010407
0.007711
0.007544
0.453815
39,457
106.44428
202.69482
132.57539
0
0
25
38
90
0
0
70
0
0
0
42
0
0
72
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0
0
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4
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0
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0
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0
6,214.7681
6,222.0986
6,212.6963
7,722.2158
8,148.9185
1.672102
1.670245
1.672458
1.355781
1.287847
19
10
0.9
1.44051
31.802389
21.086958
18.980484
15.282756
12.503256
8.572533
31.802389
21.086958
18.980484
15.282756
12.503256
8.269784
0.722782
0.448659
0.292007
0.18413
0.121391
0.076572
5.015575
450.1713
36.713715
17.868479
15.114093
14.909505
0.575676
0.335263
0.185581
0.101422
110.66666
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
47
23
23
4
4
1
1
42
-19
0.522727
-1.652174
0.173913
777.06976
1.780932
0
0
0
0
0
0
775.28888
83.143379
111.01847
120.06608
0
12.653861
11.360349
0
0
35.550434
403.27722
18.41943
53.815006
43.034393
0.704958
0
63.511436
73.922485
273.45789
129.94617
63.722828
0.319971
23.571255
7.98017
24.663788
19
1-N-[(1S,2S)-1-[(4S)-1-benzyl-5-oxoimidazolidin-3-ium-4-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-formylated amino group of rolapitant. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rolapitant." }
S(=O)(=O)(N1C[C@@H]([NH2+]CC1)[C@@H](O)[C@@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)Cc1cc(F)cc(F)c1)c1ccccc1
BACE_20
1
null
8.30103
657.79077
3.502
4
3
13
46
3
4
4
132.00999
118.419
171.6935
78.388
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
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1
0
0
0
0
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1
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0
1
1
0
0
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1
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0
0
0
0
3
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8
0
0
11
3
0
0
2
7
0
0
0
0
1
0
1
0
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2
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0
0
1
4
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0
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1
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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
13.9384
0
20.3606
0
0
35.816601
2.9313
0
0
2.5489
10.4542
0
0
0
0
4.9018
0
5.8968
0
0
0
0
0
7.8933
0
0
0
0
18.3876
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0
0
0
0
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236
647.02368
275
519.23077
76
31.322958
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1.975722
0.178677
8,033
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39.76643
29
3.224679
0.19347
320,039.88
218.01958
268.44229
100.66666
33,453
54,689.152
58.706993
16
34,181
90,629.844
349.26086
231
5,440
260
88.5327
6.717036
5.708231
1,404
672
14.608696
2.017013
26.754778
16.186033
12.505953
8.737369
6.459723
3.768795
0.581626
0.330327
0.181246
0.099288
0.058196
0.032772
7,045
386.60492
5.763153
1,296
0.990982
11.5
5.777778
4.5625
2.755556
2.006944
1.402449
1.059028
0.921139
0.62375
0.62412
0.234694
0.083736
0.060033
0.035328
0.025087
0.017531
0.013074
0.011372
0.007997
0.008434
0.488851
44,113
113.15655
218.01958
145.86247
0
0
26.277779
39
123
23
0
70
0
0
0
78
27
0
98
0
0
0
0
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20
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0
0
0
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4
0
0
0
0
0
0
0
0
0
6,540.0015
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6,537.6074
8,553.2744
8,762.4961
1.794509
1.7152
1.794936
1.385313
1.353308
19
10
0.9
1.472951
33.682148
22.708965
21.479187
17.452414
14.382524
9.70817
33.432148
21.920292
20.160255
16.124783
13.277192
8.708877
0.726786
0.447353
0.292178
0.183236
0.119614
0.075729
5.063793
483.83066
39.172676
18.569902
14.646966
15.813755
0.580797
0.339484
0.183637
0.099839
117.97222
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
46
49
24
24
4
4
1
1
44
-20
0.521739
-1.666667
0.166667
809.25696
1.780932
0
0
0
0
0
0
807.47601
87.095695
110.94519
127.94301
0
10.007607
12.522928
0
0
35.550434
425.19211
18.41943
35.876671
43.034393
33.433266
0
46.35144
88.436226
245.36667
227.19496
22.982132
-0.07328
23.571255
0
24.663788
20
1-N-[(1S,2S)-1-[(2R)-4-(benzenesulfonyl)piperazin-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 organic cation obtained by protonation of the piperidine nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)([C@H](CC)C)C1=O)CCc1ccccc1)Cc1ccccc1
BACE_22
1
null
8.30103
643.83533
3.1848
5
4
17
47
5
5
4
124.58
105.751
181.6313
82.794998
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
8
0
0
14
4
0
0
3
4
0
1
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
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
18.163601
0
22.893999
0
0
56.169601
6.307
0
0
5.2847
11.2632
0
0.8358
0
0
5.2483
0
13.0185
0
0
0
0
0
4.4557
0
0
0
0
18.7598
58.679401
8.261
0
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
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0
0
0
0
0
0
0
4.5409
0
2.8617
0
0
4.0121
1.5768
0
0
1.7616
2.8158
0
0.8358
0
0
5.2483
0
6.5093
0
0
0
0
0
4.4557
0
0
0
0
18.7598
19.559799
8.261
0
0
0
0
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0
0
0
0
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0
0
0
0
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
236
561
274
542
74
32.591469
1.861386
2.000577
0.175165
8,540
7.900093
40.531857
27
3.217047
0.191496
51,796.035
222.15707
276.06052
101
35,667
54,774
64.174736
14
36,617
85,930
363.40427
242
5,706
303
56.759327
7.313022
2.301693
1,407
673
14.319149
2.184699
28.153931
16.771231
12.702636
9.483313
6.385445
4.018303
0.59902
0.335425
0.186803
0.107765
0.06024
0.034942
7,761.6001
417.14169
5.791264
1,080
1.006274
10
5.555556
3.569444
2.899444
2.007778
1.265306
1.020019
0.865237
0.680949
0.547705
0.2
0.081699
0.048236
0.038659
0.025415
0.016222
0.011861
0.009832
0.007738
0.006086
0.439662
47,122
114.1088
222.15707
141.21779
0
0
25.5
33
125
0
0
0
0
0
0
92
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
7,528.8213
7,537.0337
7,530.1694
9,588.4043
10,134.823
1.662608
1.660741
1.662308
1.306995
1.236819
18
9
1
1.475004
33.812981
22.661072
19.804771
16.368834
12.830084
8.775095
33.812981
22.661072
19.804771
16.368834
12.830084
8.519352
0.719425
0.453221
0.291247
0.186009
0.121039
0.077449
5.229728
490.17526
39.7808
20.144896
16.262966
17.05064
0.571251
0.337164
0.181422
0.099327
105.75
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
47
50
23
23
4
4
1
1
42
-19
0.489362
-1.652174
0.173913
886.61005
1.780932
0
0
0
0
0
0
884.8291
100.64436
131.22208
130.67935
9.751966
7.938765
5.065188
0
0
0
501.30832
28.171394
60.594009
7.48396
0
0
128.02078
38.272877
284.44812
254.67233
28.15395
7.98017
24.148668
0
24.663788
22
None
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin." }
s1ccnc1-c1cc(ccc1)C[C@H](NC(=O)[C@H](OC)C)[C@H](O)C[NH2+][C@H]1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2
BACE_23
1
null
8.259637
593.7998
3.1143
6
3
12
42
4
4
5
138.42
88.334
163.9319
73.876999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
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
5
0
7
0
0
8
4
0
0
1
6
0
2
0
0
1
0
1
0
0
0
0
2
0
0
0
0
0
1
1
2
0
0
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0
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0
0
0
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0
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1
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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
24.2596
0
21.564699
0
0
31.186199
6.1966
0
0
1.5734
16.0616
0
3.6293
0
0
5.619
0
6.317
0
0
0
0
13.6029
0
0
0
0
0
18.6765
18.142099
18.631599
0
0
0
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0
0
0
0
0
0
0
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0
0
0
2.6241
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0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8519
0
3.0807
0
0
3.8983
1.5491
0
0
1.5734
2.6769
0
1.8146
0
0
5.619
0
6.317
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0
0
0
6.8015
0
0
0
0
0
18.6765
18.142099
9.3158
0
0
0
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0
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2.6241
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0
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0
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0
0
226
493.44446
264
493.66666
64
30.106562
1.894737
2.047916
0.182251
6,402
7.43554
37.120396
32
3.021725
0.203123
16,831.451
190.57248
239.44707
90
27,574
39,701.668
48.714287
15
29,055
59,729.332
304.85715
211
3,942
198
42.584404
5.894969
2.114928
1,228
569
13.547619
1.781179
25.429935
15.053041
13.198152
7.947815
5.997203
4.058375
0.605475
0.32724
0.196987
0.098121
0.057116
0.031956
5,521.6523
436.30487
5.896851
4,200
0.98172
11.5
4.666667
3.152778
2.623333
1.416667
1.419592
0.881059
0.760141
0.655941
0.515766
0.25
0.071795
0.049262
0.039747
0.020833
0.021509
0.012957
0.011345
0.009506
0.007475
0.486955
33,787
102.22503
190.57248
129.57506
0
0
21.944445
45
106
31
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0
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42
40
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5,547.1606
5,594.4653
5,547.8667
6,728.1357
6,995.9468
1.411849
1.401365
1.411669
1.169388
1.125225
17
9
0.888889
1.229467
30.260756
20.492682
19.959164
15.232099
12.022227
9.766377
29.907202
20.038557
19.37586
14.550912
11.202855
8.642062
0.712076
0.435621
0.289192
0.179641
0.110919
0.070837
4.977063
432.42389
33.851601
15.866296
15.573553
12.788084
0.592262
0.329294
0.171042
0.096642
88.333336
0
1
1
3
0
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0
0
0
0
0
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0
0
42
46
24
26
5
3
0.6
1.666667
49
-23
0.571429
-1.916667
0.125
765.76105
1.780932
0
0
0
0
0
0
763.9801
97.665703
47.399673
133.07764
38.974442
9.895092
0
0
0
7.407086
431.34143
38.175629
17.938335
25.662537
0
15.935058
56.657166
47.1716
322.86285
160.57014
32.548347
7.407086
16.168497
0
24.663788
23
[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]-[(2R,3S)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]-4-[3-(1,3-thiazol-2-yl)phenyl]butyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C
BACE_24
1
null
8.180456
849.98212
4.768
7
5
20
60
5
6
4
191.62
158.41901
223.4537
101.199
0
0
0
0
0
0
0
1
0
1
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0
1
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1
1
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1
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0
0
0
0
0
0
0
0
25.7749
0
7.624
0
0
54.2911
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0
4.7264
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0
0
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23.2617
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2.9393
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18.566
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0
34.945702
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4.2958
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3.3932
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1.1816
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0
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2.9393
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302
876.02368
344
722.76923
93
39.588608
1.760391
1.934425
0.158933
17,594
9.940113
49.574348
34
3.545998
0.189666
964,000,000
305.1955
381.14456
132.16667
72,872
123,312
102.14889
21
74,687
212,827.92
586.46667
386
12,028
486
116.58249
7.012821
5.603967
2,378
1,144
19.066668
2.535556
34.745335
20.080507
15.852528
10.260265
6.388118
3.556848
0.579089
0.318738
0.180142
0.097717
0.051517
0.028007
16,338.667
692.40979
7.622788
1,296
0.956215
15.5
7.555556
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3.688889
2.944444
1.653061
1.425347
1.426808
0.95125
0.859708
0.246032
0.085859
0.047043
0.040097
0.030355
0.016367
0.013705
0.01309
0.008344
0.007816
0.500892
121,497
147.1062
305.1955
187.72771
0
0
35.027779
86
311
40
0
124
0
0
0
247
59
0
190
0
0
0
0
0
28
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0
0
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0
4
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0
0
0
0
0
0
0
14,913.195
15,094.62
14,911.861
19,816.25
20,875.186
1.692059
1.673304
1.692084
1.280127
1.215804
25
13
0.923077
1.441604
44.397324
29.208836
28.198334
21.141941
15.941545
10.361712
44.147324
28.314497
26.787649
20.341078
15.519949
10.070191
0.735789
0.449436
0.304405
0.193725
0.125161
0.079293
6.105429
664.15662
53.001495
25.911316
22.429104
22.888975
0.589286
0.330152
0.161354
0.08541
157.97223
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
1,048.478
0
0
0
0
0
0
0
1,048.478
112.01965
154.14862
195.22806
0
12.653861
16.044712
0
0
35.550434
522.83264
26.642733
78.532349
55.88744
33.175568
0
116.71715
64.186836
298.08005
283.9903
51.733955
0
39.531593
0
0
24
3-N-[(2S,3S,5R)-6-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-[(3,5-difluorophenyl)methoxy]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
{ "generated_text": "The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of (S)-sulfoacetyl-N-[(2R,3S)-3-([(1R,2S)-2-carboxyethyl](methyl)aminoethyl)sulfonic acid]; major species at pH 7.3. It is a conjugate base of a (S)-sulfoacetyl-N-[(2R,3S)-3-([(1R,2S)-2-carboxyethyl](methyl)aminoethyl]sulfonic acid." }
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+]CC[C@H](OCC)C1
BACE_25
1
null
8.154902
560.69562
3.1078
4
3
13
40
4
4
3
95.480003
98.167999
150.8457
66.417
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
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0
0
0
0
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0
0
0
0
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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
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0
4
0
9
0
0
6
4
0
0
2
6
0
0
0
0
1
0
1
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0
0
0
0
1
0
0
0
0
1
2
1
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0
0
0
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0
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0
0
0
0
0
0
0
0
0
18.7668
0
25.719
0
0
19.6994
6.1543
0
0
2.7821
9.5532
0
0
0
0
5.246
0
6.0646
0
0
0
0
0
4.3186
0
0
0
0
18.444099
36.949001
9.9334
0
0
0
35.735001
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0
0
0
0
0
4.6917
0
2.8577
0
0
3.2832
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0
0
1.391
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0
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0
5.246
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0
0
0
0
0
4.3186
0
0
0
0
18.444099
18.474501
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0
0
198
539
227
480
62
26.75861
1.791045
1.952216
0.193316
5,547
7.111538
35.578003
22
3.054752
0.203768
54,386.531
176.25685
224.19066
88.5
22,663
36,477
46.950001
13
22,620
57,682
277.35001
187
3,614
204
66.001671
6.551387
2.388189
1,089
531
13.275
1.78875
24.089914
14.443744
10.722241
7.301605
5.544723
3.17342
0.602248
0.343899
0.18811
0.10284
0.060931
0.03376
4,924.1665
208.67928
5.310704
216
1.031696
9.5
4
3.5
2.408889
1.666667
1.16
0.862847
0.744016
0.46375
0.442302
0.22619
0.070175
0.056452
0.03706
0.024876
0.017059
0.012505
0.010783
0.00748
0.007898
0.46258
28,035
94.294739
176.25685
120.66043
0
0
23.25
20
69
0
0
52
0
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45
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0
74
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4
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4,787.4165
4,792.9399
4,785.4541
6,047.0674
6,389.0762
1.982458
1.980332
1.982996
1.591666
1.511518
17
9
0.888889
1.712923
29.233475
19.1418
16.961731
13.220738
11.196916
7.4423
29.233475
19.1418
16.961731
13.220738
11.196916
7.4423
0.730837
0.455757
0.297574
0.186208
0.123043
0.079173
4.662132
386.57574
34.373497
17.245323
13.821618
14.819551
0.5675
0.327669
0.184279
0.101023
98.166664
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
767.87238
1.780932
0
0
0
0
0
0
766.09149
101.55775
68.118484
104.15181
0
10.007607
11.360349
0
0
35.550434
437.12598
28.423664
35.876671
43.034393
0
0
20.611448
81.581955
337.80475
149.32233
22.982132
0
23.571255
0
24.663788
25
1-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-[(2R,4S)-4-ethoxypiperidin-1-ium-2-yl]-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(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@@H](Cc1ccccc1)C[NH2+][C@H](C(=O)NCC(C)C)C)C(=O)N[C@H](C)c1ccc(F)cc1)C
BACE_26
1
null
8.09691
654.815
2.571
4
4
15
46
3
4
3
149.67
116.252
175.31371
80.053001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
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1
0
1
0
0
0
0
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1
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0
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1
0
0
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0
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6
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3
6
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1
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3
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1
0
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0
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0
0
0
0
26.204201
0
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0
0
42.184502
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0
0
3.9439
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0
0
0
0
5.141
0
17.7952
0
0
0
0
0
2.9926
0
0
0
0
0
87.950302
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16.745501
0
0
0
0
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0
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0
0
4.3674
0
2.7762
0
0
3.5154
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0
0
1.3146
1.8102
0
0
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0
5.141
0
5.9317
0
0
0
0
0
2.9926
0
0
0
0
0
17.590099
0
0
0
0
16.745501
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
230
617.02368
260
514.76923
69
29.936663
1.741325
1.917068
0.182767
8,463
8.176811
40.163048
26
3.34628
0.204239
4,919,889
210.58932
270.72806
99.666664
34,514
56,256.078
65.175804
16
34,586
91,158.922
367.95651
249
5,472
286
73.042282
6.74582
5.449704
1,501
733
15.934783
2.160681
27.509802
15.924497
12.742025
7.994575
4.841921
2.908481
0.598039
0.33176
0.190179
0.102495
0.053799
0.029678
7,684
284.05298
6.204058
216
0.995281
12.5
6
2.875
2.626667
2.159722
1.425306
1.032986
0.937768
0.689375
0.677482
0.260417
0.089552
0.041667
0.039798
0.029585
0.018273
0.013243
0.012023
0.008511
0.008798
0.513069
48,916
108.69377
210.58932
144.66362
0
0
26.277779
68
172
34
0
62
0
0
0
82
26
0
64
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6,966.585
7,099.353
6,966.2188
9,179.1055
9,628.8975
2.044537
2.00833
2.044504
1.56277
1.490419
21
11
0.909091
1.68551
34.267933
22.527294
22.084816
16.206339
11.355958
7.924899
34.017933
21.632957
20.674133
15.405476
10.934363
7.633379
0.73952
0.450687
0.308569
0.197506
0.121493
0.077892
5.138123
458.18835
40.86702
19.731968
17.792564
17.530146
0.590088
0.319924
0.146041
0.084569
115.80556
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
843.84119
1.780932
0
0
0
0
0
0
842.0603
100.80457
103.19013
165.7449
0
10.007607
10.364537
0
0
17.775217
435.95425
1.780932
60.594009
31.33322
33.175568
0
80.671432
71.561272
280.51968
188.88287
46.975361
0.319971
15.382927
7.98017
24.663788
26
[(2S)-2-[[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoyl]amino]-3-phenylpropyl]-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of isoquinoline B; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an isoquinoline B." }
O1C[C@]2(N=C1N)c1cc(ccc1Oc1c2cc(OCC(C)C)cc1)-c1cncnc1
BACE_28
1
null
8.09691
402.4458
3.5874
6
0
4
30
1
1
5
91.849998
64.418999
112.0818
52.533001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
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
2
0
2
0
0
9
1
0
0
1
7
0
1
0
1
0
0
0
0
0
0
1
2
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.4267
0
4.0682
0
0
29.2848
2.1511
0
0
1.1505
13.4627
0
0.137
0
9.0703
0
0
0
0
0
0
6.4521
10.9396
0
0
0
0
0
0
0
24.554899
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.7134
0
2.0341
0
0
3.2539
2.1511
0
0
1.1505
1.9232
0
0.137
0
9.0703
0
0
0
0
0
0
6.4521
5.4698
0
0
0
0
0
0
0
8.185
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
436
204
470
53
23.057306
2.033898
2.156695
0.208255
2,325
5.344828
27.668488
27
2.873767
0.206941
116.64047
125.48418
150.53841
65
10,312
16,689
29.666666
11
10,933
28,023
155
104
1,530
128
27.121511
2.718422
2.045785
687
312
10.4
1.72
16.831451
9.882451
7.901961
5.248884
3.685333
2.447377
0.561048
0.29066
0.158039
0.074984
0.037993
0.019579
1,621.5206
176.28413
2.888586
6,120
0.871981
7
4
2.034722
2.17
1.333611
0.863719
0.617241
0.362072
0.263133
0.082543
0.205882
0.08
0.038391
0.040943
0.024697
0.018377
0.015431
0.010058
0.009746
0.004855
0.443524
9,266
74.291008
125.48418
91.593452
0
0
15.5
36
76
0
0
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
1,802.4166
1,803.4897
1,802.7532
2,348.6516
2,467.4634
1.748089
1.747111
1.74778
1.366973
1.306503
14
7
1
1.3551
20.716969
14.54848
13.671479
11.518234
9.720771
7.87879
20.716969
14.54848
13.671479
11.518234
9.720771
7.552327
0.690566
0.427897
0.27343
0.164546
0.100214
0.062936
4.01095
295.43787
21.82526
9.0944
7.535778
6.616255
0.588333
0.339187
0.193675
0.12234
64.416664
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
34
24
28
5
1
0.2
5
55
-27
0.8
-2.25
0.041667
455.7149
0
0
0
0
0
0
0
455.7149
45.732044
45.658558
71.24173
50.847416
18.911983
28.459358
0
0
0
194.86383
29.003626
12.853045
28.590353
0
0
29.191444
43.449314
105.79472
158.79713
38.276245
0
9.75903
0
0
28
(4S)-2'-(2-methylpropoxy)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
{ "generated_text": "The molecule is an organic heterobicyclic compound that is 2,3-dihydro-1H-benzo[b]cyclopenta[d]furan substituted by a pyrimidin-5-yl group at position 9 (the carbon bearing the hydroxy group) and a 4-amino-5,6-dimethyl-1,3-dihydro-2H-pyrrolidin-2-yl group at position 1. It is an antifungal drug isolated from the cyanobacterium strain, Fischerella. It has a role as an antifungal agent, an antibacterial agent and a bacterial metabolite. It is an organic heterobicyclic compound, a member of pyrrolidines, a tertiary amino compound and an oxacycle." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)[C@@H](N1CC[C@](NC(=O)C)(CC(C)C)C1=O)CCc1ccccc1)[C@H](O)[C@@H]1[NH2+]Cc2c(C1)cccc2
BACE_29
1
null
8.09691
661.80103
3.6481
4
4
13
48
5
5
5
115.35
116.918
178.6571
81.202003
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
12
5
0
0
3
6
0
1
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
3
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.0948
0
21.307199
0
0
44.1889
7.416
0
0
4.8418
11.8349
0
0.7269
0
0
5.1141
0
12.6436
0
0
0
0
0
4.3001
0
0
0
0
18.9223
58.228699
0
0
0
0
36.7113
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.6983
0
2.6634
0
0
3.6824
1.4832
0
0
1.6139
1.9725
0
0.7269
0
0
5.1141
0
6.3218
0
0
0
0
0
4.3001
0
0
0
0
18.9223
19.409599
0
0
0
0
18.3557
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
252
645
295
598
78
33.807865
1.864078
2.022492
0.171985
8,475
7.513298
40.721008
33
2.984754
0.176446
172,094.14
236.51308
280.66782
105
36,047
57,989
58.963543
17
37,635
96,626
353.125
235
5,670
248
78.666397
7.410799
2.411493
1,321
621
12.9375
1.700521
27.924259
16.911266
13.813892
9.620944
7.283984
4.559379
0.581755
0.325217
0.186674
0.101273
0.059219
0.034025
7,385.5713
513.47601
4.946442
6,300
0.97565
12
5.555556
4.479167
3.125
2.421111
1.326531
1.375921
0.915116
0.900015
0.692993
0.230769
0.075075
0.057425
0.03858
0.028823
0.015247
0.014333
0.008972
0.009184
0.006861
0.478408
43,851
121.22062
236.51308
143.43338
0
0
26.5
33
84
0
0
70
0
0
0
42
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
7,525.7441
7,534.3174
7,523.563
9,299.1836
9,800.3418
1.525456
1.523754
1.525714
1.235965
1.174405
16
8
1
1.362674
34.42371
22.935198
21.523869
16.781246
14.431556
9.699606
34.42371
22.935198
21.523869
16.781246
14.431556
9.443864
0.717161
0.441062
0.290863
0.176645
0.11733
0.073208
5.199987
531.43921
39.098038
18.08087
15.577181
14.727636
0.585061
0.33049
0.187383
0.103544
116.91666
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
48
52
27
29
5
3
0.6
1.666667
55
-26
0.5625
-1.925926
0.111111
846.36505
1.780932
0
0
0
0
0
0
844.58411
86.25869
114.06207
130.67935
0
10.58502
11.360349
0
0
35.550434
457.86914
18.41943
60.594009
43.034393
0
0
97.831429
45.368492
305.80869
184.85806
33.657936
7.98017
24.148668
0
24.663788
29
(2S)-2-[(3R)-3-acetamido-3-(2-methylpropyl)-2-oxopyrrolidin-1-yl]-N-[(1S,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-2-ium-3-yl]propan-2-yl]-4-phenylbutanamide
{ "generated_text": "The molecule is a tertiary ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of rolapitant. It is a conjugate acid of a rolapitant." }
s1cc(cc1)C[C@H](NC(=O)c1cc(nc(NC[C@H]2C[C@@H]2C)c1)N(S(=O)(=O)C)C)[C@@H]([NH3+])CCCC
BACE_32
1
null
7.958607
508.72021
2.1794
3
3
13
34
4
5
3
155.66
77.417
137.0377
60.269001
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
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
6
0
0
5
4
0
0
1
4
0
0
1
0
0
0
2
0
0
0
0
1
1
0
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
17.174801
0
18.887501
0
0
18.7715
8.8671
0
0
1.3874
8.7526
0
0
9.0339
0
0
0
12.4262
0
0
0
0
6.8713
3.0141
0
0
0
0
0
50.708099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8877
0
-2.7317
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2937
0
3.1479
0
0
3.7543
2.2168
0
0
1.3874
2.1881
0
0
9.0339
0
0
0
6.2131
0
0
0
0
6.8713
3.0141
0
0
0
0
0
16.9027
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.8877
0
-2.7317
0
0
0
0
0
0
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
383.46811
200
319.76923
47
22.769625
1.781659
1.953641
0.209567
3,603
6.42246
31.277122
22
2.877597
0.216176
19,878.117
138.37219
181.38417
72.166664
14,952
20,914.385
37.35294
12
15,054
29,017.77
211.94118
144
2,310
154
43.607662
6.390342
5.21311
829
400
11.764706
1.629758
20.880426
12.606027
10.238789
6.798733
4.094677
3.042354
0.61413
0.350167
0.200761
0.113312
0.060216
0.035376
3,258.1667
161.75874
4.669422
90
1.050502
9
4.555556
2.256944
1.928333
1.541945
1.034331
0.665816
0.678548
0.506258
0.276706
0.25
0.094907
0.04802
0.039354
0.027535
0.018146
0.01233
0.013305
0.010547
0.006918
0.514144
16,509
77.311478
138.37219
114.15212
0
0
18.472221
50
80
65
0
0
0
0
0
16
39
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
2,931.4004
3,036.678
2,931.8232
3,842.9819
3,962.9397
2.026781
1.962191
2.026475
1.54771
1.495731
15
8
0.875
1.64664
25.483658
17.473074
17.185745
12.715375
8.540338
7.519431
24.880104
16.078737
15.277171
10.94243
7.843311
5.995401
0.731768
0.446632
0.299552
0.191972
0.115343
0.075891
4.334452
305.62646
29.554419
15.421075
15.125
13.404733
0.58806
0.328929
0.159415
0.092958
76.972221
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
34
36
14
14
3
3
1
1
25
-11
0.411765
-1.571429
0.214286
650.86121
7.06141
0
0
0
0
0
0
643.7998
81.809731
25.970152
154.23772
14.757373
5.003803
0
0
0
14.052523
355.02991
7.06141
24.717337
16.22077
49.730488
-0.619862
25.06081
53.39267
310.47949
85.171516
34.959415
0
7.691464
0
36.995682
32
[(2S,3S)-2-[[2-[[(1S,2S)-2-methylcyclopropyl]methylamino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]-1-thiophen-3-ylheptan-3-yl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C(=O)N)C(=O)N(CCC)CCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE_33
1
null
7.958607
611.69922
2.9408
5
4
16
44
2
2
3
138.57001
114.503
162.6893
74.211998
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
1
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
3
0
7
0
0
10
2
0
0
3
8
0
0
0
1
1
0
1
0
0
0
0
0
1
0
0
0
0
1
3
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
13.2096
0
17.971001
0
0
32.535
1.6628
0
0
2.5051
11.8444
0
0
0
9.0971
4.8469
0
5.6747
0
0
0
0
0
4.0819
0
0
0
0
17.6203
51.964298
8.0037
0
0
0
35.231998
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.4032
0
2.5673
0
0
3.2535
0.8314
0
0
0.835
1.4806
0
0
0
9.0971
4.8469
0
5.6747
0
0
0
0
0
4.0819
0
0
0
0
17.6203
17.3214
8.0037
0
0
0
17.615999
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
216
641
246
572
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
98
30,402
52,369
59.227272
14
30,480
89,500
338.31818
227
4,898
268
77.298378
6.548878
2.4813
1,323
646
14.681818
2.07438
25.316
14.667437
10.664643
7.082189
4.963896
2.924727
0.575364
0.318857
0.17201
0.093187
0.052807
0.029543
6,730.8335
259.87958
5.918348
216
0.956572
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
133.14252
0
0
26
42
136
0
0
76
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
6,290.1133
6,297.7905
6,288.1567
7,985.2749
8,452.2881
1.981313
1.979035
1.981704
1.57886
1.495735
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
114.5
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
46
18
18
3
3
1
1
33
-15
0.409091
-1.666667
0.166667
793.57068
1.780932
0
0
0
0
0
0
791.78979
95.632439
102.43847
139.84911
9.751966
12.365154
16.425537
0
0
35.550434
381.55762
28.171394
66.668053
43.034393
0
0
37.771442
75.769287
230.7968
200.34628
55.086552
0
31.262718
0
24.663788
33
[(2R,3S)-3-[[3-carbamoyl-5-(dipropylcarbamoyl)benzoyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]azanium
{ "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." }
O=C(NCC1CCCCC1)[C@@H](Cc1cc2cc(ccc2nc1N)-c1ccccc1C)CCC
BACE_34
1
null
7.958607
443.6236
7.0789
2
2
8
33
1
1
4
68.010002
66.001999
137.3194
61.431
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
9
0
0
8
2
0
0
1
5
2
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
9.4671
0
29.965799
0
0
31.143499
4.6333
0
0
2.1306
12.8445
4.6593
0
0
10.3793
0
0
6.5254
0
0
0
0
6.8747
0
0
0
0
0
0
18.6752
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
4.7335
0
3.3295
0
0
3.8929
2.3167
0
0
2.1306
2.5689
2.3297
0
0
10.3793
0
0
6.5254
0
0
0
0
6.8747
0
0
0
0
0
0
18.6752
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
170
342
198
372
52
24.15592
1.960396
2.07923
0.203464
3,492
6.613637
30.877045
22
3.094737
0.235093
270.19992
133.36546
176.02164
68.5
15,090
20,769
37.338844
10
15,846
29,461
211.63637
149
2,067
159
23.968607
6.059338
1.504091
929
431
13.060606
2.009183
20.070276
12.576878
9.694046
7.147194
5.183295
2.836059
0.60819
0.349358
0.197838
0.111675
0.063991
0.033365
2,829.9524
213.87965
5.312051
1,260
1.048073
6
3.777778
1.875
1.911111
1.180556
0.790204
0.529514
0.426808
0.308125
0.227018
0.166667
0.077098
0.036058
0.040662
0.024595
0.016813
0.012034
0.01041
0.008109
0.006879
0.392444
17,154
76.401611
133.36546
98.004669
0
0
16.25
14
14
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,912.762
2,914.1643
2,912.9785
3,241.2412
3,330.5789
1.577169
1.576414
1.577053
1.420896
1.384081
17
9
0.888889
1.304765
23.208532
16.046045
14.070782
11.873214
9.620282
6.546907
23.208532
16.046045
14.070782
11.873214
9.620282
6.546907
0.703289
0.445723
0.287159
0.185519
0.118769
0.077022
4.404033
299.83826
26.074074
12.807997
10.650887
10.119899
0.572186
0.336201
0.180315
0.101808
66
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
33
36
22
23
4
3
0.75
1.333333
43
-20
0.666667
-1.818182
0.136364
606.21521
0
0
0
0
0
0
0
606.21521
65.777603
81.493027
65.467857
0
11.161491
0
4.298225
0
7.026261
370.99075
0
37.570381
9.441768
0
0
71.003159
61.071251
291.61914
90.395477
37.133846
0
7.98017
0
0
34
(2R)-2-[[2-amino-6-(2-methylphenyl)quinolin-3-yl]methyl]-N-(cyclohexylmethyl)pentanamide
{ "generated_text": "The molecule is a cyclic tetrapyrrole that consists of porphyrin that has a cyclopentane ring fused to one of the pyrrole rings and the adjacent methine group. The parent of the class of phorbines." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H](C)c1ccc(F)cc1)-c1oc(nn1)[C@]([NH3+])(Cc1ccccc1)C)C
BACE_35
1
null
7.920819
552.6402
2.2669
5
2
9
39
2
3
4
141.42
98.002998
146.07629
68.625
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
1
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
1
0
1
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
1
0
0
12
1
0
0
1
8
0
1
1
0
0
0
1
0
0
0
0
2
1
0
0
0
0
0
3
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.7022
0
2.4267
0
0
40.369701
1.0541
0
0
0.8147
13.1366
0
0.7936
8.2021
0
0
0
5.2688
0
0
0
0
11.9222
2.8522
0
0
0
0
0
48.996201
0
8.3732
0
0
16.3549
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.8941
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.9256
0
2.4267
0
0
3.3641
1.0541
0
0
0.8147
1.6421
0
0.7936
8.2021
0
0
0
5.2688
0
0
0
0
5.9611
2.8522
0
0
0
0
0
16.3321
0
8.3732
0
0
16.3549
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.8941
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
208
573.02368
242
509.76923
62
26.640825
1.8
1.980003
0.193743
5,311
7.167341
35.130203
29
3.238005
0.213526
107,067.23
171.71271
217.79297
84.666664
22,463
37,577.23
49.086128
15
23,197
64,443.383
272.35898
187
3,329
216
57.896862
6.250337
5.344822
1,175
555
14.230769
2.106509
22.479473
12.899536
10.618241
6.825362
4.15668
2.368136
0.576397
0.307132
0.171262
0.089807
0.046704
0.022771
4,428
285.02756
5.181309
1,080
0.921395
11.5
5.777778
2.652778
2.771667
2.034722
1.189478
0.980974
0.8292
0.515941
0.40333
0.27381
0.09319
0.042787
0.046194
0.033356
0.0183
0.01635
0.014807
0.009213
0.00761
0.548006
27,690
93.98336
171.71271
124.35155
0
0
21.777779
54
115
29
0
57
0
0
0
36
14
0
46
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,042.7861
4,150.2046
4,042.0884
5,370.0107
5,572.1138
1.831573
1.787848
1.83169
1.384555
1.332915
19
10
0.9
1.394273
28.621668
19.224693
19.729748
14.888597
10.652863
7.678595
28.371668
18.330355
18.319065
14.087732
10.231268
7.000992
0.727479
0.436437
0.295469
0.185365
0.114958
0.070717
4.667049
385.25241
32.35701
13.821446
13.093004
11.467196
0.603419
0.335428
0.159162
0.090737
97.555557
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
42
23
23
4
4
1
1
42
-19
0.589744
-1.652174
0.173913
641.39825
7.06141
0
0
0
0
0
0
634.33685
59.474869
97.65374
144.25447
8.761539
9.606385
10.364537
0
0
17.775217
293.50751
15.822949
17.938335
24.554218
33.175568
23.060047
60.059982
58.498222
189.51018
148.94417
15.946196
-5.536391
14.715326
7.71379
36.995682
35
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the N-[(1R)-1-hydroxyethyl]-4-(trimethylsulfonyl)-1-(1,3-benzothiazol-2-yl)-2-sulfanylpropanamide. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (R)-tosufloxacin." }
O(C)c1c(cc(cc1C)[C@@]1([NH+]=C(N)C(=N1)C)c1cc(ccc1)-c1cncnc1)C
BACE_36
1
null
7.920819
386.4696
1.5708
4
0
4
29
1
1
4
87.360001
58.752998
112.4211
53.414001
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
9
0
0
0
2
7
0
1
0
1
0
0
0
0
0
0
1
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
17.052999
0
0
0
0
32.590401
0
0
0
5.0094
17.617599
0
0.9402
0
10.1892
0
0
0
0
0
0
7.4797
11.2603
0
0
0
0
0
0
0
8.3352
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2633
0
0
0
0
3.6212
0
0
0
2.5047
2.5168
0
0.9402
0
10.1892
0
0
0
0
0
0
7.4797
5.6302
0
0
0
0
0
0
0
8.3352
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
158
381
192
420
52
20.977865
1.901639
2.061378
0.218333
2,076
5.1133
26.741201
24
2.685784
0.202495
768.75354
119.08115
143.34073
61.5
8,985
14,355
24.879906
11
9,275
23,298
143.17241
94
1,426
113
20.01223
2.239948
2.053963
612
285
9.827586
1.362664
17.023392
9.434475
7.297547
5.297252
3.806484
2.21808
0.587013
0.294827
0.155267
0.080261
0.044782
0.021961
1,588.9333
135.86009
3.269679
1,080
0.884482
7
4.666667
2.826389
1.975556
1.5075
1.080136
0.580782
0.409951
0.221566
0.119682
0.21875
0.099291
0.054354
0.038736
0.029559
0.022503
0.013507
0.012423
0.009232
0.008549
0.498354
7,797
70.514816
119.08115
86.814987
0
0
14.75
55
42
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,596.5476
1,597.4268
1,596.7195
1,864.7548
1,931.4167
2.009597
2.008544
2.009401
1.75201
1.698315
13
7
0.857143
1.550863
20.595648
13.941526
12.812677
11.278618
9.313135
6.450108
20.595648
13.941526
12.812677
11.278618
9.313135
6.194365
0.710195
0.435673
0.27261
0.170888
0.109566
0.064525
3.808185
274.56403
22.203125
9.24038
7
7.074666
0.590107
0.365965
0.202033
0.112074
61.25
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
32
23
23
4
4
1
1
42
-19
0.793103
-1.652174
0.173913
474.3537
5.244615
0
0
0
0
0
0
469.10907
60.853355
56.493267
90.625015
27.786337
24.204493
18.328981
0
0
0
196.06224
9.751966
0
41.443398
5.244615
0
17.159994
71.630882
135.11073
129.32727
49.110954
0
0
7.05139
8.522473
36
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+)." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+][C@]1(CCc2n[nH]cc2C1)c1cc(ccc1)C(C)(C)C
BACE_37
1
null
7.920819
511.6265
2.8645
3
4
9
37
3
3
4
94.620003
89.001999
139.8804
63.689999
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
1
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
1
7
0
2
0
0
1
0
1
1
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.3153
0
13.8567
0
0
30.2582
2.29
0
0
1.3191
15.1809
0
3.5089
0
0
5.5294
0
5.7631
5.1537
0
0
0
6.6423
0
0
0
0
0
17.994101
16.4835
0
0
0
0
34.800098
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8288
0
2.7713
0
0
3.7823
1.145
0
0
1.3191
2.1687
0
1.7544
0
0
5.5294
0
5.7631
5.1537
0
0
0
6.6423
0
0
0
0
0
17.994101
16.4835
0
0
0
0
17.400101
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
499
231
472
59
25.542213
1.819672
1.994374
0.197866
4,333
6.506006
33.193756
28
2.806917
0.2014
21,356.088
162.40836
201.20509
81
18,363
30,251
38.102264
14
18,911
50,455
234.21622
161
2,709
149
50.466694
5.778395
2.353303
899
424
11.459459
1.557341
21.944992
12.821465
11.316905
7.407447
5.224905
3.42563
0.593108
0.320537
0.191812
0.101472
0.057417
0.032015
3,750.0229
253.93857
5.274688
1,044
0.96161
11.5
4.888889
3.131944
2.270556
1.902778
1.142993
1.014739
0.74652
0.480332
0.377202
0.2875
0.082863
0.053084
0.038484
0.031193
0.017585
0.016367
0.012442
0.009063
0.008026
0.54858
20,158
89.805313
162.40836
109.36478
0
0
20.5
33
52
0
0
80
0
0
0
5
0
0
30
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
3,758.7585
3,762.78
3,756.6912
4,516.0718
4,737.4751
1.672153
1.670522
1.672738
1.403601
1.342431
14
7
1
1.460213
26.794317
17.448147
17.407478
12.851895
10.374008
7.635426
26.794317
17.448147
17.407478
12.851895
10.374008
7.249343
0.724171
0.436204
0.295042
0.176053
0.114
0.071072
4.441661
366.10059
29.855125
12.592795
11.881129
10.161067
0.59822
0.32695
0.171067
0.098156
89
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
37
40
21
22
4
3
0.75
1.333333
41
-19
0.567568
-1.809524
0.142857
658.81659
23.105251
0
0
0
0
0
0
635.7113
70.323097
46.453693
108.99591
32.246216
10.58502
11.360349
4.988153
0
35.550434
338.31369
18.41943
32.578724
35.550434
11.530024
0
56.657166
34.459007
271.4938
123.95773
23.302103
18.016033
8.188327
0
24.663788
37
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(5S)-5-(3-tert-butylphenyl)-1,4,6,7-tetrahydroindazol-5-yl]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." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C
BACE_38
1
null
7.920819
421.3483
2.9529
5
1
4
30
2
2
3
113.39
94.501999
96.6605
43.286999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
6
1
0
1
2
5
0
2
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5102
0
0.7921
0
0
14.7718
-1.2191
0
2.4969
0.411
4.0071
0
-4.705
0
8.4412
0
0
4.1201
0
9.8577
0
5.7208
4.9939
0
0
0
0
0
0
14.5908
6.3922
0
0
0
64.414803
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5102
0
0.7921
0
0
2.462
-1.2191
0
2.4969
0.2055
0.8014
0
-2.3525
0
8.4412
0
0
4.1201
0
9.8577
0
5.7208
4.9939
0
0
0
0
0
0
14.5908
6.3922
0
0
0
16.103701
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
596
187
513
50
19.879253
1.747573
1.93991
0.224285
2,561
5.887356
28.159336
23
2.939572
0.230877
13,177.748
119.45737
153.58246
70.5
10,689
22,589
28.666666
12
10,730
47,276
170.73334
121
1,492
150
68.538376
6.506033
5.966884
737
354
11.8
1.76
15.495904
8.57905
6.768793
4.497603
3.021562
1.689465
0.51653
0.268095
0.141017
0.076231
0.040287
0.020603
2,066
115.81469
4.73022
216
0.804286
10
4.666667
2.8125
2.555556
1.416667
0.875918
0.607639
0.381708
0.254375
0.259973
0.3125
0.097222
0.05625
0.053241
0.030142
0.022459
0.01599
0.012724
0.009421
0.010832
0.60995
11,367
70.016045
119.45737
90.479408
0
0
19.25
72
63
0
0
167
0
0
0
9
0
0
52
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
0
0
0
0
0
0
0
0
0
2,045.5536
2,049.6763
2,041.8636
2,720.0725
2,926.9204
2.018251
2.014747
2.020868
1.551176
1.451878
15
8
0.875
1.617206
22.104084
14.014006
14.130996
10.617315
8.535411
5.991411
22.104084
14.014006
14.130996
10.617315
8.535411
5.991411
0.736803
0.437938
0.294396
0.179955
0.113805
0.073066
3.888488
267.6839
24.407978
9.719231
8.331165
7.907558
0.604167
0.340707
0.170372
0.100038
94.5
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
32
18
18
3
3
1
1
33
-15
0.6
-1.666667
0.166667
436.56979
0
0
0
0
0
0
0
436.56979
35.110348
37.363598
93.388649
20.673861
86.158287
10.364537
4.699446
0
17.775217
131.03586
9.751966
30.791382
43.445107
72.33786
0
0
53.205711
77.489082
71.461342
57.934544
0.980913
9.75903
7.691464
1.721394
38
N-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a cyclohexylpyrazole that is pyrazole-3-carboxylic acid substituted by a 2,4-difluorophenyl group at position 5, a cyano group at position 2 and a 4-amino-5-(trifluoromethyl)pyridin-2-yl group at position 4. It is an antibiotic produced by Streptomyces garyphalus or S. orchidaceus and is used as part of a multi-drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has a role as an antimicrobial agent, a bacterial metabolite and a protein synthesis inhibitor. It is a nitrile, a member of pyrazoles, a nitrile, a member of (trifluoromethyl)benzenes and a nitrile." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
BACE_39
1
null
7.886056
564.73871
1.9744
4
5
13
41
3
3
4
127.38
92.000999
159.68539
69.810997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
0
0
0
0
0
0
2
0
11
0
0
8
4
0
0
3
4
0
0
0
0
1
0
3
0
0
0
0
0
1
0
0
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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0
0
0
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0
0
0
0
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
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0
0
0
0
0
0
0
9.5743
0
32.226299
0
0
31.366899
6.6216
0
0
4.8641
9.8209
0
0
0
0
5.1624
0
18.846001
0
0
0
0
0
3.6572
0
0
0
0
18.2952
53.837502
0
0
0
0
0
0
0
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
4.7872
0
2.9297
0
0
3.9209
1.6554
0
0
1.6214
2.4552
0
0
0
0
5.1624
0
6.282
0
0
0
0
0
3.6572
0
0
0
0
18.2952
17.945801
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
206
481
236
470
60
29.125732
1.906977
2.034772
0.185294
6,266
7.641463
36.780182
24
3.208451
0.215136
3,029.5188
179.20833
233.77266
88.5
26,599
39,436
52.040451
12
27,699
60,202
305.65854
205
4,127
246
50.071468
6.594826
2.221605
1,243
585
14.268292
2.141583
24.402901
15.195798
11.388449
8.121594
5.406629
3.259214
0.595193
0.345359
0.193025
0.109751
0.062145
0.0336
5,653
346.74167
6.316773
1,080
1.036077
8
4.222222
2.3125
2.205555
1.583056
1.023628
0.690157
0.666163
0.436875
0.321704
0.181818
0.071563
0.038542
0.037382
0.023986
0.015053
0.010955
0.011103
0.007046
0.005362
0.397448
34,254
96.08802
179.20833
123.57404
0
0
22.25
70
131
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
5,423
5,429.7241
5,424.0508
7,018.0679
7,449.8516
1.554379
1.552463
1.554081
1.206038
1.137198
18
9
1
1.346508
29.19166
19.833738
17.415752
14.231368
10.703799
7.551532
29.19166
19.833738
17.415752
14.231368
10.703799
7.165449
0.711992
0.450767
0.295182
0.192316
0.123032
0.077885
4.983223
396.33676
33.884296
17.477736
16.044445
14.44441
0.570877
0.32887
0.171458
0.096888
92
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
41
44
23
23
4
4
1
1
42
-19
0.560976
-1.652174
0.173913
776.90936
1.780932
0
0
0
0
0
0
775.12848
93.317474
85.278481
147.20552
0
5.003803
9.368727
0
0
0
436.73538
18.41943
67.373009
7.226261
0
0
66.553795
62.665752
330.37036
118.96958
48.507313
0.319971
23.859961
7.98017
24.663788
39
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of oseltamivir. The major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate acid of an oseltamivir." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C(F)(F)F)[C@@H]1F)N)C
BACE_40
1
null
7.886056
439.33881
3.3198
5
1
4
31
3
3
3
113.39
102.335
96.065498
43.195999
0
0
0
0
0
0
0
1
0
0
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
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0
0
0
0
0
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0
0
0
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0
0
0
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0
0
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1
0
0
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0
6
2
0
1
2
5
0
2
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
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0
0
5
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
3.0287
0
0
0
0
13.8812
-3.9008
0
2.4508
-0.0201
2.8502
0
-6.0335
0
8.2256
0
0
3.9615
0
9.8179
0
5.2393
4.916
0
0
0
0
0
0
14.4947
5.9108
0
0
0
81.6231
0
0
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0
0
0
0
0
0
3.0287
0
0
0
0
2.3135
-1.9504
0
2.4508
-0.0101
0.57
0
-3.0168
0
8.2256
0
0
3.9615
0
9.8179
0
5.2393
4.916
0
0
0
0
0
0
14.4947
5.9108
0
0
0
16.3246
0
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0
0
0
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0
0
0
0
0
0
0
0
0
0
166
650
197
541
55
20.284718
1.722222
1.923883
0.222032
2,734
5.87957
28.806864
24
2.945659
0.222807
43,373.656
126.82362
159.70694
74
11,370
24,700
29.3923
13
11,375
52,981
176.3871
124
1,624
160
80.886749
6.864327
6.370241
762
367
11.83871
1.735692
15.744112
8.657475
6.772059
4.610312
3.023373
1.663815
0.507875
0.262348
0.135441
0.072036
0.03687
0.018695
2,213.6667
120.21204
4.702194
216
0.787043
10
5.333334
3.375
2.906667
1.5
0.915918
0.638889
0.431091
0.294375
0.268238
0.30303
0.106667
0.061364
0.053827
0.029412
0.022339
0.016382
0.013472
0.010151
0.010317
0.616643
12,101
73.688988
126.82362
93.970779
0
0
20.5
72
63
0
0
203
0
0
0
9
0
0
63
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
0
0
0
0
0
0
0
0
0
2,185.9644
2,190.825
2,181.1152
2,939.7859
3,175.8896
2.077849
2.073901
2.081267
1.584344
1.478621
15
8
0.875
1.668506
22.974327
14.451563
14.476905
11.33081
9.135945
6.359579
22.974327
14.451563
14.476905
11.33081
9.135945
6.359579
0.741107
0.437926
0.289538
0.177044
0.111414
0.071456
3.896194
284.58865
25.331141
9.907605
7.619358
8.095837
0.606439
0.353134
0.1802
0.101871
102.33334
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
33
18
18
3
3
1
1
33
-15
0.580645
-1.666667
0.166667
440.76938
0
0
0
0
0
0
0
440.76938
32.248905
37.363598
93.388649
20.673861
86.158287
10.364537
4.699446
0
17.775217
138.09689
9.751966
30.791382
61.463577
72.33786
0
0
53.205711
51.12484
87.955177
52.398151
2.568832
9.75903
7.691464
1.721394
40
N-[3-[(4R,5R,6S)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a cyclohexyl ester that is a synthetic analogue of fluorophenol, consisting of a cyclohexyl esterified at position 2 and chloroethyl esters of N-(2,3-difluoro-4-phenylbutan-2-yl)-L-alaninamide (the 2R,3R stereoisomer). It is used as a herbicide for the control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide and an agrochemical. It is a nitrile, a member of cyclohexanones, a nitrile, an organofluorine compound and a pyrrolopyrimidine." }
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+]CC[C@@H](C1)C\C=C\C=C/C
BACE_41
1
null
7.853872
596.77069
5.4786
3
3
14
43
4
4
3
86.25
102.668
169.5502
72.153999
0
0
0
0
0
0
0
1
0
1
0
1
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
9
0
4
6
4
0
0
2
6
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
2
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
18.636
0
27.300501
0
17.567101
20.021299
7.1246
0
0
2.8751
9.8228
0
0
0
0
5.4142
0
6.1899
0
0
0
0
0
4.3535
0
0
0
0
18.849501
37.365101
0
0
0
0
36.186501
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.659
0
3.0334
0
4.3918
3.3369
1.7812
0
0
1.4376
1.6371
0
0
0
0
5.4142
0
6.1899
0
0
0
0
0
4.3535
0
0
0
0
18.849501
18.682501
0
0
0
0
18.093201
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
210
539
239
490
65
28.838051
1.804196
1.955513
0.186216
6,964
7.712071
37.951736
22
3.322882
0.206554
114,780.94
192.5327
247.5463
93.5
28,310
44,278
57.997837
13
28,207
67,954
323.90698
214
4,726
300
63.028984
6.660897
2.377476
1,315
644
14.976745
2.164413
25.991068
15.606106
11.700555
7.96501
5.963566
3.532338
0.604443
0.346802
0.195009
0.107635
0.063442
0.036044
6,226.6665
245.87933
5.629577
216
1.040407
9.5
4
3.5
2.408889
1.666667
1.180408
0.9375
0.801461
0.499375
0.458831
0.211111
0.066667
0.053846
0.035425
0.023474
0.01617
0.0125
0.010686
0.007344
0.0074
0.437223
38,271
100.96912
192.5327
128.75218
0
0
24.25
20
47
0
0
52
0
0
0
20
0
0
54
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
6,061.8096
6,067.5762
6,059.5684
7,203.3779
7,530.6279
1.940781
1.939016
1.941271
1.63838
1.569952
20
10
1
1.692657
31.354795
20.6418
18.02239
13.989741
11.648457
7.84847
31.354795
20.6418
18.02239
13.989741
11.648457
7.84847
0.729181
0.458707
0.300373
0.189051
0.12392
0.080086
4.942363
420.42755
37.341309
19.521137
15.824844
16.952206
0.562791
0.320736
0.176852
0.097291
102.66666
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
43
45
18
18
3
3
1
1
33
-15
0.418605
-1.666667
0.166667
830.50262
1.780932
0
0
0
0
0
0
828.72168
96.211853
103.05024
94.147575
0
10.007607
11.360349
0
0
35.550434
480.17459
18.41943
35.876671
43.034393
0
0
48.098011
91.499435
385.36414
136.99339
22.982132
0
23.571255
0
24.663788
41
None
{ "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." }
Fc1ccc(cc1C#CCCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1
BACE_42
1
null
7.853872
433.3988
5.0799
3
0
7
31
1
1
3
67.919998
91.251999
99.470001
46.867001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
3
0
0
7
1
0
2
2
5
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4608
0
4.4589
0
0
19.0278
-2.3552
0
8.1715
1.4851
4.8297
0
-0.8209
0
9.0859
0
0
0
0
0
0
6.0407
0
2.5343
0
0
0
0
0
16.0634
5.8658
0
0
0
62.912102
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4608
0
1.4863
0
0
2.7183
-2.3552
0
4.0858
0.7426
0.9659
0
-0.8209
0
9.0859
0
0
0
0
0
0
6.0407
0
2.5343
0
0
0
0
0
16.0634
5.8658
0
0
0
15.728
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
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
160
572
191
482
53
20.977865
1.797102
1.967385
0.218333
2,698
5.802151
28.752415
21
2.945142
0.218266
3,886.1509
126.11301
159.03659
71.5
11,085
22,664
35.494278
11
10,932
45,304
174.06451
113
1,893
171
60.284447
6.29786
4.330233
754
366
11.806452
1.735692
16.540255
9.3299
6.736401
4.77991
3.120728
1.931245
0.533557
0.282724
0.143328
0.074686
0.038528
0.019707
2,195.0667
119.20198
3.795643
180
0.848173
7.5
4.666667
3.298611
2.175556
1.514445
1.137914
0.778699
0.424304
0.356574
0.168658
0.227273
0.099291
0.062238
0.041048
0.028574
0.024211
0.01854
0.011166
0.011143
0.006746
0.523484
11,650
72.82399
126.11301
95.082771
0
0
19.25
6
30
0
0
108
0
0
0
7
0
0
64
0
0
0
0
0
0
0
0
0
0
0
0
0
0
66
0
0
0
0
0
0
0
0
0
2,102.2976
2,105.5754
2,098.4011
2,695.5874
2,868.3718
2.217193
2.214479
2.220102
1.802154
1.713278
16
8
1
1.734051
22.595648
14.789766
13.385446
11.172125
8.791266
6.475043
22.595648
14.789766
13.385446
11.172125
8.791266
6.275059
0.728892
0.448175
0.284797
0.174564
0.108534
0.067474
3.965184
283.4093
25.388872
11.26121
8.241395
9.222884
0.580167
0.340928
0.182801
0.104193
91.25
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
33
17
17
3
3
1
1
31
-14
0.548387
-1.647059
0.176471
479.16974
28.375778
0
0
0
0
0
0
450.79395
40.797089
53.953518
56.947674
9.751966
52.503624
10.745362
0
28.375778
17.775217
208.3195
0
58.561817
27.482035
36.484203
14.038015
25.739992
47.347267
90.487183
124.09721
36.709339
3.271739
7.98017
0
6.970751
42
(5R)-2-amino-5-[4-(difluoromethoxy)phenyl]-5-[4-fluoro-3-(5-fluoropent-1-ynyl)phenyl]-3-methylimidazol-4-one
{ "generated_text": "The molecule is a pyrazole that is hexahydropyrazole which is substituted at positions 1, 2, and 3 by methyl, 2,4-difluorophenyl, and 4-(p-cyanophenyl)-1,3-oxazol-2-yl groups, respectively (the R,R stereoisomer). It is an antifungal drug used for the treatment of invasive aspergillosis and invasive mucormycosis. It has a role as an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an orphan drug. It is a member of isoxazoles, a nitrile, a difluorobenzene, a tertiary amino compound, a triazole antifungal drug and a conazole antifungal drug." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
BACE_43
1
null
7.823909
579.73022
2.6207
4
4
13
41
3
4
4
140.8
97.417999
154.31779
73.065002
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
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0
0
0
1
1
0
0
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0
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0
0
0
0
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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
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0
0
0
0
0
0
3
0
3
0
0
13
4
0
0
2
5
0
0
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11.6272
0
8.8056
0
0
47.8783
6.5251
0
0
2.078
10.4918
0
0
0
0
5.2607
0
11.5207
0
0
0
0
0
2.9934
0
0
0
0
17.598101
68.833801
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.8609
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.8757
0
2.9352
0
0
3.6829
1.6313
0
0
1.039
2.0984
0
0
0
0
5.2607
0
5.7604
0
0
0
0
0
2.9934
0
0
0
0
17.598101
17.208401
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.8609
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
212
519.02368
244
445.76923
62
28.432585
1.842697
2.000661
0.187539
5,951
7.257317
36.454372
27
3.124431
0.202522
36,003.605
182.52948
231.63663
87.666664
25,231
38,825.152
50.899464
14
26,193
61,661.539
290.29269
196
3,866
215
59.801815
6.620204
5.388813
1,153
544
13.268292
1.995241
23.955259
14.496207
11.487831
7.923621
5.023683
2.996274
0.584275
0.329459
0.185288
0.105648
0.056446
0.030889
5,315.6665
326.05045
5.323188
648
0.988378
10
5.166667
2.534722
2.310556
2.104167
1.192744
0.821145
0.851616
0.611265
0.45658
0.227273
0.087571
0.040883
0.037878
0.030495
0.016566
0.011565
0.012342
0.008732
0.007134
0.473305
30,554
97.460014
182.52948
130.58807
0
0
22.277779
39
119
23
0
0
0
0
0
70
23
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,841.9644
4,956.2954
4,842.6914
6,247.6753
6,482.2236
1.745883
1.708427
1.745622
1.360752
1.309801
17
9
0.888889
1.424641
29.820339
20.401396
19.851904
15.147502
11.054352
7.605177
29.570339
19.507059
18.441219
13.771723
10.632757
7.230323
0.721228
0.443342
0.297439
0.191274
0.119469
0.075316
4.886571
405.27478
34.374638
17.849058
15.367968
14.964753
0.590215
0.332299
0.161066
0.091577
98.472221
1
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
41
44
21
21
4
4
1
1
38
-17
0.512195
-1.619048
0.190476
719.31244
27.554613
0
0
0
0
0
0
691.75787
59.605007
111.24863
137.97887
25.773682
10.007607
4.684363
0
0
0
370.01431
18.41943
35.876671
13.558003
33.175568
0
85.799973
45.502552
206.85997
204.1411
27.744167
0
23.571255
0
24.663788
43
cyclopropyl-[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dipeptide N-(2S)-1-[(2R)-2-amino-2-methylcyclohexyl]-L-proline. The major species at pH 7.3. It is a conjugate acid of a N-(2S)-1-[(2R)-2-amino-2-methylcyclohexyl]-L-proline." }
O1c2ncc(cc2[C@@H]([NH2+]C[C@@H](O)[C@@H](NC(=O)[C@H](OC)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C
BACE_45
1
null
7.774691
554.69757
2.6841
7
3
11
40
4
4
5
115.75
86.000999
148.8674
66.107002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
8
0
0
5
4
0
0
1
6
0
2
0
0
1
0
1
0
0
0
0
1
0
0
0
0
0
1
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24.170401
0
22.909901
0
0
20.244699
6.0882
0
0
1.5398
15.2563
0
3.6137
0
0
5.5841
0
6.2441
0
0
0
0
7.4408
0
0
0
0
0
18.5177
17.987801
34.0695
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8341
0
2.8637
0
0
4.0489
1.522
0
0
1.5398
2.5427
0
1.8069
0
0
5.5841
0
6.2441
0
0
0
0
7.4408
0
0
0
0
0
18.5177
17.987801
8.5174
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
218
517
256
508
62
28.720268
1.889764
2.050342
0.186597
5,576
7.148718
35.654621
32
2.968054
0.205068
12,906.001
178.63754
224.47942
87.5
24,141
36,575
44.849998
15
25,509
57,786
278.79999
195
3,352
170
46.583729
5.792139
2.131684
1,115
515
12.875
1.65625
24.366026
14.450341
12.84813
7.778543
5.871646
3.996709
0.609151
0.328417
0.197664
0.098463
0.057006
0.031974
4,753.2256
393.49753
5.654874
4,060
0.985251
11.5
4.666667
3.256944
2.599444
1.371667
1.404853
0.883681
0.758133
0.627191
0.49087
0.261364
0.074074
0.052531
0.042614
0.022124
0.022659
0.013389
0.012034
0.009955
0.007792
0.510744
28,373
97.276657
178.63754
120.39619
0
0
21.75
16
121
0
0
0
0
0
0
120
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,890.9463
4,894.8135
4,891.7168
6,094.7617
6,392.1021
1.39764
1.396514
1.397425
1.130462
1.07936
16
8
1
1.229512
28.492989
19.038557
18.668753
14.059331
11.382429
8.880207
28.492989
19.038557
18.668753
14.059331
10.919041
8.494124
0.712325
0.432694
0.287212
0.177966
0.110293
0.070784
4.829381
407.25964
31.425619
14.188965
13.899063
11.147425
0.596875
0.332009
0.170918
0.096898
86
0
1
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
40
44
22
26
5
1
0.2
5
51
-25
0.55
-2.272727
0.045455
736.93829
1.780932
0
0
0
0
0
0
735.15741
106.89089
38.819675
99.014641
40.177792
7.938765
10.130377
0
0
7.407086
426.55908
57.679562
17.938335
16.22077
0
0
39.497169
55.751598
302.60596
150.19856
39.58181
16.632275
16.168497
0
24.663788
45
[(2R,3S)-4-(1,3-benzodioxol-5-yl)-2-hydroxy-3-[[(2R)-2-methoxypropanoyl]amino]butyl]-[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]azanium
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eribulin." }
O1CCCCNc2cc(cc(c2)C(=O)N[C@@H](Cc2cc1ccc2)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)C)COC
BACE_46
1
null
7.769551
572.75739
5.9707
4
4
8
42
2
2
5
96.43
85.584999
153.9189
75.629997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
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
3
0
8
0
0
11
3
0
0
1
7
0
1
0
0
1
0
2
0
0
0
0
0
0
0
0
0
0
1
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
0
14.2061
0
23.5257
0
0
47.019901
5.3671
0
0
1.5102
20.163601
0
2.1785
0
0
5.6987
0
12.8985
0
0
0
0
0
0
0
0
0
0
18.666
18.798201
18.2645
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
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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
4.7354
0
2.9407
0
0
4.2745
1.789
0
0
1.5102
2.8805
0
2.1785
0
0
5.6987
0
6.4492
0
0
0
0
0
0
0
0
0
0
18.666
18.798201
9.1322
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
220
483
257
486
67
30.799709
1.96109
2.081995
0.180188
6,235
7.24158
36.947399
29
3.091241
0.197992
1,237.171
192.33328
238.40991
89.5
26,939
38,994
43.81406
13
28,505
59,176
296.90475
202
3,986
218
39.953835
6.677087
2.080632
1,216
564
13.428572
1.904762
25.196173
15.373402
12.20893
8.496155
5.894911
3.882002
0.599909
0.334204
0.190765
0.104891
0.058365
0.03318
4,798.6816
379.17783
5.267065
9,504
1.002613
9.5
4.111111
2.729167
2.230556
1.833056
1.158549
0.755173
0.786108
0.381883
0.286395
0.206522
0.067395
0.040734
0.032802
0.024441
0.015046
0.009807
0.010344
0.005786
0.005114
0.412877
32,178
102.57898
192.33328
126.64304
0
0
21.75
18
67
0
0
0
0
0
0
45
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,327.2202
5,331.9023
5,328.124
6,735.5156
7,087.0981
1.462375
1.461058
1.462129
1.160895
1.103688
17
9
0.888889
1.253779
29.528522
20.347305
18.332859
14.842845
11.85348
8.798527
29.528522
20.347305
18.332859
14.364292
11.85348
8.69436
0.70306
0.442333
0.286451
0.184158
0.117361
0.075603
4.949449
433.56827
33.365784
17.629669
13.900646
14.005423
0.577655
0.333575
0.17656
0.103414
87.083336
1
0
0
3
0
0
0
0
0
0
0
0
0
1
0
0
0
0
42
46
31
33
5
3
0.6
1.666667
63
-30
0.738095
-1.935484
0.096774
770.40295
6.230293
0
0
0
0
0
0
764.17267
85.583565
105.48208
95.336876
14.201327
12.942568
9.749552
0
0
0
447.10696
38.175629
24.717337
6.779002
0
0
63.511436
70.789757
257.49576
246.41284
21.977617
0
15.87979
0
24.663788
46
[(2R)-2-hydroxy-2-[(4S)-19-(methoxymethyl)-2-oxo-11-oxa-3,16-diazatricyclo[15.3.1.16,10]docosa-1(21),6(22),7,9,17,19-hexaen-4-yl]ethyl]-[1-(3-propan-2-ylphenyl)cyclopropyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of darifenacin. It is a conjugate acid of a darifenacin." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCc3cc(C2)ccc3)CC12CCC2
BACE_47
1
null
7.769551
491.68469
4.54
3
3
5
36
3
3
5
75.169998
71.750999
142.0414
63.613998
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
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0
0
0
0
0
0
0
0
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0
0
0
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0
0
0
0
0
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
13
0
0
7
3
0
0
1
5
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9023
0
41.813099
0
0
30.9767
5.711
0
0
2.0391
15.8424
0
1.6481
0
0
5.69
0
6.5836
0
0
0
0
0
0
0
0
0
0
18.584499
18.413099
9.9283
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9023
0
3.2164
0
0
4.4252
1.9037
0
0
2.0391
3.1685
0
1.6481
0
0
5.69
0
6.5836
0
0
0
0
0
0
0
0
0
0
18.584499
18.413099
9.9283
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
192
377
225
394
58
27.21619
2.028169
2.129751
0.191684
4,115
6.531746
32.645294
27
2.852538
0.209395
103.55192
155.52359
195.01901
76
18,173
24,811
32.598766
11
19,537
36,082
228.61111
163
2,362
148
33.251774
5.747052
1.95766
954
434
12.055555
1.558642
21.806952
14.238963
11.326025
8.073996
6.327727
4.416163
0.605749
0.355974
0.20225
0.115343
0.066608
0.039785
3,145.9902
287.90524
5.293035
10,360
1.067922
8
3.111111
2.625
2.253333
1.1875
0.953469
0.668403
0.386763
0.335941
0.244463
0.2
0.057613
0.045259
0.038192
0.018849
0.015134
0.012854
0.008595
0.007999
0.005433
0.404495
19,460
87.041725
155.52359
107.9753
0
0
18
4
26
0
0
0
0
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
0
0
0
3,657.7202
3,660.4282
3,658.1992
4,396.3711
4,586.7354
1.37174
1.370685
1.371557
1.140567
1.093328
15
8
0.875
1.222389
24.959608
17.532738
15.814652
12.703284
10.839767
8.242343
24.959608
17.532738
15.814652
12.703284
10.376379
8.242343
0.693322
0.438318
0.282405
0.181475
0.114026
0.074255
4.575141
354.39206
27.5625
13.875172
11.340072
10.623178
0.577811
0.333693
0.180011
0.105353
71.75
0
1
0
3
0
0
0
0
0
0
1
0
0
0
0
0
0
0
36
40
29
32
5
2
0.4
2.5
62
-30
0.805556
-2.068965
0.068966
671.49005
1.780932
0
0
0
0
0
0
669.70911
79.485115
71.823029
68.80648
9.751966
10.58502
5.065188
0
0
0
425.97324
28.171394
24.717337
0
0
0
62.104435
59.838543
318.67331
108.39716
28.755558
0
16.168497
0
24.663788
47
[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[(2R)-2-hydroxy-2-[(3S)-5-oxo-4-azabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-3-yl]ethyl]azanium
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eliglustat, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C#N)[C@H](O)C[NH2+]Cc1cc(OC)ccc1
BACE_48
1
null
7.744728
618.69342
4.8009
5
3
13
45
2
2
4
124.2
114.503
164.0807
76.166
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
1
0
0
0
1
0
1
0
1
0
0
0
1
0
1
0
0
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
6
0
0
11
2
0
1
2
7
2
0
0
0
1
0
1
0
1
0
0
0
1
0
1
0
0
1
2
1
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.7245
0
15.427
0
0
35.371201
1.6291
0
3.1524
1.9032
10.0165
3.3891
0
0
0
4.8308
0
5.6449
0
11.5199
0
0
0
3.7724
0
3.0222
0
0
17.572599
35.676701
7.9873
0
0
0
35.135399
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
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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
4.2415
0
2.5712
0
0
3.2156
0.8145
0
3.1524
0.9516
1.4309
1.6945
0
0
0
4.8308
0
5.6449
0
11.5199
0
0
0
3.7724
0
3.0222
0
0
17.572599
17.8384
7.9873
0
0
0
17.567699
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
667
265
617
71
31.035275
1.836735
1.993063
0.179503
7,779
7.857576
39.286755
27
3.275217
0.200157
120,697.83
207.68517
262.03476
99.5
32,397
55,628
61.949631
15
33,111
96,708
345.73334
232
5,118
277
72.342827
6.825265
2.448412
1,429
683
15.177778
2.011852
25.595072
14.822194
11.023345
7.639151
5.081111
3.180261
0.568779
0.308796
0.16702
0.089872
0.047935
0.025856
6,878.8047
385.60822
5.724623
1,044
0.926387
10
4.666667
3.888889
2.863889
1.889445
1.422222
0.941043
0.844829
0.572199
0.509752
0.208333
0.070707
0.054773
0.040336
0.026612
0.018963
0.012382
0.011116
0.007431
0.006797
0.450654
43,155
108.39544
207.68517
136.78796
0
0
25.75
66
143
0
0
98
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
6,435.3096
6,444.2749
6,433.4619
8,399.7275
8,943.1318
1.730824
1.728534
1.731118
1.341103
1.263187
20
10
1
1.436174
32.509495
21.624962
19.164412
15.734192
12.480772
8.905778
32.509495
21.624962
19.164412
15.734192
12.480772
8.668778
0.722433
0.45052
0.29037
0.185108
0.117743
0.073464
5.117284
461.23651
37.696796
18.591265
15.320601
15.574025
0.573545
0.335052
0.178183
0.100831
114.5
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
45
48
21
22
4
3
0.75
1.333333
41
-19
0.466667
-1.809524
0.142857
770.84076
36.388264
0
0
0
0
0
0
734.45245
77.625069
85.278481
97.218269
55.986153
28.797565
16.425537
4.298225
0
35.550434
369.66101
28.171394
35.318058
43.034393
18.28244
0
31.915081
83.637657
208.22612
236.67891
35.014828
0
15.87979
0
34.682064
48
[(2R,3S)-3-[[1-[butyl(methyl)carbamoyl]-5-cyanoindole-3-carbonyl]amino]-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-methoxyphenyl)methyl]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." }
Fc1ccc(cc1-c1cncnc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)(F)F)cc1
BACE_51
1
null
7.69897
445.36969
4.4307
5
0
5
32
1
1
4
93.699997
95.335999
106.5582
49.436001
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
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0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
10
0
0
0
2
6
0
2
0
1
0
0
0
0
0
0
1
2
1
0
0
0
0
0
1
1
0
0
0
4
0
0
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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
3.387
0
0
0
0
25.060101
0
0
0
1.2953
5.31
0
-5.5395
0
9.0004
0
0
0
0
0
0
5.9338
10.1761
2.4468
0
0
0
0
0
15.9524
4.9807
0
0
0
58.683102
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
0
3.387
0
0
0
0
2.506
0
0
0
0.6476
0.885
0
-2.7697
0
9.0004
0
0
0
0
0
0
5.9338
5.0881
2.4468
0
0
0
0
0
15.9524
4.9807
0
0
0
14.6708
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
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0
0
0
0
0
0
0
0
0
0
0
0
176
628
212
568
57
22.364161
1.828571
2.011499
0.211458
2,788
5.620968
29.210625
27
2.85403
0.203219
6,316.0762
136.38454
164.36977
74.5
11,888
24,744
32.609375
13
12,172
51,903
174.25
114
1,928
134
63.70459
6.595978
6.116276
718
338
10.5625
1.757813
16.468061
9.168164
6.938541
5.001433
3.391642
2.041066
0.514627
0.261948
0.130916
0.070443
0.036469
0.018725
2,146.1001
167.04413
3.550109
1,080
0.785843
9
5.111111
3.736111
2.326667
1.618611
1.257914
0.92021
0.512731
0.44689
0.152637
0.257143
0.096436
0.065546
0.040115
0.027907
0.025158
0.020005
0.011394
0.012078
0.006636
0.555782
11,554
78.788704
136.38454
97.435837
0
0
19.75
56
68
0
0
190
0
0
0
7
0
0
50
0
0
0
0
0
0
0
0
0
0
0
0
0
0
42
0
0
0
0
0
0
0
0
0
2,130.4941
2,134.1665
2,126.5347
2,849.6377
3,053.0732
1.989039
1.986379
1.99161
1.562758
1.477264
14
7
1
1.533772
23.095648
15.114846
14.97321
11.990875
9.884216
6.971671
23.095648
15.114846
14.97321
11.990875
9.884216
6.771687
0.721739
0.431853
0.282513
0.168886
0.106282
0.065112
3.995971
313.10736
24.875582
9.789689
7.908722
7.610132
0.602848
0.346137
0.189764
0.107388
95.333336
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
35
23
23
4
4
1
1
42
-19
0.71875
-1.652174
0.173913
444.77426
0
0
0
0
0
0
0
444.77426
25.618038
53.953518
97.160233
31.595757
18.911983
78.064568
0
0
17.775217
121.69493
0
40.543346
46.36557
0.447259
54.055416
25.739992
39.612499
70.946503
101.9246
49.777847
3.271739
7.98017
0
4.109308
51
(5R)-2-amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[4-(trifluoromethoxy)phenyl]imidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 4 by a pyridin-3-yl group, chloro group and an ethyl3-[(3,3,3-trifluoropropyl)sulfanyl]propanoylnitrilo group, respectively. It is an insecticide from Dow AgroSciences LLC. It has a role as an insecticide. It is an organofluorine compound, a member of pyrazoles, a member of pyridines, a tertiary carboxamide, an organic sulfide and an organofluorine compound." }
Fc1ccc(F)cc1-c1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccncc1
BACE_52
1
null
7.69897
378.37469
3.1444
3
0
3
28
1
1
4
71.580002
73.585999
100.3472
48.398998
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
11
0
0
0
2
6
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5339
0
0
0
0
30.813101
0
0
0
1.7314
6.0966
0
-0.6077
0
9.0861
0
0
0
0
0
0
6.1124
5.4462
2.6273
0
0
0
0
0
15.943
0
0
0
0
32.838799
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5339
0
0
0
0
2.8012
0
0
0
0.8657
1.0161
0
-0.6077
0
9.0861
0
0
0
0
0
0
6.1124
5.4462
2.6273
0
0
0
0
0
15.943
0
0
0
0
16.419399
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
154
462
189
452
52
20.284718
1.898305
2.063605
0.222032
1,842
4.873016
25.799316
24
2.462087
0.199134
366.53241
114.47349
136.11169
62
8,019
14,804
20.897959
11
8,292
27,865
131.57143
90
1,164
90
45.092319
6.285788
2.665095
530
246
8.785714
1.188776
14.934021
8.53222
6.485444
4.857901
3.307721
1.972696
0.533358
0.275233
0.140988
0.073605
0.038462
0.019532
1,423.4667
125.84488
3.292042
1,080
0.825699
6.5
4.666667
3.361111
2.002222
1.195
0.858095
0.592049
0.361576
0.215008
0.069993
0.209677
0.101449
0.064637
0.039259
0.022981
0.019956
0.016916
0.011664
0.008959
0.006363
0.495497
6,587
68.489037
114.47349
84.683357
0
0
15.5
24
15
0
0
72
0
0
0
0
0
0
17
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
1,431.4584
1,433.1307
1,429.6945
1,673.7885
1,751.9877
2.011589
2.00974
2.013329
1.769275
1.706367
11
6
0.833333
1.575602
19.88854
13.430395
12.459478
11.175373
9.027765
6.564576
19.88854
13.430395
12.459478
11.175373
9.027765
6.364592
0.710305
0.433239
0.270858
0.169324
0.104974
0.066298
3.695281
264.95575
21.127262
8.554279
6.192409
6.454589
0.595006
0.370473
0.207435
0.121278
73.583336
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
31
23
23
4
4
1
1
42
-19
0.821429
-1.652174
0.173913
400.46436
0
0
0
0
0
0
0
400.46436
25.618038
71.11351
76.956314
21.84379
18.911983
11.360349
0
0
35.550434
139.10994
0
40.23315
45.257252
0.447259
0
25.739992
58.728821
68.990173
118.38372
31.432074
3.271739
7.98017
0
0
52
(5S)-2-amino-5-[3-(2,5-difluorophenyl)phenyl]-3-methyl-5-pyridin-4-ylimidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrazoles that is (1R,2R)-N-(2-fluoro-4-iodophenyl)-2-methylpyrazol-3-one carrying additional cyclopropyl and 1-(dimethylamino)cyclobutyl substituents at positions 4 and 5 respectively. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of pyrazoles, a member of cyclopropanes and an olefinic compound." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)CC=1CCC=CC=1
BACE_53
1
null
7.638272
557.703
2.5806
4
3
12
41
2
2
5
100.41
89.168999
159.14349
70.068001
0
0
0
0
0
0
0
1
0
1
0
1
1
1
0
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
9
0
3
8
2
0
0
3
4
2
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.5139
0
24.3659
0
12.7274
31.076799
2.8264
0
0
6.1758
9.6032
4.8865
0
0
0
5.1546
0
6.2869
0
0
0
0
0
3.6673
0
4.0741
0
0
18.118799
35.3521
8.1312
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2569
0
2.7073
0
4.2425
3.8846
1.4132
0
0
2.0586
2.4008
2.4433
0
0
0
5.1546
0
6.2869
0
0
0
0
0
3.6673
0
4.0741
0
0
18.118799
17.6761
8.1312
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
214
507
252
514
64
30.224344
1.968
2.090032
0.181895
6,063
7.393902
36.529278
28
3.102562
0.207828
986.94678
183.64738
232.437
88
26,256
39,848
50.042831
13
27,837
63,617
295.7561
202
3,844
241
41.642235
6.788382
2.084048
1,212
558
13.609756
2.077335
24.01325
14.678283
10.902056
8.119544
5.368311
3.614421
0.585689
0.326184
0.17584
0.097826
0.053683
0.029386
5,255.8159
424.97116
5.834009
5,220
0.978552
7.5
4.444445
2.506944
2.217778
1.642222
1.152698
0.605938
0.600151
0.509691
0.311507
0.166667
0.071685
0.039171
0.035203
0.024511
0.016706
0.009773
0.010003
0.00809
0.004945
0.381808
32,074
99.193001
183.64738
124.63438
0
0
21.5
36
108
0
0
0
0
0
0
57
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,063.5952
5,069.1333
5,064.5186
6,477.4258
6,850.1802
1.449411
1.447822
1.449153
1.140993
1.080115
17
9
0.888889
1.213578
28.769009
19.96106
17.468664
15.11359
11.55227
8.830483
28.769009
19.96106
17.468664
15.11359
11.55227
8.14165
0.701683
0.443579
0.281753
0.182091
0.115523
0.07205
4.970377
415.75659
32.395061
15.827263
14.101563
12.505492
0.574332
0.34427
0.18594
0.10536
89.166664
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
41
45
26
28
5
3
0.6
1.666667
53
-25
0.634146
-1.923077
0.115385
725.05042
1.780932
0
0
0
0
0
0
723.26947
80.259583
102.75294
105.19844
23.617411
6.659215
9.749552
4.298225
0
0
392.51505
27.87048
35.876671
7.226261
0
0
28.692131
79.025337
280.29895
193.88235
23.654478
0
23.859961
0
24.663788
53
None
{ "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." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)C
BACE_54
1
null
7.638272
389.3313
2.346
5
1
4
28
1
1
3
113.39
85.168999
91.342796
41.542999
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
6
0
0
1
2
5
0
2
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.0775
0
0.1507
0
0
14.2741
0
0
2.4827
0.5641
3.2449
0
-4.1852
0
8.3796
0
0
4.0204
0
9.8057
0
5.2048
4.9498
0
0
0
0
0
0
14.4324
6.3609
0
0
0
52.2201
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
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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
3.0775
0
0.1507
0
0
2.379
0
0
2.4827
0.282
0.649
0
-2.0926
0
8.3796
0
0
4.0204
0
9.8057
0
5.2048
4.9498
0
0
0
0
0
0
14.4324
6.3609
0
0
0
17.4067
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
150
538
179
477
50
18.780642
1.768421
1.955679
0.230752
2,088
5.523809
26.493401
22
2.879706
0.232202
3,133.4402
109.15054
139.5795
65
8,791
18,001
23.857143
11
8,852
36,658
149.14285
108
1,152
130
62.479355
6.444767
4.783707
650
310
11.071428
1.647959
14.540589
7.996117
6.208046
4.321248
2.662337
1.424677
0.519307
0.266537
0.137957
0.073241
0.036977
0.018502
1,677
100.49665
4.509882
216
0.799612
8.5
5.333334
2.875
2.448889
1.159722
0.68898
0.526042
0.369866
0.214375
0.185695
0.283333
0.118519
0.0575
0.055657
0.028286
0.020264
0.018139
0.013699
0.008245
0.009285
0.603642
8,748
65.238152
109.15054
84.690132
0
0
17.5
72
63
0
0
107
0
0
0
9
0
0
35
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
1,630.494
1,633.6633
1,627.9657
2,175.3203
2,339.2549
2.071504
2.067908
2.073926
1.58167
1.479645
14
7
1
1.623318
20.526733
13.158834
12.814217
10.682107
8.043243
5.66658
20.526733
13.158834
12.814217
10.682107
8.043243
5.66658
0.733098
0.438628
0.28476
0.181053
0.111712
0.073592
3.72865
245.61736
22.507435
8.902972
6.668463
7.156538
0.603656
0.361447
0.176708
0.099771
85.166664
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
30
18
18
3
3
1
1
33
-15
0.642857
-1.666667
0.166667
406.00595
0
0
0
0
0
0
0
406.00595
36.517349
37.363598
93.388649
19.400335
32.102867
10.364537
40.736389
0
17.775217
118.35703
9.751966
30.791382
79.482048
18.28244
0
0
53.205711
51.12484
87.955177
64.77182
-5.536391
9.75903
7.691464
-1.273525
54
N-[3-[(4R)-2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-trifluoromethylphenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of (trifluoromethyl)benzenes." }
Clc1cc(ccc1)-c1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1
BACE_55
1
null
7.619789
369.8447
3.412
3
0
1
26
1
1
4
67.919998
59.279999
100.6789
46.083
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
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1
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0
0
0
0
1
1
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0
0
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7
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0
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2
5
0
2
0
1
0
0
0
0
0
0
1
0
1
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0
0
0
0
1
1
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0
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0
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0
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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
12.6713
0
2.1598
0
0
23.6206
0
0
0
2.4683
9.5668
0
0.9044
0
9.3972
0
0
0
0
0
0
6.6307
0
2.9488
0
0
0
0
0
16.492901
8.8421
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.5541
0
0
0
0
0
0
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
0
0
0
0
4.2238
0
2.1598
0
0
3.3744
0
0
0
1.2341
1.9134
0
0.4522
0
9.3972
0
0
0
0
0
0
6.6307
0
2.9488
0
0
0
0
0
16.492901
8.8421
0
0
0
0
0
0
0
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7.5541
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
150
345.60495
184
383.11111
49
18.492958
1.835294
2.036571
0.23254
1,489
4.581539
24.12837
26
2.420278
0.202902
911.41211
104.20873
122.75436
55.833332
6,522
10,064.889
19.27219
12
6,712
15,621.556
114.53846
79
924
84
28.672173
6.09966
2.30109
460
213
8.192308
1.207101
14.914797
8.448178
7.454263
4.958389
3.725296
2.374869
0.573646
0.291317
0.162049
0.078705
0.042819
0.022195
1,040.5571
98.696114
2.648183
1,050
0.873949
8.5
4.444445
3.548611
2.445
1.545833
0.718458
0.567744
0.316972
0.249383
0.049383
0.293103
0.096618
0.072421
0.052021
0.034352
0.020527
0.021836
0.013207
0.015586
0.006173
0.619673
5,093
63.962914
104.20873
79.10685
0
0
13.166667
6
24
0
0
0
27
0
0
5
0
0
0
17
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,164.3771
1,175.9684
1,164.1803
1,429.3298
1,483.6388
2.028634
2.014323
2.028807
1.676385
1.618865
10
5
1
1.592437
19.189871
12.505456
12.987288
10.595786
9.046676
6.818121
18.689871
12.216782
12.57904
10.333597
8.79324
6.40406
0.718841
0.421268
0.273457
0.164025
0.101072
0.062785
3.498941
244.37987
19.758524
7.054617
5.735649
5.361108
0.614973
0.361298
0.20041
0.120728
59.277779
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
20
22
4
2
0.5
2
42
-20
0.769231
-2
0.1
411.18427
0
0
0
0
0
0
0
411.18427
50.678848
49.363106
45.990231
9.751966
16.265728
6.982158
0
0
0
232.15224
9.751966
30.791382
9.706819
0.447259
0
52.647068
58.844093
141.86218
75.524834
20.071724
3.556777
7.98017
0
0
55
(4R)-2'-amino-6-(3-chlorophenyl)-2,2,3'-trimethylspiro[3H-chromene-4,5'-imidazole]-4'-one
{ "generated_text": "The molecule is an azaspiro compound that is 8-azaspiro[4.5]decane-7,9-dione substituted at the nitrogen atom by a 4-(dimethylamino)butyl group which in turn is substituted by a pyrimidin-2-yl group at the N(4) position. It has a role as an anxiolytic drug, a sedative, a serotonergic agonist and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is an azaspiro compound, a member of pyrimidines, a N-alkylpyrrolidine, a member of cyclopropanes and an organic heterotricyclic compound. It is a conjugate base of a spirapril(1+)." }
S1(=O)(=O)N(c2cc(cc3N(CCN(CC1)c23)CC)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C
BACE_56
1
null
7.585027
608.77142
1.8274
4
3
11
43
2
3
5
127.41
97.918999
168.25391
76.028
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
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0
0
0
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0
0
0
0
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0
0
0
0
0
0
0
3
0
8
0
0
11
2
0
0
1
7
0
0
0
0
1
0
1
0
0
0
0
0
3
0
0
0
0
1
3
1
0
0
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0
0
0
0
0
0
0
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0
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0
0
1
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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
12.7168
0
20.684
0
0
42.8064
2.5558
0
0
1.3075
17.346701
0
0
0
0
5.0931
0
6.1939
0
0
0
0
0
12.3123
0
0
0
0
18.047899
53.8312
8.1176
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6867
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
4.2389
0
2.5855
0
0
3.8915
1.2779
0
0
1.3075
2.4781
0
0
0
0
5.0931
0
6.1939
0
0
0
0
0
4.1041
0
0
0
0
18.047899
17.943701
8.1176
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.6867
0
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
228
549.02368
270
485.92307
77
30.917492
1.904059
2.052403
0.179845
6,732
7.45515
37.773232
31
3.089139
0.200167
11,516.861
200.52809
246.24411
92.166664
28,972
44,142.078
51.369389
15
30,542
70,640.922
313.11627
217
4,133
260
54.751785
6.88068
5.335178
1,279
592
13.767442
2.120065
25.368711
15.407186
11.906284
9.020857
6.2919
4.133689
0.58997
0.327812
0.177706
0.101358
0.054712
0.030395
5,633.0479
435.20251
5.833643
8,316
0.983437
9.5
5.333334
3.1875
3.287222
2.138889
1.413152
0.717935
0.647258
0.595
0.420877
0.202128
0.079602
0.041396
0.04503
0.0293
0.019904
0.010878
0.010611
0.008881
0.0061
0.447729
36,037
107.21589
200.52809
138.3092
0
0
23.027779
58
172
25
0
0
0
0
0
92
32
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,504.7412
5,618.7441
5,505.7061
7,275.5693
7,604.2896
1.525004
1.49539
1.524742
1.163738
1.113232
17
9
0.888889
1.251807
30.811903
21.516155
20.233091
17.258558
13.531275
10.247932
30.561903
20.69504
18.886129
16.140852
12.759398
9.444426
0.710742
0.44032
0.281883
0.181358
0.110951
0.069444
4.965961
454.23709
34.8241
16.064884
11.606347
13.010351
0.585022
0.348006
0.180453
0.104922
97.472221
0
0
0
4
1
0
0
0
0
0
0
0
0
0
0
0
0
0
43
47
26
29
5
2
0.4
2.5
56
-27
0.604651
-2.076923
0.076923
756.20178
1.780932
0
0
0
0
0
0
754.42084
90.475082
111.24863
102.3132
9.751966
9.059974
19.118279
0
0
0
414.23465
28.171394
19.348251
6.779002
33.175568
0
70.365707
41.130569
269.34143
223.46165
23.654478
0.230159
15.87979
0
24.663788
56
[(2R,3S)-3-[(4-ethyl-10-methyl-11,11-dioxo-11lambda6-thia-1,4,10-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-7-carbonyl)amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the secondary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
O=C1N(Cc2ccc(cc2)CN2C[C@@H](NC2=O)CCC)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N
BACE_57
1
null
7.568636
535.76379
7.6174
3
2
11
39
2
2
5
88.529999
78.584
156.1284
64.821999
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
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0
0
0
0
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0
0
0
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
0
0
0
0
0
0
1
0
18
0
0
4
3
0
0
3
2
0
1
0
0
0
1
2
0
0
0
0
0
2
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9089
0
61.7976
0
0
17.123301
7.9644
0
0
5.6852
5.7943
0
1.3679
0
0
0
13
12.5239
0
0
0
0
0
8.0471
0
0
0
0
0
36.736698
0
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
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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
4.9089
0
3.4332
0
0
4.2808
2.6548
0
0
1.8951
2.8972
0
1.3679
0
0
0
13
6.262
0
0
0
0
0
4.0236
0
0
0
0
0
18.368401
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
402
242
418
60
29.00795
1.991489
2.103902
0.18567
5,635
7.604589
35.521809
28
3.34313
0.230004
421.59933
169.1118
220.05946
82.5
24,491
32,745
54.896778
12
26,051
45,817
288.97437
203
3,353
251
36.21254
7.077323
1.866446
1,315
605
15.51282
2.370809
23.980297
15.775101
12.82999
9.777938
7.246003
4.505156
0.614879
0.366863
0.213833
0.123771
0.075479
0.039175
4,495
381.2106
5.6981
5,400
1.100588
8.5
4
3.402778
2.259445
1.598333
1.09424
0.654549
0.38148
0.255
0.246814
0.197674
0.066667
0.056713
0.040347
0.024974
0.016834
0.011483
0.00748
0.005543
0.00574
0.427716
31,865
93.271049
169.1118
117.06565
0
0
19.75
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
5,022.3569
5,026.1938
5,022.9473
5,916.0313
6,159.5913
1.286132
1.285099
1.285974
1.08651
1.042774
20
10
1
1.14257
27.244066
18.953459
16.968805
14.313497
11.302731
8.200278
27.244066
18.953459
16.968805
14.313497
11.302731
7.697545
0.698566
0.440778
0.282813
0.181184
0.117737
0.07331
4.921626
384.3812
30.457544
14.450556
13.68
11.285345
0.576211
0.336663
0.185262
0.108163
78.583336
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
43
28
28
5
5
1
1
51
-23
0.717949
-1.642857
0.178571
754.84052
0
0
0
0
0
0
0
754.84052
100.87746
35.562599
73.964432
0.704958
21.073372
0
0
0
0
522.65765
0
51.657536
14.262961
0.447259
0
93.568695
20.275957
479.63159
37.512234
20.071724
19.414068
7.98017
10.018279
0
57
(5R)-2-amino-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-3-[[4-[[(4S)-2-oxo-4-propylimidazolidin-1-yl]methyl]phenyl]methyl]imidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrrolopyrimidines that is pyrrolo[2,3-d]pyrimidine which is substituted at positions 2 and 4 by o-(tetrahydrofuran-2-yl)phenyl and (1,2,3-triazol-1-yl)methyl groups, respectively. It is a member of tetrahydropyrrolopyrimidines, a tertiary amino compound, a carbohydrazide and a member of pyrrolidines." }
O1Cc2cc(cc(c2)C(=O)N[C@H](CCc2cc(C[C@]([NH3+])(C)C1=O)ccc2)c1ccccc1)-c1ccccc1C#N
BACE_58
1
null
7.568636
530.63623
4.7385
4
2
3
40
2
2
5
106.83
90.752998
153.9324
73.960999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
1
0
0
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
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4.5546
0
9.7457
0
0
59.861099
1.4791
0
3.3111
2.2938
18.0875
0
0.6642
8.3268
0
0
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5.8808
0
11.6749
0
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35.4748
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4.5546
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0
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3.7413
1.4791
0
3.3111
1.1469
2.2609
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0.6642
8.3268
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5.8808
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17.7374
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212
515
248
527
68
29.413414
1.959184
2.086181
0.184386
4,949
6.344872
34.870167
29
2.623047
0.179146
913.27979
187.20915
219.94035
84.5
21,534
34,260
34.072498
13
22,860
57,258
247.45
187
2,418
144
41.920311
6.742606
2.228682
982
453
11.325
1.375
22.522448
13.419472
10.684925
7.290875
5.195296
3.022226
0.563061
0.304988
0.172338
0.091136
0.051439
0.027727
3,350.4546
277.36862
2.838822
19,008
0.914964
9
4.666667
2.625
2.328889
1.930556
1.143673
1.071181
0.824641
0.57375
0.313948
0.204545
0.075269
0.038603
0.033752
0.025072
0.013779
0.012312
0.010057
0.008437
0.005606
0.421827
22,000
101.04852
187.20915
118.98774
0
0
20.25
28
57
0
0
0
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16
0
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4,065.0476
4,066.9502
4,065.5332
4,841.5142
5,019.3169
1.653595
1.652784
1.65339
1.382756
1.333035
14
8
0.75
1.365028
28.114309
19.318832
17.728197
14.76506
11.89045
8.186256
28.114309
19.318832
17.728197
14.76506
11.89045
8.186256
0.702858
0.439064
0.285939
0.184563
0.117727
0.075103
4.628386
423.74106
31.425619
14.650364
11.554499
11.509919
0.584077
0.341833
0.178482
0.099083
90.75
0
0
0
4
0
0
0
0
0
0
0
0
0
1
0
0
0
0
40
44
34
40
5
-1
-0.2
-5
81
-41
0.85
-2.411765
-0.029412
641.98871
19.065088
0
0
0
0
0
0
622.92365
43.796356
123.16357
116.40801
21.755644
33.181335
0
0
0
0
303.68381
16.813375
35.876671
6.779002
18.28244
0
102.95997
57.431351
115.76454
230.53375
10.035862
-5.536391
7.691464
0
45.356674
58
[(5R,14R)-19-(2-cyanophenyl)-5-methyl-4,16-dioxo-14-phenyl-3-oxa-15-azatricyclo[15.3.1.17,11]docosa-1(20),7,9,11(22),17(21),18-hexaen-5-yl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the primary amino function of alogliptin. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an alogliptin." }
O=C1N[C@@H](C[C@@H](CCCCCCCCC(=O)N(C)[C@H]1C)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C
BACE_60
1
null
7.568636
488.72559
3.9483
3
3
6
35
4
4
2
86.25
74.333
141.2681
60.377998
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
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1
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0
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0
1
1
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0
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0
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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
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0
0
0
0
0
0
5
0
11
0
0
4
5
0
0
2
2
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
2
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0
0
0
0
0
0
25.349199
0
38.9571
0
0
17.812599
10.4994
0
0
4.0543
6.6982
0
0
0
0
5.5464
0
6.89
0
0
0
0
0
4.2851
0
0
0
0
18.8619
37.937901
0
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5.0698
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3.5416
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4.4531
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2.0272
3.3491
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5.5464
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6.89
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4.2851
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18.8619
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166
341
185
322
52
22.769625
1.764706
1.916615
0.209567
4,114
6.914286
32.372528
16
3.119606
0.229675
14,639.618
141.28717
190.48897
74.5
16,735
23,026
36.264488
10
16,622
31,024
235.08571
162
2,558
171
37.300941
6.054545
1.98447
939
463
13.228572
2.006531
22.762602
13.83219
10.992154
7.545672
4.875459
3.209444
0.65036
0.384228
0.233876
0.137194
0.081258
0.051765
3,320.2917
81.243927
5.527512
96
1.152683
7
4
2.375
1.782222
1.270833
0.958367
0.659722
0.567901
0.31375
0.190083
0.194444
0.085106
0.045673
0.034274
0.023534
0.017748
0.011574
0.011135
0.007844
0.00594
0.431332
20,732
78.035553
141.28717
103.369
0
0
19.25
14
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0
0
0
0
0
0
18
0
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0
0
0
0
0
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
3,729.8572
3,733.3215
3,730.4067
4,565.9248
4,790.8271
2.137208
2.135133
2.136882
1.740796
1.659039
17
9
0.888889
1.944019
25.794317
16.684448
14.653043
11.453279
8.017704
5.528893
25.794317
16.684448
14.653043
11.453279
8.017704
5.528893
0.736981
0.463457
0.311767
0.208241
0.133628
0.089176
4.3618
300.77502
31.219135
16.761431
12.87574
14.950782
0.571973
0.323039
0.151631
0.079119
74.333336
0
0
0
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
35
36
22
22
2
2
1
1
42
-20
0.628571
-1.818182
0.090909
768.24646
1.780932
0
0
0
0
0
0
766.46552
114.0093
50.958488
94.724991
0
5.29251
0
0
0
0
503.26117
18.41943
42.655674
0.704958
0
0
83.353333
39.649395
401.88348
109.11325
23.654478
0
24.148668
0
24.663788
60
[(2R)-2-hydroxy-2-[(2S,5S,7R)-1,2,7-trimethyl-3,16-dioxo-1,4-diazacyclohexadec-5-yl]ethyl]-[(3-propan-2-ylphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the tertiary amino function of nelfinavir. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a nelfinavir." }
O=C1N(C)C(=N[C@]1(c1cc(nc(c1)CC)CC)c1cc(ccc1)-c1cncnc1)N
BACE_62
1
null
7.522879
400.47629
2.8537
5
0
5
30
1
1
4
97.360001
66.585999
115.4583
53.415001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
3
0
2
0
0
9
0
0
0
2
6
0
1
0
1
0
0
0
0
0
0
1
3
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
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0
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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
12.834
0
5.065
0
0
30.4282
0
0
0
2.3788
13.1317
0
-0.2435
0
9.5923
0
0
0
0
0
0
6.7291
18.014099
2.9624
0
0
0
0
0
17.0173
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0
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0
0
0
4.278
0
2.5325
0
0
3.3809
0
0
0
1.1894
2.1886
0
-0.2435
0
9.5923
0
0
0
0
0
0
6.7291
6.0047
2.9624
0
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0
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17.0173
0
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0
0
0
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0
0
0
162
406
198
443
55
21.671013
1.904762
2.059302
0.214813
2,209
5.078161
27.345858
24
2.64388
0.192891
692.50128
126.2074
149.13086
64
9,506
15,379
25.302221
11
9,766
25,075
147.26666
95
1,568
120
28.812737
6.571883
2.498749
600
281
9.366667
1.324444
17.332033
9.989187
7.298142
5.487995
3.676875
2.41432
0.577734
0.302703
0.152045
0.079536
0.040854
0.02215
1,728.7
143.11107
3.162107
1,080
0.908108
7
4.222222
3.361111
2.002222
1.625556
1.19288
0.691043
0.321759
0.202816
0.074278
0.212121
0.087963
0.061111
0.036404
0.027552
0.021301
0.014397
0.009193
0.008818
0.005306
0.478861
8,145
73.850533
126.2074
90.214584
0
0
15.5
94
31
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
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0
0
0
0
0
0
0
0
0
0
1,748.0178
1,748.8905
1,748.155
1,956.3549
2,012.6205
2.026073
2.025124
2.025925
1.828577
1.78289
12
6
1
1.60832
21.302753
14.489568
12.915849
11.818025
9.469564
6.909727
21.302753
14.489568
12.915849
11.818025
9.469564
6.709743
0.710092
0.439078
0.26908
0.171276
0.105217
0.064517
3.835604
290.65274
23.168043
9.868055
6.997686
7.620785
0.583553
0.367907
0.204492
0.121107
66.583336
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30
33
23
23
4
4
1
1
42
-19
0.766667
-1.652174
0.173913
486.92743
0
0
0
0
0
0
0
486.92743
54.558132
45.37352
106.60201
21.84379
18.911983
13.263793
9.976306
0
0
216.39789
0
40.23315
28.590353
0.447259
0
46.35144
41.317478
188.54089
86.097252
44.097675
3.271739
7.98017
0
0
62
(5S)-2-amino-5-(2,6-diethylpyridin-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-diamine in which the amino groups at positions 1 and 2 are substituted by a pyridin-4-yl group and a p-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]phenyl group, respectively. It is a potent, selective dopamine D2 and D3 receptors (IC50 values are 320 nM, 13 nM, and 44 nM, respectively). The enantiomer of berbamoyloyl-AMP. It has a role as a dopamine agonist, an antidepressant and an antihypertensive agent. It is a pyrazolidine, a member of pyrazoles, a primary amino compound and a member of pyridines." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C(CCCC(C)C)(C)C)Cc1ccccc1
BACE_63
1
null
7.481486
537.75647
3.6475
3
4
15
39
2
2
3
98.279999
83.750999
158.05479
69.148003
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
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0
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0
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0
0
0
5
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9
0
0
8
3
0
0
2
4
0
1
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
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0
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0
0
0
0
0
0
0
0
0
0
0
26.961201
0
27.839199
0
0
32.178699
6.0694
0
0
3.0332
10.2372
0
2.3764
0
0
5.9616
0
12.6404
0
0
0
0
0
3.729
0
0
0
0
18.8011
35.558899
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.3922
0
3.0932
0
0
4.0223
2.0231
0
0
1.5166
2.5593
0
2.3764
0
0
5.9616
0
6.3202
0
0
0
0
0
3.729
0
0
0
0
18.8011
17.7794
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
194
415
219
414
55
26.235361
1.80695
1.959524
0.195234
5,408
7.298245
35.189976
22
3.092433
0.215511
28,001.846
166.60919
218.52815
83
22,243
31,537
48.239315
12
22,352
43,902
277.33334
186
3,562
227
39.918079
6.597521
2.060084
1,083
524
13.435898
2.059172
24.503088
14.642321
11.99933
7.539865
4.884255
3.190078
0.628284
0.35713
0.214274
0.11424
0.063432
0.035445
4,944.3999
214.77731
5.764557
180
1.071389
9.5
4.222222
2.375
2.134445
1.742778
1.023628
0.775227
0.6581
0.4625
0.342212
0.231707
0.075397
0.043182
0.038115
0.027663
0.015278
0.01292
0.011154
0.007839
0.006222
0.463256
28,206
89.931572
166.60919
115.00578
0
0
21
36
66
0
0
0
0
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
0
0
0
4,712.4287
4,717.3838
4,713.2041
5,889.854
6,208.3828
1.874486
1.872471
1.874173
1.497376
1.420343
17
9
0.888889
1.628965
28.415638
18.57452
17.13306
12.664233
9.444837
6.970453
28.415638
18.57452
17.13306
12.664233
9.444837
6.58437
0.728606
0.453037
0.305948
0.191882
0.12266
0.077463
4.713225
364.4646
33.501488
16.588648
16.280331
14.249856
0.575794
0.311283
0.157771
0.09107
83.75
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
41
17
17
3
3
1
1
31
-14
0.435897
-1.647059
0.176471
792.44092
1.780932
0
0
0
0
0
0
790.65997
106.22495
80.027122
111.25114
0
5.003803
9.368727
0
0
0
480.56516
18.41943
42.655674
7.226261
0
0
78.266518
67.115112
389.00192
113.71822
27.514008
0
23.859961
0
24.663788
63
2,6-dimethylheptan-2-yl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the non-acylated nitrogen of LY-310762. It is a conjugate acid of a LY-310762." }
O1c2c(cc(cc2)CC)[C@@H]([NH2+]C[C@@H](O)[C@H]2NC(=O)CCCCCCCc3cc(C2)ccc3)CC12CCC2
BACE_64
1
null
7.443698
505.7113
4.9962
3
3
5
37
3
3
5
75.169998
73.250999
146.6424
65.448997
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
14
0
0
7
3
0
0
1
5
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.9164
0
45.98
0
0
31.2264
5.7805
0
0
2.0828
15.9773
0
1.6579
0
0
5.722
0
6.661
0
0
0
0
0
0
0
0
0
0
18.728701
18.621
9.9645
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
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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
4.9164
0
3.2843
0
0
4.4609
1.9268
0
0
2.0828
3.1955
0
1.6579
0
0
5.722
0
6.661
0
0
0
0
0
0
0
0
0
0
18.728701
18.621
9.9645
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
196
381
229
398
59
27.909338
2.027397
2.126136
0.189289
4,458
6.693694
33.422039
27
2.969079
0.208725
108.65082
161.02879
202.37589
78
19,628
26,555
34.622353
11
21,067
38,190
240.97298
171
2,589
156
33.604443
5.814953
1.959717
1,025
467
12.621622
1.726808
22.514057
14.738963
11.679579
8.323996
6.504504
4.541163
0.608488
0.359487
0.204905
0.117239
0.067755
0.040546
3,389.957
302.26303
5.339959
11,200
1.078461
8
3.111111
2.625
2.253333
1.1875
0.953469
0.730903
0.398337
0.3525
0.252015
0.195122
0.056566
0.044492
0.037556
0.018555
0.014898
0.012388
0.007967
0.008011
0.005479
0.395554
21,553
89.361259
161.02879
110.9753
0
0
18.5
4
26
0
0
0
0
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
0
0
0
3,974.8333
3,977.6438
3,975.3286
4,738.6074
4,935.6885
1.364118
1.363109
1.363943
1.142585
1.096885
16
8
1
1.218658
25.666716
18.032738
16.168205
12.953284
11.016544
8.367343
25.666716
18.032738
16.168205
12.953284
10.553156
8.367343
0.693695
0.439823
0.283653
0.182441
0.114708
0.074708
4.658523
365.83777
28.525877
14.578512
11.955185
11.239591
0.575708
0.331432
0.178525
0.104234
73.25
0
1
0
3
0
0
0
0
0
0
0
1
0
0
0
0
0
0
37
41
30
33
5
2
0.4
2.5
64
-31
0.810811
-2.066667
0.066667
697.85431
1.780932
0
0
0
0
0
0
696.07336
83.934471
71.823029
68.80648
9.751966
10.58502
5.065188
0
0
0
447.88812
28.171394
24.717337
0
0
0
66.553795
59.838543
340.5882
108.39716
28.755558
0
16.168497
0
24.663788
64
[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]-[(2R)-2-hydroxy-2-[(3S)-5-oxo-4-azabicyclo[11.3.1]heptadeca-1(16),13(17),14-trien-3-yl]ethyl]azanium
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of eliglustat, obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1
BACE_67
1
null
7.39794
569.6377
3.0979
3
4
13
41
2
2
4
98.279999
106.752
151.9615
68.954002
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
1
0
7
0
0
12
2
0
0
2
6
0
1
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
2
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.5429
0
16.797001
0
0
42.052101
2.1669
0
0
2.5504
11.7589
0
-3.8524
0
0
4.679
0
11.9145
0
0
0
0
0
3.5347
0
0
0
0
17.5881
34.467701
0
0
0
0
47.464298
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
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.5429
0
2.3996
0
0
3.5043
1.0834
0
0
1.2752
1.9598
0
-3.8524
0
0
4.679
0
5.9572
0
0
0
0
0
3.5347
0
0
0
0
17.5881
17.233801
0
0
0
0
15.8214
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
210
609
241
546
61
28.720268
1.870722
2.014748
0.186597
6,276
7.653658
36.722366
26
3.102562
0.215492
10,629.041
179.7478
233.88165
91.5
26,520
46,365
51.613327
13
27,467
82,822
306.14633
206
4,106
209
66.887024
6.511424
5.67414
1,184
560
13.658537
2.122546
22.954819
13.837259
10.211485
7.067854
4.671874
2.976705
0.559874
0.314483
0.167401
0.094238
0.052493
0.029767
5,580.3335
342.28448
6.294946
1,080
0.943449
9.5
4.444445
2.625
2.214444
1.631667
1.084036
0.591199
0.608718
0.485
0.284565
0.215909
0.07286
0.043033
0.036907
0.025495
0.016938
0.009535
0.010495
0.007951
0.004665
0.439123
34,362
96.667557
179.7478
123.68816
0
0
23.75
36
66
0
0
138
0
0
0
22
0
0
114
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
5,285.3335
5,293.2451
5,282.063
6,808.3262
7,249.6685
1.589011
1.586841
1.5896
1.246678
1.174985
17
9
0.888889
1.344925
29.407202
19.63438
18.17058
14.032143
10.780818
7.718278
29.407202
19.63438
18.17058
14.032143
10.780818
7.332195
0.717249
0.446236
0.297878
0.187095
0.121133
0.077181
4.930238
399.01132
33.711288
16.225069
15.399996
13.340682
0.580023
0.326469
0.169669
0.096341
106.75
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
41
44
23
23
4
4
1
1
42
-19
0.560976
-1.652174
0.173913
702.58099
1.780932
0
0
0
0
0
0
700.80005
59.237293
119.59846
111.25114
0
64.35173
9.368727
0
0
0
338.77362
18.41943
42.655674
7.226261
54.055416
0
78.945702
52.041302
179.00742
186.57935
33.690342
0
23.859961
0
26.100143
67
[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of equimolar amounts of cyclohexyl-L-proline and fenticonazole nitrate, obtained by protonation of the secondary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cyclohexyl-L-proline nitrate." }
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1
BACE_68
1
null
7.39794
386.44641
3.2032
4
0
4
29
1
1
4
80.809998
65.085999
111.4188
52.888
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
0
0
0
0
0
0
0
0
0
0
0
3
0
0
0
0
11
0
0
0
2
6
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
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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
11.5851
0
0
0
0
37.761398
0
0
0
2.2544
12.6636
0
-0.2964
0
9.4516
0
0
0
0
0
0
6.5665
5.7629
2.8903
0
0
0
0
0
16.6803
7.8823
0
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
3.8617
0
0
0
0
3.4329
0
0
0
1.1272
2.1106
0
-0.2964
0
9.4516
0
0
0
0
0
0
6.5665
5.7629
2.8903
0
0
0
0
0
16.6803
7.8823
0
0
0
0
0
0
0
0
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
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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
158
402
194
430
54
20.977865
1.901639
2.061378
0.218333
2,052
5.054187
26.690245
24
2.667437
0.200024
684.94012
119.77793
142.97787
62
8,881
14,574
24.606421
11
9,159
24,308
141.51724
92
1,436
116
26.54434
6.439898
2.491981
608
283
9.75862
1.353151
16.58634
9.266628
7.051487
5.327886
3.644916
2.152285
0.571943
0.289582
0.150032
0.078351
0.041896
0.021101
1,571.3334
134.35522
3.146146
1,080
0.868746
6.5
4.888889
3.236111
1.864444
1.5075
1.104581
0.651963
0.361072
0.197191
0.103051
0.203125
0.104019
0.059928
0.035855
0.02899
0.023012
0.015523
0.01062
0.008574
0.008588
0.489645
7,621
70.933144
119.77793
87.294685
0
0
15
30
49
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
0
1,596.5714
1,597.3956
1,596.7422
1,864.5504
1,929.8733
2.007295
2.006347
2.007108
1.759347
1.708618
13
7
0.857143
1.573215
20.595648
13.968399
12.618859
11.632292
9.35275
6.387557
20.595648
13.968399
12.618859
11.632292
9.35275
6.187573
0.710195
0.436512
0.268486
0.171063
0.107503
0.063789
3.788489
276.46378
22.203125
9.24038
6.491084
7.074666
0.590047
0.37388
0.203806
0.112275
65.083336
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
32
23
23
4
4
1
1
42
-19
0.793103
-1.652174
0.173913
459.47595
0
0
0
0
0
0
0
459.47595
48.332359
71.11351
76.956314
31.595757
21.558237
5.065188
0
0
0
204.85458
9.751966
40.23315
9.706819
0.447259
0
51.479984
45.655769
114.55614
156.32124
20.071724
3.271739
7.98017
0
0
68
(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-one
{ "generated_text": "The molecule is a pyrazole substituted at position 1 by a 4-(1-cyclopropyl-2-hydroxypropyl)phenyl group and at position 3 by a pyrrolidin-1-yl group. It is an inhibitor of phosphatidylinositol 3-kinase. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of pyrrolidines and a member of cyclopropanes." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@@H](C(F)(F)F)[C@@H]1F)N)C
BACE_69
1
null
7.39794
439.33881
3.3198
5
1
5
31
3
3
3
113.39
102.335
96.065498
43.195999
0
0
0
0
0
0
0
1
0
0
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
6
2
0
1
2
5
0
2
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.0287
0
0
0
0
13.8812
-3.9008
0
2.4508
-0.0201
2.8502
0
-6.0335
0
8.2256
0
0
3.9615
0
9.8179
0
5.2393
4.916
0
0
0
0
0
0
14.4947
5.9108
0
0
0
81.6231
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.0287
0
0
0
0
2.3135
-1.9504
0
2.4508
-0.0101
0.57
0
-3.0168
0
8.2256
0
0
3.9615
0
9.8179
0
5.2393
4.916
0
0
0
0
0
0
14.4947
5.9108
0
0
0
16.3246
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
166
650
197
541
55
20.284718
1.722222
1.923883
0.222032
2,734
5.87957
28.806864
24
2.945659
0.222807
43,373.656
126.82362
159.70694
74
11,370
24,700
29.3923
13
11,375
52,981
176.3871
124
1,624
160
80.886749
6.864327
6.370241
762
367
11.83871
1.735692
15.744112
8.657475
6.772059
4.610312
3.023373
1.663815
0.507875
0.262348
0.135441
0.072036
0.03687
0.018695
2,213.6667
120.21204
4.702194
216
0.787043
10
5.333334
3.375
2.906667
1.5
0.915918
0.638889
0.431091
0.294375
0.268238
0.30303
0.106667
0.061364
0.053827
0.029412
0.022339
0.016382
0.013472
0.010151
0.010317
0.616643
12,101
73.688988
126.82362
93.970779
0
0
20.5
72
63
0
0
203
0
0
0
9
0
0
63
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
0
0
0
0
0
0
0
0
0
2,194.7261
2,199.4126
2,189.8494
2,906.0032
3,130.7114
2.070343
2.066571
2.073766
1.601405
1.49871
15
8
0.875
1.668506
22.974327
14.451563
14.476905
11.33081
9.135945
6.359579
22.974327
14.451563
14.476905
11.33081
9.135945
6.359579
0.741107
0.437926
0.289538
0.177044
0.111414
0.071456
3.896194
284.58865
25.331141
9.907605
7.619358
8.095837
0.606439
0.353134
0.1802
0.101871
102.33334
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
33
18
18
3
3
1
1
33
-15
0.580645
-1.666667
0.166667
440.76938
0
0
0
0
0
0
0
440.76938
32.248905
37.363598
93.388649
20.673861
86.158287
10.364537
4.699446
0
17.775217
138.09689
9.751966
30.791382
61.463577
72.33786
0
0
53.205711
51.12484
87.955177
52.398151
2.568832
9.75903
7.691464
1.721394
69
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a cyclohexyl ester that is a synthetic analogue of fluorophenol, consisting of a cyclohexyl esterified at position 2 and chloroethyl esters of N-(2,3-difluoro-4-phenylbutan-2-yl)-L-alaninamide (the 2S,3S stereoisomer). It is used as a herbicide for the control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide and an agrochemical. It is a nitrile, a member of cyclohexanones, a nitrile, an organofluorine compound and a pyrrolopyrimidine." }
Fc1c(cccc1OC)-c1cc(ccc1)[C@]1([NH+]=C(N2CC(F)(F)CN=C12)N)c1ccncc1
BACE_70
1
null
7.39
452.4516
1.8108
3
0
4
33
1
1
5
77.709999
82.335999
114.3468
54.971001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
11
0
0
0
2
6
0
2
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
0
1
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.3539
0
1.7357
0
0
36.624802
0
0
0
3.7925
9.5149
0
-1.5474
0
9.9432
0
0
0
0
0
0
6.3307
5.7453
3.0441
0
0
0
0
0
0
7.301
0
0
0
53.453499
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.3539
0
0.8679
0
0
3.3295
0
0
0
1.8962
1.5858
0
-0.7737
0
9.9432
0
0
0
0
0
0
6.3307
5.7453
3.0441
0
0
0
0
0
0
7.301
0
0
0
17.817801
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
186
551
229
530
63
24.443602
1.941176
2.097435
0.202263
2,857
5.410985
29.593468
30
2.680273
0.187763
584.78802
146.86827
169.4184
74
12,522
22,772
29.195593
13
13,176
43,116
173.15152
115
1,919
140
52.42001
7.013722
4.254273
734
336
10.181818
1.349862
17.7262
10.304175
7.98068
5.950162
4.338576
2.707024
0.537158
0.278491
0.142512
0.074377
0.039442
0.020052
2,129.7012
211.64026
3.42693
6,264
0.835474
8
5.333334
3.986111
2.561667
1.493889
1.140544
0.852466
0.55054
0.368758
0.230285
0.216216
0.095238
0.063272
0.03941
0.022635
0.02001
0.016394
0.011968
0.009704
0.009211
0.494846
11,257
84.541039
146.86827
100.76737
0
0
18.5
39
47
0
0
92
0
0
0
0
0
0
27
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
0
0
0
0
0
0
0
0
0
2,234.8333
2,237.9866
2,231.7593
2,766.6082
2,927.157
1.809686
1.807614
1.811416
1.511444
1.44253
13
7
0.857143
1.424958
23.216969
15.854139
15.051887
13.035268
11.244865
8.347221
23.216969
15.854139
15.051887
13.035268
11.244865
8.147238
0.703545
0.42849
0.268784
0.162941
0.102226
0.062671
4.060873
344.03726
24.514957
9.702385
7.171694
7.207683
0.59533
0.364235
0.208879
0.123338
84.833336
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
33
37
27
29
5
3
0.6
1.666667
55
-26
0.818182
-1.925926
0.111111
482.71606
5.244615
0
0
0
0
0
0
477.47144
44.161297
71.11351
70.709793
30.322231
18.911983
10.745362
36.036945
0
17.775217
182.93971
9.751966
19.148586
71.909821
0.447259
0
42.899986
36.276318
41.786266
201.54718
31.598284
13.020271
0
-7.379991
21.710098
70
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the nitrogen of the member of the imidazole group of equimolar amounts of equimolar amounts of cinacalcet and hydrogen chloride. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cinacalcet." }
O=C(N[C@H]([C@H](O)C[NH2+][C@H]1CC(Cc2nn(cc12)CC(C)(C)C)(C)C)Cc1ccccc1)C
BACE_71
1
null
7.356547
441.6293
1.8778
3
3
9
32
3
3
3
83.760002
67.167
128.1886
56.452999
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
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
5
0
0
6
3
0
0
1
3
0
2
0
0
1
0
1
0
0
0
0
1
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
30.7871
0
15.7904
0
0
24.498501
5.5504
0
0
1.5712
9.6301
0
4.3483
0
0
5.6657
0
6.0494
0
0
0
0
8.0457
0
0
4.5154
0
0
17.9776
16.535101
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.1312
0
3.1581
0
0
4.0831
1.8501
0
0
1.5712
3.21
0
2.1741
0
0
5.6657
0
6.0494
0
0
0
0
8.0457
0
0
4.5154
0
0
17.9776
16.535101
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
339
190
343
45
21.265547
1.761468
1.943613
0.216851
3,124
6.298387
29.836584
23
2.886698
0.228606
22,971.514
127.91745
168.16145
68
12,992
18,462
33.140625
12
13,073
26,021
195.25
139
1,800
130
28.120033
5.019133
1.974801
790
380
11.875
1.585938
20.558926
11.804492
11.476474
6.13845
4.696771
3.068255
0.642466
0.347191
0.229529
0.109615
0.064339
0.035677
2,716.2012
143.02939
5.335388
174
1.041573
10.5
3.111111
2.944444
2.141667
1.546111
0.837551
0.894168
0.399109
0.413125
0.302936
0.308824
0.062222
0.065432
0.044618
0.032211
0.018612
0.019438
0.009734
0.012151
0.007972
0.573242
14,419
73.390976
127.91745
92.536308
0
0
17
29
48
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,729.6165
2,732.291
2,730.0378
3,378.2039
3,556.1917
1.813201
1.811395
1.812919
1.466554
1.393788
15
8
0.875
1.588594
23.518297
14.916435
15.542691
9.915695
8.436767
6.299793
23.518297
14.916435
15.542691
9.915695
8.436767
5.997044
0.734947
0.438719
0.310854
0.177066
0.115572
0.074038
4.131098
284.42145
26.602076
11.16
12.888889
9.277474
0.596317
0.294133
0.161869
0.098628
67.166664
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
34
15
16
3
2
0.666667
1.5
30
-14
0.46875
-1.866667
0.133333
650.30768
1.780932
0
0
0
0
0
0
648.52673
97.715881
45.011761
92.886002
10.921895
5.29251
0
4.988153
0
0
393.49149
18.41943
26.504679
0
11.530024
0
94.428604
-3.551821
306.39438
126.99455
28.755558
7.98017
8.188327
0
24.663788
71
[(2R,3S)-3-acetamido-2-hydroxy-4-phenylbutyl]-[(4S)-2-(2,2-dimethylpropyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]azanium
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the amino group of 1,-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-methyl-L-alanine. The major species at pH 7.3. It is a conjugate acid of a 1,-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-methyl-L-alanine." }
Clc1cc(cc(Cl)c1NC(=O)C)CNC(NC(=O)Cn1c2cc(ccc2cc1)C#N)=N
BACE_72
1
null
7.356547
457.31259
2.9079
4
2
7
31
0
0
3
122.8
80.891998
116.0676
53.792
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
1
1
1
1
0
0
0
0
1
1
0
1
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
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
7
0
0
1
3
5
2
0
0
0
0
1
3
0
1
0
0
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
3.2097
0
2.9702
0
0
21.2384
0
0
2.8553
2.3887
6.4504
3.617
0
0
0
0
11
13.3398
0
10.41
0
0
0
0
0
3.0621
0
0
0
29.094299
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.0463
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.2097
0
1.4851
0
0
3.0341
0
0
2.8553
0.7962
1.2901
1.8085
0
0
0
0
11
4.4466
0
10.41
0
0
0
0
0
3.0621
0
0
0
14.5472
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.5232
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
158
435.20987
182
433.22223
46
21.095648
1.805825
1.974874
0.217723
3,251
6.991398
29.78808
20
3.211
0.269577
7,618.2773
117.86346
165.18129
67.666664
13,657
23,372.889
33.023933
11
13,924
40,301.086
209.74193
156
1,666
135
39.922485
5.325687
2.060711
914
435
14.032258
2.097815
16.422518
9.133256
6.721419
4.35359
2.833709
1.727807
0.529759
0.276765
0.146118
0.076379
0.040482
0.021871
2,797.2415
151.90277
6.916946
174
0.830296
8
3.333333
2.479167
2.172778
0.878889
0.788617
0.411494
0.302855
0.2425
0.122543
0.242424
0.072464
0.053895
0.049381
0.021972
0.024644
0.012859
0.011217
0.008981
0.004713
0.497838
17,339
68.815086
117.86346
98.560875
0
0
16.833334
101
92
0
0
0
94
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
2,532.2478
2,562.5081
2,532.0127
3,497.7278
3,742.1423
1.745344
1.728969
1.745364
1.262637
1.178456
18
9
1
1.372753
23.543242
15.33861
14.434772
11.104836
9.302519
6.837153
22.543242
14.761259
13.69319
10.440982
8.456458
5.969594
0.727201
0.447311
0.297678
0.183175
0.120807
0.08067
4.220761
260.94186
26.515368
12.567368
11.741118
10.749302
0.582028
0.326934
0.178895
0.102842
80.888885
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
33
15
17
3
1
0.333333
3
33
-16
0.483871
-2.133333
0.066667
481.90305
0
0
0
0
0
0
0
481.90305
42.194962
51.479984
120.18996
10.921895
39.832325
8.518303
4.298225
0
0
204.46739
-0.300915
58.436535
13.042606
18.28244
0
62.39415
47.502571
81.90612
135.15753
30.107586
19.414068
15.96034
0
0
72
N-[N'-[(4-acetamido-3,5-dichlorophenyl)methyl]carbamimidoyl]-2-(6-cyanoindol-1-yl)acetamide
{ "generated_text": "The molecule is a member of the class of benzamides obtained by formal condensation of the carboxy group of 3,5-dichloro-4-methylbenzamide with the amino group of 1-(2-aminoethyl)-2,4-diaminonaphthalene. It has a role as an anti-arrhythmia drug. It is a member of benzamides, a dichlorobenzene, a nitrile and a primary amino compound." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C)(C)C
BACE_73
1
null
7.327902
473.61829
4.278
2
3
9
34
2
2
3
65.940002
81.167999
130.00121
58.838001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
7
0
0
7
2
0
0
1
5
0
2
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.581499
0
22.9757
0
0
27.008699
2.5109
0
0
1.3796
10.0568
0
3.973
0
0
5.7629
0
5.8327
0
0
0
0
0
0
0
0
0
0
18.059
16.5091
0
0
0
0
34.826099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8954
0
3.2822
0
0
3.8584
1.2555
0
0
1.3796
2.0114
0
1.9865
0
0
5.7629
0
5.8327
0
0
0
0
0
0
0
0
0
0
18.059
16.5091
0
0
0
0
17.413099
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
176
425
202
388
53
22.651842
1.773913
1.946885
0.210111
3,550
6.327986
31.131395
23
2.821711
0.214556
12,882.381
141.36749
181.01149
74
14,720
23,386
32.941177
12
14,802
36,294
208.82353
148
2,068
124
46.418785
5.691464
2.335633
800
386
11.352942
1.588235
20.834641
12.339794
10.843616
7.030452
5.126414
3.06759
0.612784
0.342772
0.208531
0.113394
0.065723
0.037871
3,156.1667
156.69473
5.469247
216
1.028316
10.5
4.222222
2.8125
1.773333
1.791667
1.039184
0.784722
0.570673
0.334375
0.318029
0.291667
0.081197
0.053066
0.033459
0.033179
0.018557
0.015091
0.012142
0.008155
0.008155
0.546513
16,263
79.539177
141.36749
99.612694
0
0
19
4
14
0
0
28
0
0
0
5
0
0
30
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
3,100.9346
3,104.3674
3,099.002
3,737.2534
3,923.8408
1.888772
1.886856
1.889541
1.579017
1.50873
14
7
1
1.659154
24.93251
15.981819
15.774277
11.203
9.302227
6.094495
24.93251
15.981819
15.774277
11.203
9.302227
6.094495
0.733309
0.443939
0.303351
0.180694
0.119259
0.075241
4.204068
312.96967
28.453619
12.417217
11.225083
10.391611
0.59246
0.320014
0.167188
0.093857
81.166664
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
34
36
18
18
3
3
1
1
33
-15
0.529412
-1.666667
0.166667
653.36938
23.105251
0
0
0
0
0
0
630.26416
79.791893
46.453693
68.80648
21.32432
7.938765
11.360349
0
0
35.550434
382.14346
18.41943
24.717337
35.550434
0
0
61.106525
36.54715
304.68671
108.20742
23.302103
7.98017
8.188327
0
24.663788
73
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-tert-butylphenyl)cyclohexyl]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." }
O=C1N(C)C(=N[C@@]12CC(Cc1c2cc(cc1)-c1cncnc1)(C)C)N
BACE_74
1
null
7.318759
335.40289
1.9669
4
0
1
25
1
1
4
84.470001
55.501999
95.689903
42.805
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
2
0
0
6
0
0
0
2
4
0
2
0
1
0
0
0
0
0
0
1
2
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
13.6519
0
5.3443
0
0
20.1005
0
0
0
2.7166
9.2342
0
1.872
0
9.5076
0
0
0
0
0
0
6.8176
11.0516
3.0583
0
0
0
0
0
16.706499
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.5506
0
2.6721
0
0
3.3501
0
0
0
1.3583
2.3086
0
0.936
0
9.5076
0
0
0
0
0
0
6.8176
5.5258
3.0583
0
0
0
0
0
16.706499
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
338
177
366
47
18.087494
1.875
2.061636
0.235131
1,326
4.42
23.305948
25
2.428493
0.203279
539.61841
98.678574
116.10381
53.5
5,858
9,379
18.016001
11
6,057
15,169
106.08
73
827
84
24.980934
6.09752
2.179004
441
203
8.12
1.1744
14.652768
8.346833
7.711292
5.160235
3.999621
2.631302
0.586111
0.298101
0.175257
0.084594
0.047615
0.025547
919.41907
90.503975
2.454909
1,050
0.894304
7.5
4.222222
3.361111
2.173889
1.490278
0.69805
0.446216
0.279935
0.129066
0.049383
0.267857
0.09596
0.071513
0.048309
0.034658
0.021153
0.018592
0.013997
0.010756
0.012346
0.582794
4,382
61.190189
98.678574
73.806541
0
0
12.75
56
25
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,070.619
1,071.2615
1,070.7207
1,225.1213
1,266.7341
1.98133
1.980257
1.981162
1.759641
1.709319
10
5
1
1.602908
17.819626
11.822934
11.945272
10.006471
8.489629
6.283567
17.819626
11.822934
11.945272
10.006471
8.489629
6.083582
0.712785
0.422248
0.271483
0.16404
0.101067
0.062077
3.445447
231.81586
18.367348
6.557851
5.258488
4.818013
0.610238
0.362469
0.202928
0.121891
55.5
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
28
20
22
4
2
0.5
2
42
-20
0.8
-2
0.1
402.78958
0
0
0
0
0
0
0
402.78958
54.84317
12.655202
97.160233
21.84379
18.911983
13.263793
0
0
0
184.11142
0
30.791382
28.590353
0.447259
0
37.771442
17.179159
178.56459
53.810783
44.097675
3.556777
7.98017
0
0
74
(4R)-2'-amino-2,2,3'-trimethyl-6-pyrimidin-5-ylspiro[1,3-dihydronaphthalene-4,5'-imidazole]-4'-one
{ "generated_text": "The molecule is a member of the class of pyrazoles that is 1,3-dimethylpyrazole which is substituted at positions 4 and 5 by 2,4-diaminophenyl and (1,2,4-triazol-1-yl)methyl groups, respectively. It is a member of pyrazoles, a member of triazoles, a tertiary amino compound and a member of pyrazoles." }
O(C(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N([C@@H](CCC(=O)N)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(OC)=O)C)C)Cc1ccccc1)C
BACE_75
1
null
7.31158
1,007.2221
3.1884
12
6
28
72
8
8
3
276.17999
184.41701
266.63
112.741
0
0
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11
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10
10
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9
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1
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3
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9
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0
0
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0
0
0
0
0
0
51.1702
0
21.3008
0
0
39.379299
11.2043
0
0
12.2627
5.53
0
0.9167
0
9.9729
0
0
25.1689
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0
0
0
0
12.0638
0
0
0
0
19.3997
176.6801
17.294201
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0
4.6518
0
2.3668
0
0
3.9379
1.1204
0
0
1.3625
2.765
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0.9167
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9.9729
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6.2922
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0
0
0
4.0213
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19.3997
19.6311
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354
988
402
881
111
45.081669
1.684211
1.870366
0.148936
29,019
11.353287
56.88237
36
3.793986
0.182676
20,200,000,000,000
396.57492
480.59113
160
117,090
193,549
127.08796
26
117,151
319,286
806.08331
574
16,710
524
140.16463
7.27593
2.893902
3,213
1,582
21.972221
3.141975
43.767902
24.594172
20.261528
12.341227
8.1191
5.136452
0.607888
0.332354
0.196714
0.101158
0.055994
0.032103
28,392.6
675.69977
11.077543
180
0.997061
18.5
8.888889
6.180555
5.112222
3.427222
2.986893
2.062536
1.549036
1.298742
0.987552
0.25
0.0863
0.055681
0.040573
0.025016
0.020599
0.013481
0.010757
0.009277
0.007261
0.511684
232,523
180.86923
396.57492
213.75833
0
0
43
273
990
0
0
0
0
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0
830
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0
26,078.803
26,115.207
26,084.826
35,291.82
37,728.27
1.989288
1.986515
1.988838
1.480734
1.386663
28
14
1
1.795749
54.034077
33.734089
31.838467
23.204702
17.872278
12.41819
54.034077
33.734089
31.838467
23.204702
17.872278
12.032107
0.750473
0.455866
0.309111
0.190202
0.123257
0.077627
6.561791
850.59363
66.280495
32.792912
27.440954
30.187923
0.585036
0.322949
0.167192
0.090328
184.41667
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
72
74
17
17
3
3
1
1
31
-14
0.236111
-1.647059
0.176471
1,406.3215
0
0
0
0
0
0
0
1,406.3215
196.68768
104.34203
294.07071
19.503931
5.29251
0
0
0
0
786.42462
26.390463
172.8907
40.390213
0
0
127.02287
94.462967
586.91821
214.90131
60.535145
7.98017
56.069351
8.360995
10.399104
75
methyl (2R)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxy-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
{ "generated_text": "The molecule is a synthetic cyclodepsipeptide derived from a marine metabolite that exhibits antineoplastic properties. It has a role as an antineoplastic agent." }
S1(=O)(=O)C[C@@H](Cc2cc(C[C@H](O)C(F)(F)F)c(N)c(F)c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_76
1
null
7.309804
547.62567
2.6832
3
4
9
37
4
5
3
125.61
108.251
133.58701
59.375
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
0
1
1
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0
0
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1
1
0
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6
4
0
0
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6
0
2
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1
1
0
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0
0
0
0
0
0
2
2
0
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4
0
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1
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0
0
0
0
0
0
0
0
0
0
14.9315
0
8.9487
0
0
23.0348
1.9049
0
0
0
10.5298
0
-2.474
0
9.2702
4.9101
0
0
0
0
0
0
0
0
0
0
0
0
31.452101
35.389
0
0
0
0
66.452301
0
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0
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0
0
0
0
0
0
0
4.9772
0
1.7897
0
0
3.8391
0.4762
0
0
0
1.755
0
-1.237
0
9.2702
4.9101
0
0
0
0
0
0
0
0
0
0
0
0
15.726
17.6945
0
0
0
0
16.6131
0
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0
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0
0
0
0
198
577.02368
228
423.46155
60
23.462772
1.675472
1.885379
0.206448
4,718
7.084084
33.692253
28
3.105441
0.224453
989,975.94
158.14983
204.30313
83.666664
19,367
34,585.77
43.813004
16
19,349
59,987.848
255.02702
180
2,776
163
85.657036
6.423774
6.146331
1,015
494
13.351352
2.287801
21.393625
12.754996
11.786082
7.518734
5.464746
3.510574
0.578206
0.327051
0.196435
0.108967
0.06584
0.038158
3,993.6667
182.61346
5.934377
216
0.981154
13.5
5.555556
3.5625
2.92
1.777778
1.263673
0.954861
0.785336
0.576875
0.392409
0.346154
0.092593
0.059375
0.054074
0.031746
0.02217
0.017051
0.015399
0.012018
0.008918
0.650579
24,705
87.703651
158.14983
116.30405
0
0
22.777779
9
52
11
0
62
0
0
0
41
15
0
134
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0
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37
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27
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0
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0
0
0
3,994.8511
4,088.6162
3,990.1284
4,826.1094
4,988.8179
1.8914
1.84165
1.892998
1.591661
1.55196
17
9
0.888889
1.603837
28.008783
17.812717
19.583286
13.637847
10.425294
7.914819
27.758783
16.959164
18.297056
12.823072
9.395264
6.989276
0.750237
0.43485
0.304951
0.185842
0.113196
0.07597
4.384002
350.88205
31.787863
12.417627
11.72336
10.668373
0.618436
0.330675
0.148036
0.087569
107.80556
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
37
39
18
18
3
3
1
1
33
-15
0.486486
-1.666667
0.166667
648.48401
1.780932
0
0
0
0
0
0
646.70313
54.331882
88.148872
94.907593
0
64.640434
10.364537
0
0
17.775217
318.31549
35.057926
12.853045
51.570648
54.055416
0
65.23716
21.714685
180.72266
147.03113
36.498634
0.980913
16.376654
0
26.385181
76
[(3R,4S,5S)-5-[[4-amino-3-fluoro-5-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]phenyl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]-[(3-tert-butylphenyl)methyl]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." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1(F)F)N)CF
BACE_77
1
null
7.309804
407.32169
2.3978
5
1
5
29
1
1
3
113.39
92.668999
91.195
41.452
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
1
1
1
0
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1
2
5
0
2
0
1
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0
1
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1
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1
1
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4
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0
0
13.4377
0
0
2.4388
0.1605
2.1671
0
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0
8.1774
0
0
3.871
0
9.767901
0
4.7603
4.876
0
0
0
0
0
0
14.3415
6.1587
0
0
0
68.612396
0
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0
0
0
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0
0
2.2396
0
0
2.4388
0.0803
0.4334
0
-2.6968
0
8.1774
0
0
3.871
0
9.767901
0
4.7603
4.876
0
0
0
0
0
0
14.3415
6.1587
0
0
0
17.153099
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
154
590
185
495
53
19.473787
1.77551
1.95719
0.226608
2,258
5.561576
27.193424
22
2.862315
0.22511
3,312.8435
115.55012
145.80721
68.5
9,462
20,062
24.925089
11
9,497
42,229
155.72414
111
1,297
140
73.248367
6.476017
5.150026
675
323
11.137931
1.659929
14.625661
8.116932
6.129737
4.295878
2.752428
1.46962
0.504333
0.261837
0.133255
0.069288
0.035288
0.017706
1,826
105.77542
4.488301
216
0.78551
8.5
5.333334
3.125
2.648889
1.25
0.72898
0.557292
0.369866
0.214375
0.19396
0.274194
0.115942
0.058962
0.052978
0.027174
0.020249
0.018576
0.012754
0.007656
0.008816
0.588486
9,482
68.311096
115.55012
89.114754
0
0
18.75
72
63
0
0
143
0
0
0
9
0
0
48
0
0
0
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0
0
25
0
0
0
0
0
0
0
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0
1,753
1,756.9854
1,749.4285
2,388.8386
2,586.0325
2.130974
2.126757
2.134266
1.603416
1.492746
14
7
1
1.664316
21.233841
13.719494
12.906442
10.946396
8.671799
6.161632
21.233841
13.719494
12.906442
10.946396
8.671799
6.161632
0.732201
0.442564
0.280575
0.176555
0.111177
0.074237
3.770392
259.82208
23.428288
9.496349
6.619976
7.671835
0.596164
0.368109
0.190133
0.104409
92.666664
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
31
18
18
3
3
1
1
33
-15
0.62069
-1.666667
0.166667
410.20554
36.94923
0
0
0
0
0
0
373.25632
33.655903
28.7836
75.941307
45.42767
32.102867
10.364537
40.736389
0
17.775217
125.41805
9.751966
30.791382
97.500519
18.28244
0
0
42.899986
18.252514
109.87006
72.216103
-5.536391
9.75903
7.691464
-1.273525
77
N-[3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-6H-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a pyrrolopyridine that is pyrrolo[2,3-b]pyridine which is substituted at positions 2, 4, and 5 by cyano, fluorine, and 3-amino-2,3-difluorophenyl groups, respectively. It is a nitrile, a pyrrolopyridine, a nitrile and a primary amino compound." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C
BACE_78
1
null
7.2924
353.35031
1.9168
5
1
4
26
1
1
3
113.39
69.418999
91.540199
41.724998
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
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2
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6
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0
1
2
5
0
1
0
1
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0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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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
4.0497
0
3.974
0
0
16.068899
0
0
2.5757
1.4334
5.5786
0
0.3133
0
8.814
0
0
4.3399
0
9.8859
0
6.177
5.1067
0
0
0
0
0
0
14.626
7.3331
0
0
0
17.566601
0
0
0
0
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
4.0497
0
1.987
0
0
2.6781
0
0
2.5757
0.7167
1.1157
0
0.3133
0
8.814
0
0
4.3399
0
9.8859
0
6.177
5.1067
0
0
0
0
0
0
14.626
7.3331
0
0
0
17.566601
0
0
0
0
0
0
0
0
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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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
136
428
159
409
42
18.087494
1.846154
2.005058
0.235131
1,770
5.446154
25.079435
19
2.888155
0.247382
345.19705
96.084709
127.24004
58
7,527
14,165
22.035503
9
7,646
26,652
136.15384
98
992
114
39.979576
6.363648
2.132228
600
284
10.923077
1.627219
13.991767
7.868153
6.015024
4.125455
2.685824
1.3708
0.538145
0.281005
0.150376
0.080891
0.041966
0.021759
1,408.3334
90.653526
4.460076
216
0.843016
7
3.777778
2.25
1.666667
0.951389
0.568163
0.432292
0.271101
0.134375
0.1608
0.25
0.094444
0.053571
0.04386
0.02883
0.018939
0.016011
0.011787
0.006108
0.01005
0.52355
7,349
58.492264
96.084709
78.690132
0
0
15
72
63
0
0
35
0
0
0
9
0
0
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
1,371.4822
1,373.5109
1,370.8708
1,797.3446
1,916.856
1.98433
1.981543
1.984965
1.530429
1.439274
14
7
1
1.542057
18.733841
12.408834
11.52045
9.437786
7.669587
4.700126
18.733841
12.408834
11.52045
9.437786
7.669587
4.700126
0.720532
0.443173
0.288011
0.185055
0.119837
0.074605
3.695152
215.49577
20.669699
8.961201
7.475245
7.124051
0.588553
0.345065
0.17797
0.09462
69.416664
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
28
18
18
3
3
1
1
33
-15
0.692308
-1.666667
0.166667
397.60678
0
0
0
0
0
0
0
397.60678
40.966709
37.363598
93.388649
20.673861
32.102867
10.364537
4.699446
0
17.775217
140.27191
9.751966
30.791382
43.445107
18.28244
0
0
53.205711
77.489082
89.256058
57.934544
0
9.75903
7.691464
0
78
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a pyridine alkaloid that is 2,2'-bipyridine substituted by a cyano group at position 4, a aminocarbonyl group at position 4 and a methoxy group at position 6. Isolated from the marine-derived actinomycete Actinoalloteichus cyanogriseus, it exhibits antineoplastic activity. It has a role as an antineoplastic agent, a bacterial metabolite and a marine metabolite. It is a member of bipyridines, a nitrile, an aminopyridine, a pyridine alkaloid, a monocarboxylic acid amide and an alkaloid. It derives from a hydride of a 2,2'-bipyridine." }
S(CC[C@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C
BACE_79
1
null
7.275724
544.79059
2.5398
6
5
19
37
5
5
0
161.92999
89.832001
149.72501
59.703999
0
0
0
0
0
0
0
1
0
1
0
0
0
1
0
0
1
0
0
0
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
8
0
0
0
7
0
0
4
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
0
1
4
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
38.8741
0
23.8687
0
0
0
12.1703
0
0
6.8879
0
0
0
0
0
0
0
25.055201
0
0
0
0
0
0
0
0
0
0
18.6408
73.924301
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6176
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.8593
0
2.9836
0
0
0
1.7386
0
0
1.722
0
0
0
0
0
0
0
6.2638
0
0
0
0
0
0
0
0
0
0
18.6408
18.4811
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.6176
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
164
400.44446
177
341
49
21.095648
1.597122
1.768537
0.217723
4,830
7.252252
33.856522
11
3.243803
0.226304
5,422,720
148.85999
205.06223
81
18,165
27,014.334
46.141708
11
16,692
36,405.332
261.08109
179
3,037
231
57.530827
6.329178
2.246995
978
516
13.945946
2.274653
24.186762
13.642153
10.818616
6.034366
4.024628
2.582683
0.653696
0.378949
0.235187
0.12315
0.071868
0.040995
4,830
-114.9465
6.32785
1
1.136846
9.5
4
2.5
2.56
1.5
0.979592
0.9375
0.592593
0.48
0.363636
0.263889
0.086957
0.05102
0.045714
0.02381
0.016603
0.016164
0.010217
0.0096
0.007737
0.523974
25,131
79.428825
148.85999
114.48441
249
2
22.444445
39
121
27
0
0
0
0
0
80
39
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,408.4644
4,471.9668
4,409.1929
5,640.1445
5,921.7383
5.910556
5.837661
5.909546
4.610309
4.385495
18
9
1
5.409897
28.896795
17.917429
15.8272
10.271046
7.624332
6.013225
28.543242
17.313875
15.400423
9.992207
7.391175
5.739872
0.771439
0.480941
0.334792
0.203923
0.131985
0.091109
4.3436
306.21872
37.5
21.273731
17.730486
21.561214
0.558494
0.289035
0.147887
0.089974
89.833336
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
37
36
0
0
0
0
0
0
0
0
0
0
0
842.68634
0
0
0
0
0
0
0
842.68634
141.67374
16.638498
152.0058
0
0
0
0
0
0
532.36829
16.638498
85.311348
13.558003
17.368519
0
66.283707
31.258135
497.52246
34.493179
40.143448
7.98017
32.128838
0
0
79
(2R,4S,5S)-5-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-N-butyl-4-hydroxy-2,7-dimethyloctanamide
{ "generated_text": "The molecule is a tripeptide composed of three L-leucine units joined to L-serine via a peptide linkage. It has a role as a metabolite. It derives from a L-leucine and a L-serine." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OCC1)N)C(F)F
BACE_80
1
null
7.267606
389.3313
2.0811
5
1
5
28
1
1
3
113.39
84.751999
91.3526
41.542999
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
0
6
1
0
1
2
5
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.4498
0
0
14.3419
-2.1861
0
2.4856
0.5987
3.3439
0
-1.2977
0
8.3963
0
0
4.0319
0
9.8082
0
5.2511
4.955
0
0
0
0
0
0
14.4389
6.9153
0
0
0
51.047501
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1.2249
0
0
2.3903
-2.1861
0
2.4856
0.2993
0.6688
0
-1.2977
0
8.3963
0
0
4.0319
0
9.8082
0
5.2511
4.955
0
0
0
0
0
0
14.4389
6.9153
0
0
0
17.0158
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
146
534
173
459
48
19.186106
1.816216
1.984205
0.2283
2,096
5.544973
26.516922
20
2.879706
0.232624
1,081.6155
108.38387
139.67809
65
8,821
18,083
24.428572
10
8,892
36,946
149.71428
108
1,168
130
60.85741
6.390315
4.379079
650
310
11.071428
1.647959
14.325047
8.093264
5.966122
4.219706
2.790594
1.461369
0.511609
0.269775
0.138747
0.07403
0.038758
0.019485
1,693
101.45547
4.469563
216
0.809326
7.5
4.222222
2.5
2.146667
1.1875
0.648163
0.494792
0.320484
0.174375
0.177329
0.25
0.098191
0.052083
0.046667
0.027616
0.019064
0.017062
0.01187
0.006707
0.008866
0.529259
8,780
64.571487
108.38387
86.082436
0
0
17.5
72
63
0
0
107
0
0
0
9
0
0
39
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12
0
0
0
0
0
0
0
0
0
1,640.994
1,644.1514
1,638.4569
2,171.0137
2,332.1318
2.057598
2.054077
2.059989
1.584215
1.483785
14
7
1
1.617519
20.31119
13.35221
12.254283
10.238966
8.230063
5.579299
20.31119
13.35221
12.254283
10.238966
8.230063
5.579299
0.7254
0.445074
0.284983
0.179631
0.114306
0.074391
3.770523
243.02065
22.507435
9.753987
7.237882
7.840616
0.588776
0.355748
0.186535
0.103135
84.75
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
28
30
18
18
3
3
1
1
33
-15
0.642857
-1.666667
0.166667
406.00595
0
0
0
0
0
0
0
406.00595
30.660986
41.946434
93.388649
20.673861
32.102867
10.364537
40.736389
0
17.775217
118.35703
9.751966
30.791382
79.482048
18.28244
0
0
42.899986
44.61676
94.79245
68.891983
-5.536391
9.75903
12.274301
0
80
N-[3-[(4S)-2-amino-4-(difluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-trifluoromethylphenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of (trifluoromethyl)benzenes." }
O=C1N(CC[C@]12[N@H+](CCC2)CCC)[C@H](C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)Cc1ccccc1)C
BACE_81
1
null
7.259637
550.77509
1.4544
3
3
13
40
5
5
4
90.690002
84.084
157.13361
70.596001
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
1
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4
0
10
0
0
9
4
0
0
2
3
0
1
0
0
1
0
1
0
0
1
0
0
1
0
0
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
20.1215
0
32.103901
0
0
37.901501
6.8675
0
0
4.1008
9.6128
0
1.5921
0
0
5.403
0
6.6772
0
0
4
0
0
4.4885
0
0
0
0
18.514601
39.490101
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
0
0
0
0
0
0
0
0
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0
0
0
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0
0
0
0
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0
0
0
0
0
0
0
0
0
0
0
5.0304
0
3.2104
0
0
4.2113
1.7169
0
0
2.0504
3.2043
0
1.5921
0
0
5.403
0
6.6772
0
0
4
0
0
4.4885
0
0
0
0
18.514601
19.7451
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
206
420
243
426
64
28.027121
1.867704
2.015119
0.188891
5,927
7.598718
36.085239
26
3.264107
0.220705
8,186.4751
174.15746
226.83917
85
25,111
34,739
50.785
13
26,045
49,365
296.35001
201
3,814
216
40.8885
6.684117
2.065202
1,236
583
14.575
2.175
24.864895
15.339361
12.214124
9.103803
6.093037
4.369368
0.621622
0.356729
0.203569
0.113798
0.066229
0.040457
5,303.4668
333.14749
6.401555
900
1.070188
8.5
5.555556
3.229167
2.353333
1.573333
1.034331
0.669324
0.607214
0.430949
0.332219
0.197674
0.092593
0.050456
0.038579
0.026667
0.018146
0.011952
0.01104
0.007561
0.005932
0.454668
32,599
94.638985
174.15746
119.20668
0
0
21
33
57
0
0
0
0
0
0
18
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,239.0713
5,245.4614
5,240.0615
6,740.1602
7,147.9722
1.497825
1.495946
1.497535
1.16007
1.093353
19
10
0.9
1.328727
28.700096
19.246056
17.119032
14.588229
10.884543
7.983864
28.700096
19.246056
17.119032
14.588229
10.884543
7.401659
0.717502
0.447583
0.285317
0.182353
0.11831
0.075527
4.851534
388.41028
32.904274
15.643333
13.043945
12.868313
0.578899
0.348294
0.183312
0.100645
84.083336
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
40
43
21
22
4
3
0.75
1.333333
41
-19
0.525
-1.809524
0.142857
795.83075
-1.718616
0
0
0
0
0
0
797.54932
101.18568
88.322083
107.05688
0
7.938765
0
0
0
0
491.3273
14.919882
42.655674
0.704958
0
0
99.557152
31.09988
307.95419
219.67654
23.654478
-5.536391
16.168497
7.98017
36.995682
81
[(2R,3S)-2-hydroxy-3-[[(2S)-2-[(5S)-6-oxo-1-propyl-7-aza-1-azoniaspiro[4.4]nonan-7-yl]propanoyl]amino]-4-phenylbutyl]-[(3-propan-2-ylphenyl)methyl]azanium
{ "generated_text": "The molecule is a dication whose structure comprises a pentane backbone linking two 1-methylpyrrolidinium groups; a nicotinic antagonist used as a ganglionic blocking agent in hypertension. It contains a pyrrolidinium ion." }
S1(=O)(=O)C[C@@H](Cc2cc3c([nH]cc3CC(F)F)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_82
1
null
7.259637
505.6402
2.7596
2
3
8
35
3
4
4
95.150002
87.500999
132.3071
60.943001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
1
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
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
0
0
3
0
5
0
0
8
4
0
0
0
4
2
1
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
1
2
0
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
15.1166
0
10.418
0
0
31.7967
2.8118
0
0
0
10.9012
4.1845
1.8069
0
0
5.0655
0
0
5.0687
0
0
0
0
0
0
0
0
0
17.6961
35.5303
0
0
0
0
33.541901
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.3259
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.0389
0
2.0836
0
0
3.9746
0.7029
0
0
0
2.7253
2.0922
1.8069
0
0
5.0655
0
0
5.0687
0
0
0
0
0
0
0
0
0
17.6961
17.7652
0
0
0
0
16.771
0
0
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0
0
0
0
0
0
0
0
0
0
0
0
-2.3259
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0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
190
463.02368
221
363.46155
55
24.15592
1.810345
1.994053
0.203464
4,089
6.872269
32.285847
28
3.109191
0.231002
16,388.393
146.5386
190.18742
75.666664
17,407
27,677
39.742043
14
18,009
44,806.152
233.65715
166
2,368
157
56.0047
5.842173
5.072426
983
462
13.2
2.262857
20.767834
12.760638
11.663165
7.658683
5.660182
3.74133
0.593367
0.335806
0.204617
0.110995
0.06506
0.03668
3,339.5632
238.54869
5.705182
1,044
1.007419
11
4.444445
3.166667
2.523889
1.434444
0.943628
0.717014
0.729899
0.503133
0.243038
0.289474
0.077973
0.057576
0.048536
0.028126
0.020077
0.014633
0.01553
0.010938
0.006569
0.562862
20,936
83.066124
146.5386
111.211
0
0
19.277779
9
37
11
0
32
0
0
0
12
6
0
64
0
0
0
0
0
20
0
0
0
0
0
0
0
0
2
0
0
0
0
0
0
0
0
0
3,393.2769
3,478.9639
3,391.127
4,003.426
4,097.3501
1.589042
1.545075
1.589704
1.358586
1.33403
17
9
0.888889
1.321928
25.630104
17.263189
18.216593
12.965411
10.83458
8.557444
25.380104
16.409636
16.930363
12.150637
9.804551
7.329151
0.725146
0.431833
0.297024
0.176096
0.112696
0.075558
4.408819
331.64401
28.391916
11.636243
11.754647
9.439293
0.60483
0.324066
0.16903
0.102012
87.055557
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
35
38
21
22
4
3
0.75
1.333333
41
-19
0.6
-1.809524
0.142857
609.54449
1.780932
0
0
0
0
0
0
607.76355
53.350971
71.820168
93.218689
10.921895
12.541348
0
40.335167
0
0
327.35626
24.192556
0
69.832375
0
0
65.23716
30.294682
197.89909
152.91364
21.704178
10.035862
12.771164
0
24.663788
82
(3-tert-butylphenyl)methyl-[(3R,4S,5S)-5-[[3-(2,2-difluoroethyl)-1H-indol-5-yl]methyl]-4-hydroxy-1,1-dioxothian-3-yl]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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccccc1)C
BACE_83
1
null
7.242604
1,024.231
4.1898
10
5
24
73
7
8
5
249.31
184.252
274.61349
121.917
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
0
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
8
0
7
0
0
18
8
0
0
7
6
0
0
0
0
0
0
4
0
0
0
0
0
3
0
0
0
0
1
9
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
34.477699
0
16.6751
0
0
67.462402
8.3746
0
0
8.7956
12.8751
0
0
0
0
0
0
24.1285
0
0
0
0
0
10.9238
0
0
0
0
18.838301
170.5016
8.0323
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.9962
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.3097
0
2.3822
0
0
3.7479
1.0468
0
0
1.2565
2.1458
0
0
0
0
0
0
6.0321
0
0
0
0
0
3.6413
0
0
0
0
18.838301
18.944599
8.0323
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.9962
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
370
1,002.0237
427
870.76923
117
48.547405
1.769697
1.944555
0.143522
30,233
11.504186
57.562382
42
3.814042
0.182761
75,500,000,000
406.76129
489.2515
159.16667
125,879
204,413.31
130.95215
26
130,060
342,205.16
828.30139
590
17,396
580
135.29427
7.227083
5.612166
3,451
1,649
22.589041
3.249765
43.039299
25.01306
19.730528
13.334883
8.521654
5.321342
0.589579
0.324845
0.18269
0.099514
0.053595
0.029895
28,543.467
1,322.5824
11.033244
6,480
0.974535
17.5
9.333333
5.430555
5.076666
3.691111
2.741995
1.95316
1.564657
1.315617
1.057851
0.227273
0.08642
0.046415
0.040941
0.026942
0.019042
0.013108
0.010866
0.0092
0.007502
0.480207
245,800
186.65068
406.76129
226.47597
0
0
41.527779
204
774
75
0
0
0
0
0
676
131
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26,274.654
26,509.02
26,279.729
34,537.398
36,502.176
1.435347
1.424182
1.435072
1.097246
1.037887
29
15
0.933333
1.255418
53.819611
35.462055
33.61274
26.222847
19.427437
13.717551
53.569611
34.567715
32.202057
25.421982
19.005842
13.039948
0.73383
0.448931
0.298167
0.189716
0.119534
0.075375
6.793001
889.57483
64.32206
31.484051
26.1
27.741358
0.586888
0.336713
0.169936
0.094204
183.80556
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
73
77
29
29
5
5
1
1
53
-24
0.39726
-1.655173
0.172414
1,308.9003
41.122921
0
0
0
0
0
0
1,267.7773
135.8221
159.12662
247.97723
50.874886
12.653861
4.684363
0
0
0
697.76117
26.390463
125.56835
28.525923
33.175568
0
149.31142
86.87767
451.38684
303.11746
40.693581
0
55.491936
8.360995
0
83
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-5-phenylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
{ "generated_text": "The molecule is a twelve-membered oligopeptide comprising AcAsp, N(6)-[lipoyl]-Lys, Ala, Thr, Ile, Gly, Phe, Glu, Val, Gln, Glu and Glu residues joined in sequence." }
Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCCCC1)c1cc(-n2nccc2)ccc1
BACE_84
1
null
7.229148
483.5733
2.6335
3
3
9
35
2
2
4
83.760002
84.917999
130.173
60.02
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
1
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
7
0
0
10
2
0
0
1
5
0
1
0
0
1
0
1
0
0
0
0
1
0
0
1
0
0
1
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
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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
3.7737
0
21.913401
0
0
34.881802
2.3039
0
0
1.3029
8.4682
0
1.7907
0
0
5.521
0
5.7105
0
0
0
0
6.2322
0
0
3.3549
0
0
17.752501
16.2959
0
0
0
0
34.460701
0
0
0
0
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0
0
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
0
0
0
0
0
0
0
3.7737
0
3.1305
0
0
3.4882
1.1519
0
0
1.3029
1.6936
0
1.7907
0
0
5.521
0
5.7105
0
0
0
0
6.2322
0
0
3.3549
0
0
17.752501
16.2959
0
0
0
0
17.2304
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
182
483
211
453
53
25.136749
1.917808
2.050724
0.199455
3,873
6.509244
32.006508
24
2.905041
0.214794
1,506.793
147.39973
188.34482
77
16,610
27,907
35.808979
11
17,317
48,169
221.31429
156
2,286
137
46.958523
5.703402
2.346436
896
419
11.971429
1.689796
19.961119
12.196465
9.513772
6.916955
5.056711
3.083466
0.570318
0.32096
0.179505
0.103238
0.060924
0.033516
3,387.3333
241.96097
5.597481
1,080
0.962879
8.5
3.777778
2.340278
1.645556
1.506944
0.885624
0.641546
0.471175
0.316242
0.284971
0.223684
0.071279
0.044156
0.029919
0.02691
0.015537
0.011664
0.009239
0.007354
0.006951
0.439743
18,270
82.708282
147.39973
105.80866
0
0
19.5
35
54
0
0
82
0
0
0
5
0
0
30
0
0
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0
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0
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0
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0
4
0
0
0
0
0
0
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0
0
3,286.3452
3,290.6711
3,284.4714
4,133.1318
4,383.2388
1.619343
1.61741
1.619919
1.304374
1.235324
15
8
0.875
1.386425
24.838287
16.842974
15.515944
12.085313
9.833055
7.009074
24.838287
16.842974
15.515944
12.085313
9.833055
6.517492
0.709665
0.443236
0.292754
0.180378
0.118471
0.074914
4.438797
330.92303
27.904806
13.100196
12.31552
10.444527
0.579376
0.326419
0.181718
0.100588
84.916664
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
608.43146
1.780932
0
0
0
0
0
0
606.65051
53.039043
79.742088
103.01637
21.84379
5.29251
15.658573
0
0
35.550434
294.28864
18.41943
24.717337
36.70599
11.530024
0
21.609356
58.609291
227.91353
144.79211
23.302103
7.98017
8.188327
0
24.663788
84
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-(3-pyrazol-1-ylphenyl)cyclohexyl]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." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)[C@@H]1[NH2+]C(N(C)C1=O)(C)C)Cc1ccccc1)C(=O)N[C@H](C)c1ccc(F)cc1)C
BACE_87
1
null
7.148742
654.77191
0.6436
5
4
11
46
4
5
4
161.11
120.002
170.3855
78.081001
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
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0
0
1
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0
1
1
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0
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0
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1
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0
6
0
1
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0
12
4
0
0
3
6
0
1
0
0
1
0
2
0
0
0
0
0
2
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0
0
0
1
5
0
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0
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1
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0
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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
25.2812
0
2.3166
0
0
41.029099
3.654
0
0
3.2494
10.1779
0
1.2004
0
0
4.7891
0
11.2579
0
0
0
0
0
6.8688
0
0
0
0
18.0933
87.720001
0
0
0
0
16.6998
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.9705
0
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0
0
0
0
0
0
0
0
0
0
0
0
4.2135
0
2.3166
0
0
3.4191
0.9135
0
0
1.0831
1.6963
0
1.2004
0
0
4.7891
0
5.629
0
0
0
0
0
3.4344
0
0
0
0
18.0933
17.544001
0
0
0
0
16.6998
0
0
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0
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0
0
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0
0
0
0
0
0
0
244
659.02368
286
561.76923
77
30.342129
1.735849
1.934041
0.181542
7,900
7.63285
39.667553
33
3.225241
0.189741
10,758,076
219.93341
267.69073
100.66666
32,960
54,989.77
57
19
33,726
93,444.156
343.47827
234
5,036
286
84.195404
6.858884
5.509566
1,362
650
14.130435
2.266541
26.990015
15.472116
12.986477
8.924922
5.393058
3.299604
0.586739
0.315757
0.177897
0.098076
0.050878
0.027046
6,935.6001
380.60144
5.690648
1,080
0.947272
13.5
7.333334
4.361111
3.036667
2.541945
1.640091
1.269168
1.136842
0.863449
0.754011
0.27551
0.100457
0.056638
0.04277
0.032589
0.019525
0.014758
0.013219
0.010158
0.009544
0.565624
42,516
114.36945
219.93341
144.3541
0
0
26.277779
67
196
34
0
62
0
0
0
116
34
0
78
0
0
0
0
0
12
0
0
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
6,484.9063
6,616.061
6,484.3228
8,374.4385
8,730.8506
1.81382
1.780764
1.813841
1.416854
1.359029
18
9
1
1.496557
34.223961
22.367428
22.839224
17.82155
12.598082
8.927611
33.973961
21.473089
21.428541
17.020687
12.176486
8.436107
0.738564
0.438226
0.293542
0.187041
0.114873
0.072103
4.992056
489.72858
39.230583
16.639544
14.306348
14.190847
0.607272
0.34681
0.16285
0.093181
119.55556
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
46
49
23
23
4
4
1
1
42
-19
0.5
-1.652174
0.173913
796.96619
1.780932
0
0
0
0
0
0
795.18524
86.207703
119.82863
163.89737
-3.239345
10.007607
10.364537
0
0
17.775217
392.12448
18.41943
53.815006
31.33322
33.880527
0
60.059982
62.662544
285.07263
160.50662
37.920414
-2.919374
23.571255
7.98017
24.663788
87
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(1S,2S)-1-hydroxy-3-phenyl-1-[(4S)-1,2,2-trimethyl-5-oxoimidazolidin-3-ium-4-yl]propan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
{ "generated_text": "The molecule is a sulfonamide resulting from the formal condensation of the carboxy group of 4-(1,3-thiazol-2-yl)piperidine-2-carboxylic acid with the amino group of (2S,3S)-2-amino-3-carboxy-2-methylpropanenitrile in which the amide nitrogen is replaced by a (1R,3S)-3-carboxy-3-(trimethylsulfonyl)propyl group. It is a potent enterovirus 3C protease inhibitor with EC50 of 180 nM against enterovirus 71 (EV71) and 60 nM against human rhinovirus 14 in a live virus-cell-based assay. It has a role as an antiviral agent, an EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor and an anticoronaviral agent. It is a sulfonamide, a member of 1,3-thiazoles, an organic sulfide, a tertiary alcohol, a secondary alcohol and a tertiary carboxamide." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1C=C(N2CCCC2=O)C(=O)N(C=1)C1CCCC1)Cc1ccccc1
BACE_90
1
null
7.119186
611.67438
3.3829
4
3
12
44
2
2
5
108.25
115.085
158.1582
71.650002
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
1
0
1
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10
0
0
11
3
0
0
3
5
0
1
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
3
0
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
25.648899
0
0
37.978901
3.8099
0
0
3.4684
8.800201
0
-3.8624
0
0
4.6827
0
5.9811
0
0
0
0
0
3.3073
0
3.6773
0
0
17.7586
52.815899
0
0
0
0
47.751701
0
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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
0
0
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0
0
0
0
0
0
0
2.5649
0
0
3.4526
1.27
0
0
1.1561
1.76
0
-3.8624
0
0
4.6827
0
5.9811
0
0
0
0
0
3.3073
0
3.6773
0
0
17.7586
17.605301
0
0
0
0
15.9172
0
0
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0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
232
665
271
598
68
31.61064
1.906137
2.051197
0.177862
7,363
7.783298
38.646107
31
3.076592
0.203799
11,444.999
202.97385
254.9288
98.5
31,669
54,764
55.68182
15
33,420
98,804
334.68182
228
4,694
236
79.714279
6.745752
5.691747
1,313
609
13.840909
2.135331
24.431601
15.171199
11.677316
8.490408
5.230188
3.950195
0.555264
0.316067
0.171725
0.097591
0.051276
0.031602
6,457.7334
488.05688
6.324078
5,400
0.9482
9.5
5.333334
2.840278
2.595556
1.999722
1.13034
0.706703
0.692358
0.585
0.370681
0.197917
0.078431
0.041769
0.037617
0.026663
0.015484
0.009954
0.01049
0.008478
0.005295
0.426803
40,851
107.59215
202.97385
133.12082
0
0
25.25
33
84
0
0
135
0
0
0
42
0
0
162
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
6,173.3867
6,182.5581
6,169.981
7,978.6021
8,497.5225
1.447076
1.445085
1.447532
1.128451
1.062596
17
9
0.888889
1.217576
31.269009
21.096375
19.751461
15.90785
11.72603
9.284228
31.269009
21.096375
19.751461
15.90785
11.72603
8.406564
0.710659
0.439508
0.290463
0.182849
0.114961
0.073101
5.123604
457.36642
35.138969
16.284073
15.523553
13.004671
0.587933
0.337922
0.175647
0.100231
115.08334
0
0
2
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
48
28
28
5
5
1
1
51
-23
0.636364
-1.642857
0.178571
734.08813
1.780932
0
0
0
0
0
0
732.30725
60.872654
109.34258
123.13677
10.921895
64.050812
4.684363
0
0
0
361.07907
18.118513
53.815006
7.226261
54.055416
0
77.538704
37.318661
211.68037
193.81654
23.654478
0
23.859961
6.904104
26.100143
90
[(2R,3S)-3-[[1-cyclopentyl-6-oxo-5-(2-oxopyrrolidin-1-yl)pyridine-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
{ "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." }
FC1(F)CN2C(=NC1)[C@]([NH+]=C2N)(c1cc(ccc1)C#CCOC)c1ccc(OC(F)F)cc1
BACE_92
1
null
7.11
461.4321
2.4538
3
0
6
33
1
1
4
74.050003
89.334999
104.0813
49.860001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
1
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
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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
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0
0
0
0
0
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1
0
3
0
0
8
1
0
2
2
4
0
2
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
2
0
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0
4
0
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0
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0
0
0
0
0
0
3.5648
0
3.2411
0
0
26.4013
-2.2602
0
8.8686
3.6548
7.2428
0
-1.6819
0
9.8863
0
0
0
0
0
0
6.2647
0
2.981
0
0
0
0
0
0
13.5831
0
0
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65.4599
0
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0
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0
0
0
3.5648
0
1.0804
0
0
3.3002
-2.2602
0
4.4343
1.8274
1.8107
0
-0.841
0
9.8863
0
0
0
0
0
0
6.2647
0
2.981
0
0
0
0
0
0
6.7915
0
0
0
16.365
0
0
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0
0
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0
0
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0
0
0
0
0
0
0
0
0
0
0
0
178
597
213
518
57
23.34499
1.867925
2.028758
0.206968
3,045
5.767046
29.993847
26
2.849777
0.201822
1,913.2985
141.71976
171.22314
76
12,819
25,335
37.294765
12
12,971
50,128
184.54546
116
2,262
180
57.37764
6.121068
4.304452
778
369
11.181818
1.625344
17.617605
9.996496
7.560647
5.304351
3.852183
2.477263
0.533867
0.27768
0.142654
0.074709
0.039308
0.019818
2,345.7012
177.28134
3.100718
1,044
0.833041
9
4.444445
3.486111
2.521667
1.528611
1.208209
0.826424
0.543478
0.459074
0.243038
0.25
0.083857
0.06116
0.041339
0.024264
0.022374
0.016866
0.012352
0.011771
0.008101
0.523983
12,878
80.975334
141.71976
101.40472
0
0
20
15
64
0
0
104
0
0
0
12
0
0
76
0
0
0
0
0
0
0
0
0
0
0
0
0
0
52
0
0
0
0
0
0
0
0
0
2,384.0952
2,388.1853
2,380.0671
3,218.6887
3,451.5398
1.97694
1.974181
1.979262
1.530341
1.442518
15
8
0.875
1.556835
23.639618
15.747986
15.043676
11.70439
10.094809
7.88532
23.639618
15.747986
15.043676
11.70439
10.094809
7.685336
0.716352
0.437444
0.283843
0.164851
0.103008
0.064044
4.107141
325.36429
25.8456
10.798497
8.733559
8.457383
0.585554
0.328241
0.186539
0.115848
91.833336
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
33
36
21
23
4
2
0.5
2
44
-21
0.636364
-2
0.095238
504.59668
33.620392
0
0
0
0
0
0
470.97629
49.834618
62.533512
60.705395
8.47844
52.503624
5.065188
36.036945
28.375778
0
201.06319
10.004236
19.458784
54.134605
36.484203
14.337763
25.739992
44.36734
17.986147
215.95212
37.490536
7.340097
0
-7.379991
28.680849
92
None
{ "generated_text": "The molecule is a member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by cyclopropyl, methyl, and 4-methoxyphenyl groups, respectively (the R,R stereoisomer). It exhibits antifungal activity by inhibition of 14alpha demethylase, an enzyme essential for the replication of the mycobacteria. It has a role as an antifungal agent, an antileishmanial agent and an EC 1.14.14.154 (sterol 14alpha-demethylase) inhibitor. It is a member of triazoles, a member of cyclopropanes, an ether, an organofluorine compound, a tertiary alcohol, a member of cyclopropanes and a tertiary amino compound." }
[NH+]=1[C@](N=C(C)C=1N)(C1CC1)c1cc(ccc1)-c1cc(cnc1)C#CC
BACE_94
1
null
7.102373
329.41821
2.4388
2
0
3
25
1
1
4
65.239998
47.084999
87.850197
44.511002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
0
0
0
0
1
1
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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
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
2
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0626
0
3.3788
0
0
25.776501
2.5942
0
8.7197
5.3069
9.676601
0
1.552
0
10.0398
0
0
0
0
0
0
7.5202
5.9465
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.0313
0
3.3788
0
0
3.6824
2.5942
0
4.3599
2.6534
2.4192
0
1.552
0
10.0398
0
0
0
0
0
0
7.5202
5.9465
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
138
301
168
344
42
18.780642
1.986755
2.119596
0.230752
1,471
4.903333
23.814072
22
2.694694
0.228534
69.282036
93.765297
118.70451
52
6,492
9,836
19.4272
9
6,764
15,260
117.68
84
842
98
15.766025
2.108671
1.668215
516
236
9.44
1.4624
14.504793
8.583526
6.69464
5.012753
3.521032
2.282928
0.580192
0.306555
0.163284
0.087943
0.048903
0.025942
1,150
113.20145
3.59287
540
0.919663
6
3.277778
1.986111
1.442222
1.014445
0.448163
0.375071
0.214427
0.165008
0.097749
0.214286
0.086257
0.047288
0.036056
0.026696
0.014939
0.014426
0.009747
0.009706
0.008886
0.4594
5,436
57.862583
93.765297
74.271431
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
1,145.6666
1,146.1873
1,145.7441
1,262.4523
1,294.7333
1.840503
1.839696
1.840383
1.678746
1.639834
12
6
1
1.433838
17.440947
12.120159
11.075248
9.62252
7.711181
5.771526
17.440947
12.120159
11.075248
9.047606
7.711181
5.474116
0.697638
0.432863
0.270128
0.167548
0.1071
0.066758
3.655938
218.517
18.367348
8.792244
6.585034
6.459608
0.584857
0.357605
0.202169
0.118222
51.083332
1
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
25
28
20
20
4
4
1
1
36
-16
0.8
-1.6
0.2
401.85712
38.069756
0
0
0
0
0
0
363.78735
40.302475
47.913269
70.421089
22.76877
17.733082
0
0
28.375778
0
174.34264
0
9.441768
27.804478
0
14.038015
17.159994
55.7575
148.44559
88.265862
25.085007
0
0
3.527008
12.331894
94
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+)." }
O=C1N(C)C(=N[C@@]1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)CC)N
BACE_95
1
null
7.09691
361.40051
0.6334
5
0
4
27
1
1
4
102.29
61.751999
102.5757
46.596001
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
1
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
0
0
0
2
4
0
1
0
1
0
0
0
0
0
0
1
3
1
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.9591
0
2.3055
0
0
28.5509
0
0
0
2.0741
7.5583
0
-0.3928
0
9.2601
0
0
0
0
0
0
6.3373
16.9286
2.7898
0
3.2814
0
0
0
16.221001
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.9795
0
2.3055
0
0
3.1723
0
0
0
1.037
1.8896
0
-0.3928
0
9.2601
0
0
0
0
0
0
6.3373
5.6429
2.7898
0
3.2814
0
0
0
16.221001
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
394
182
426
48
19.879253
1.94012
2.088129
0.224285
1,685
4.80057
25.09445
23
2.596344
0.203908
216.7164
108.01995
129.74266
58.5
7,364
12,416
21.336077
10
7,624
21,251
124.81481
82
1,156
99
26.661777
6.253584
2.502083
534
247
9.148149
1.21262
15.07214
8.583036
6.337244
4.789317
3.046091
2.010397
0.558227
0.286101
0.144028
0.074833
0.038558
0.01971
1,307.6
119.66499
3.061338
900
0.858304
6
4.222222
2.923611
1.701111
1.254167
0.922721
0.493977
0.248457
0.145324
0.049485
0.2
0.09596
0.060909
0.03544
0.026128
0.02197
0.014114
0.009202
0.008548
0.006186
0.47227
5,965
65.248177
108.01995
82.281723
0
0
14.25
123
35
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,312.7024
1,313.7078
1,312.8585
1,551.0787
1,616.342
1.996478
1.995093
1.996264
1.720593
1.659093
12
6
1
1.566112
19.018297
13.057715
11.747521
10.879533
8.261737
6.407233
19.018297
13.057715
11.747521
10.879533
8.261737
5.821167
0.704381
0.435257
0.266989
0.169993
0.104579
0.063274
3.672042
250.68675
20.280001
8.393595
6.5
6.304523
0.587899
0.371216
0.205686
0.118935
61.75
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
30
22
22
4
4
1
1
40
-18
0.814815
-1.636364
0.181818
418.55029
0
0
0
0
0
0
0
418.55029
42.385132
28.213524
132.00191
43.68758
18.911983
13.263793
0
0
0
140.08636
0
32.578724
28.590353
11.977283
0
25.739992
23.488304
121.89202
118.93403
44.097675
3.271739
7.98017
0
0
95
(5S)-2-amino-5-(1-ethylpyrazol-4-yl)-3-methyl-5-(3-pyrimidin-5-ylphenyl)imidazol-4-one
{ "generated_text": "The molecule is a member of the class of imidazopyridines that is 4,5-dihydro-1H-imidazo[4,5-c]pyridine which is substituted at positions 1, 2, and 6 by ethyl, amino, and pyridin-4-yl groups, respectively (the 1R,2R stereoisomer). It is an antimitotic alkaloid isolated from the marine sponge Pseudoceratina. It has a role as a metabolite and an antimitotic. It is a member of imidazopyridines, a pyridine alkaloid, a member of pyridines and a primary amino compound." }
O1c2c(cc(cc2)-c2cc(ccc2)C#N)[C@]2(N=C(N)N(C)C2=O)CC1(C)C
BACE_97
1
null
7.026872
360.40909
2.6265
4
0
2
27
1
1
4
91.709999
63.668999
101.6118
45.965
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
7
0
0
1
2
5
0
2
0
1
0
0
0
0
1
0
1
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
12.6279
0
2.1347
0
0
23.269199
0
0
3.0175
2.4252
9.2964
0
0.8478
0
9.3966
0
0
0
0
10.6876
0
6.6206
0
2.9319
0
0
0
0
0
16.5173
8.837
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2093
0
2.1347
0
0
3.3242
0
0
3.0175
1.2126
1.8593
0
0.4239
0
9.3966
0
0
0
0
10.6876
0
6.6206
0
2.9319
0
0
0
0
0
16.5173
8.837
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
386
189
416
51
19.186106
1.840909
2.035205
0.2283
1,678
4.780627
25.004404
26
2.509362
0.204534
1,126.1749
109.35252
129.66862
58
7,294
12,219
20.773663
12
7,483
20,681
124.2963
86
1,034
103
30.978874
6.124036
2.334558
519
241
8.925926
1.278464
15.484046
8.732803
7.636524
5.125442
3.825558
2.453069
0.573483
0.291093
0.162479
0.078853
0.042984
0.022301
1,187.6952
108.69191
2.86619
1,050
0.87328
8.5
4.444445
3.548611
2.485
1.608333
0.718458
0.583369
0.33738
0.279383
0.147844
0.283333
0.094563
0.069581
0.050714
0.03422
0.019418
0.020835
0.012976
0.013969
0.01232
0.599608
5,993
66.407356
109.35252
79.513008
0
0
14
36
43
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,326.131
1,326.8147
1,326.2853
1,570.4066
1,628.3573
1.991116
1.990137
1.990883
1.688707
1.632413
11
6
0.833333
1.572064
19.396976
12.754786
12.748141
10.75736
9.01557
6.837056
19.396976
12.754786
12.748141
10.75736
9.01557
6.637072
0.718407
0.42516
0.271237
0.165498
0.101299
0.06321
3.585115
255.61693
20.280001
7.35627
5.757785
5.525376
0.608245
0.36513
0.201037
0.120441
63.666668
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
30
20
22
4
2
0.5
2
42
-20
0.740741
-2
0.1
419.55734
0
0
0
0
0
0
0
419.55734
50.678848
49.363106
63.437569
9.751966
36.015522
5.065188
0
0
0
205.24516
9.751966
30.791382
9.706819
18.7297
0
25.739992
58.844093
139.94521
94.439529
20.071724
3.556777
7.98017
0
0
97
3-[(4R)-2'-amino-1',2,2-trimethyl-5'-oxospiro[3H-chromene-4,4'-imidazole]-6-yl]benzonitrile
{ "generated_text": "The molecule is a cyclic ketone that is cyclohexanone in which the hydrogens at position 5 are replaced by amino groups, whilst those at position 6 are replaced by cyano groups. It is a cyclic ketone, a nitrile and a primary amino compound. It derives from a cyclohexanone." }
O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1c2c(n(c1)C(=O)N(CCCC)CCCC)cccc2)Cc1ccccc1
BACE_98
1
null
7.026872
599.78278
5.8397
4
3
16
44
2
2
4
100.41
95.501999
171.7834
80.000999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3
0
9
0
0
14
2
0
0
2
4
2
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
1
2
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
13.8541
0
27.1092
0
0
54.0303
2.6087
0
0
2.8878
10.0287
4.442
0
0
0
5.1218
0
6.1962
0
0
0
0
0
4.5103
0
3.5571
0
0
18.082899
37.7159
8.149
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.618
0
3.0121
0
0
3.8593
1.3043
0
0
1.4439
2.5072
2.221
0
0
0
5.1218
0
6.1962
0
0
0
0
0
4.5103
0
3.5571
0
0
18.082899
18.858
8.149
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
218
519
252
522
67
31.205173
1.913044
2.032382
0.179014
7,516
7.945032
38.79055
24
3.345938
0.20861
4,059.1841
198.96344
255.67815
94
31,409
47,096
61.73967
12
32,220
71,706
341.63635
235
4,692
270
43.517056
6.894854
2.14044
1,414
675
15.340909
2.235537
26.245302
15.814692
11.32371
7.998096
5.325038
3.407623
0.596484
0.336483
0.18264
0.098742
0.05325
0.029376
6,721.7124
385.08936
6.272086
1,044
1.009448
7
4.222222
3.201389
2.410556
1.580278
1.178957
0.809984
0.735993
0.477824
0.333337
0.148936
0.0681
0.047782
0.035449
0.021948
0.015719
0.010946
0.010082
0.006826
0.005128
0.365789
42,703
104.40316
198.96344
133.52856
0
0
23.5
34
102
0
0
0
0
0
0
54
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6,301.9883
6,309.7798
6,303.2544
8,234.375
8,749.0977
1.660711
1.65864
1.66038
1.276471
1.202285
20
10
1
1.391598
31.312979
21.443422
18.007128
15.106531
11.875837
8.665967
31.312979
21.443422
18.007128
15.106531
11.875837
8.428968
0.711659
0.456243
0.290438
0.1865
0.118758
0.075937
5.148515
440.46301
36.829334
19.732571
16.111383
16.51676
0.5579
0.328475
0.180422
0.10595
95.5
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
47
21
23
4
2
0.5
2
44
-21
0.477273
-2
0.095238
823.85199
1.780932
0
0
0
0
0
0
822.07111
90.97316
128.17847
97.218269
21.378819
9.047772
5.065188
4.298225
0
0
467.69214
28.171394
35.318058
7.48396
0
0
115.31015
41.449295
271.85214
250.05069
23.654478
0
15.87979
0
34.682064
98
[(2R,3S)-3-[[1-(dibutylcarbamoyl)indole-3-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation that is the conjugate acid of equimolar amounts of cyclohexyl-N-(1,2,3-trimethylpiperazin-1-yl)-N-methylpiperazine, obtained by protonation of the tertiary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a cyclohexyl-N-(1,2,3-trimethylpiperazin-1-yl)-N-methylpiperazine." }
Clc1ccc(nc1)C(=O)Nc1cc([C@]2([NH+]=C(N)[C@@H]3[C@H](C2)C3)C)c(F)cc1
BACE_99
1
null
7.017729
373.83179
1.0624
2
1
3
26
3
3
4
81.980003
61.195999
94.5252
44.549
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
1
0
0
1
0
0
0
0
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
2
0
0
6
2
0
0
2
5
0
1
0
1
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
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
4.7243
0
5.8494
0
0
17.524099
4.2775
0
0
3.4412
7.2202
0
1.4322
0
10.2155
0
0
4.6025
0
0
0
0
5.2628
0
0
0
0
0
0
14.8931
0
0
0
0
18.2791
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6.9221
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.7243
0
2.9247
0
0
2.9207
2.1387
0
0
1.7206
1.444
0
1.4322
0
10.2155
0
0
4.6025
0
0
0
0
5.2628
0
0
0
0
0
0
14.8931
0
0
0
0
18.2791
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6.9221
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
146
360.60495
176
367.11111
43
18.898424
1.890909
2.06858
0.230031
1,716
5.28
24.952364
24
2.738149
0.238794
302.40372
97.981598
126.46438
56.833332
7,631
12,094.667
21.307692
11
8,072
19,899.111
132
96
936
104
35.332767
6.542126
2.046931
591
268
10.307693
1.538462
14.221757
8.490269
7.229255
5.110049
3.809914
2.418679
0.546991
0.292768
0.164301
0.08965
0.050799
0.028794
1,349.7451
128.02238
4.288155
612
0.878304
7.5
4.333334
2.597222
1.831667
1.024445
0.658866
0.469636
0.287226
0.190316
0.192535
0.258621
0.105691
0.060401
0.048202
0.030131
0.02059
0.017394
0.012488
0.008651
0.012033
0.562167
6,881
60.08567
97.981598
80.274704
0
0
13.666667
35
21
0
0
23
33
0
0
0
0
0
7
6
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11
0
0
0
0
0
0
0
0
1,337.3414
1,350.1957
1,336.345
1,727.8599
1,832.2095
1.729051
1.717229
1.729967
1.356204
1.282357
13
7
0.857143
1.354265
18.974327
12.642668
12.60324
10.18398
8.364314
5.902419
18.474327
12.353992
12.194992
9.456472
8.197647
5.57494
0.710551
0.426
0.277159
0.17512
0.109302
0.067987
3.757431
226.77008
19.702196
8.821032
7.394616
6.684373
0.606914
0.355796
0.187216
0.106632
63.694443
1
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
29
19
21
4
2
0.5
2
40
-19
0.730769
-2
0.105263
401.36041
5.244615
0
0
0
0
0
0
396.11581
40.724373
37.363598
95.613304
10.921895
2.646255
12.281507
4.699446
0
17.775217
179.33484
0
30.791382
38.982903
0
0
26.907076
45.942348
128.97832
67.444122
40.487206
-5.536391
7.340097
7.691464
12.331894
99
None
{ "generated_text": "The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of clomipramine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a clomipramine." }
S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)C(=O)c1ccccc1)C
BACE_100
1
null
7.008774
536.66241
2.8558
4
3
12
38
2
3
4
128.77
91.584999
142.38519
68.043999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2
0
3
0
0
13
3
0
0
2
5
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.0287
0
8.7175
0
0
45.4245
5.1588
0
0
1.8315
9.2437
0
0
0
0
5.2173
0
5.8697
0
0
0
0
0
2.8966
0
0
0
0
17.3986
66.949303
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.877
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5143
0
2.9058
0
0
3.4942
1.7196
0
0
0.9158
1.8487
0
0
0
0
5.2173
0
5.8697
0
0
0
0
0
2.8966
0
0
0
0
17.3986
16.737301
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
-2.877
0
0
0
0
0
0
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
493.02368
229
418.76923
58
26.640825
1.861225
2.015917
0.193743
4,726
6.722617
34.113949
26
2.889358
0.201696
9,578.3135
165.54378
208.85706
81.166664
20,139
31,454.076
42.263157
13
20,936
50,725.539
248.73685
169
3,030
165
58.198471
6.533437
5.35907
967
455
11.973684
1.612188
21.877909
13.341507
10.577147
7.312425
4.674855
2.797501
0.575734
0.325403
0.182365
0.102992
0.054998
0.030081
4,169.1665
275.16718
4.843525
648
0.976208
9
4.722222
2.534722
1.990556
1.826389
1.310295
0.789895
0.729167
0.542515
0.373731
0.219512
0.085859
0.043702
0.034922
0.028098
0.019269
0.011789
0.011393
0.009042
0.007187
0.463587
22,468
90.223511
165.54378
121.81675
0
0
20.527779
18
88
17
0
0
0
0
0
70
23
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3,809.7813
3,913.6868
3,810.2424
4,790.2627
4,919.3882
1.780237
1.73743
1.780021
1.427503
1.387436
15
8
0.875
1.44268
27.535881
19.007549
18.52075
14.281596
10.389349
7.169304
27.285881
18.113213
17.110067
12.905817
9.967754
6.79445
0.71805
0.441786
0.295001
0.189791
0.117268
0.073853
4.650334
369.63202
31.435986
16.219259
13.819818
13.417589
0.590445
0.333775
0.162445
0.092914
92.638885
1
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
38
41
21
21
4
4
1
1
38
-17
0.552632
-1.619048
0.190476
645.42664
44.714607
0
0
0
0
0
0
600.71204
42.20031
94.088631
125.61619
42.933678
9.718899
4.684363
0
0
0
326.18454
18.41943
35.876671
6.779002
33.175568
0
85.799973
32.550571
176.02522
193.18365
17.708305
5.364648
15.87979
0
24.663788
100
None
{ "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)c(O)cc2)C)CN1C)c1cc(F)ccc1
BACE_101
1
null
7
478.59991
1.3719
3
1
5
33
3
4
4
82.900002
79.834999
124.0504
56.555
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
1
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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182
449.02368
219
366.38461
59
22.769625
1.8
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28
2.922697
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14
14,163
35,872.152
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142
1,788
142
50.141163
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5.563839
833
391
11.848485
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0.187836
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2,440.8
184.46864
4.368642
1,080
0.990214
10.5
5.111111
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1.646111
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0.591164
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0.267508
0.267832
0.291667
0.092929
0.074976
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0.028381
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0.016421
0.015347
0.00836
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0.603118
14,930
80.723747
140.15825
105.90108
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18.277779
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71
7
0
18
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51
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2,607.4285
2,682.5266
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1.254469
1.197765
15
8
0.875
1.427108
24.215891
16.303186
16.872881
13.677886
11.462852
8.772285
23.965891
15.514511
15.560295
12.320069
10.32527
7.465549
0.726239
0.430959
0.282914
0.168768
0.10536
0.067257
4.11317
321.19873
26.502689
10.433482
8.508337
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0.605468
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0.190014
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79.388885
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1
3
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0
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0
0
0
0
0
0
0
0
0
33
36
22
23
4
3
0.75
1.333333
43
-20
0.666667
-1.818182
0.136364
585.2027
-3.499548
0
0
0
0
0
0
588.70221
68.337051
57.181698
70.701874
9.751966
2.646255
20.494913
0
0
17.775217
338.31369
22.638645
0
17.775217
33.433266
-0.619862
17.159994
73.817162
232.2424
143.87569
21.986883
0
10.561397
0
12.331894
101
4-[[(5R,7S)-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2lambda6-thia-1,3-diaza-8-azoniaspiro[4.5]decan-8-yl]methyl]-2-propan-2-yloxyphenol
{ "generated_text": "The molecule is a sulfonium compound that is the S-adenosyl derivative of adenosine. It has a role as an anti-inflammatory agent, an antioxidant, a cardiovascular drug, a vitamin K antagonist and a bone density conservation agent. It is a member of adenosines, an organic sulfide, a sulfonium compound, an organic cation and a fluorophenol. It derives from an adenosine. It is a conjugate acid of a sulfonid(1-)." }
S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1
BACE_103
0
null
6.950782
668.8631
4.6362
6
4
21
47
3
4
3
156.02
111.751
180.7303
82.936996
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13.7111
0
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18.433399
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0
226
579.02368
253
472.61539
67
31.780539
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8,932
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40.888519
22
3.300369
0.200234
49,664.574
214.79182
278.12762
101.16666
36,706
56,911.383
68.392029
12
37,143
88,722.766
380.08511
251
6,067
303
71.227638
6.876648
5.659081
1,489
724
15.404255
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27.937426
16.931923
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3.775686
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8,462
306.29431
6.031961
216
1.036648
10
4.666667
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1.583333
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0.427934
51,318
109.48492
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150.14566
0
0
26.527779
14
117
15
0
0
0
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0
160
36
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7,379.9731
7,766.9185
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10,287.747
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2.034797
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1.413392
20
10
1
1.690076
34.322491
23.464844
20.877691
16.141817
12.792553
9.006942
34.072491
22.643728
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11.69401
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0.305894
0.198036
0.129933
0.087785
5.317862
462.66821
41.916897
23.139626
20.209959
20.637049
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0
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3
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0
0
0
0
0
0
0
0
0
0
0
47
49
18
18
3
3
1
1
33
-15
0.382979
-1.666667
0.166667
890.4939
1.780932
0
0
0
0
0
0
888.71301
85.035225
141.62471
130.57611
19.503931
7.938765
5.065188
0
0
0
500.75
28.171394
34.469303
58.512768
0
0
132.47014
35.515553
235.09373
281.01932
34.010311
0
16.168497
0
35.062889
103
[(2R,3S)-3-[[(2S)-3-heptan-4-ylsulfonyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-hydroxy-4-phenylbutyl]-[(3-methoxyphenyl)methyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the isobutyl group of tetrahydrofolic acid. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a tetrahydrofolic acid." }
S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C
BACE_105
0
null
6.89279
1,034.3949
5.3263
10
6
24
72
10
11
5
258.10001
171.748
273.1586
109.33
0
0
0
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1
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1
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0
1
0
0
0
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1
0
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1
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1
0
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0
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1
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0
7
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25
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14
0
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7
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5
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1
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1
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0
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0
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0
0
33.430199
0
82.680397
0
0
0
25.663
0
0
13.0749
0
0
0
0
0
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34.029099
0
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8.8352
0
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0
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20.3447
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0
4.7757
0
3.3072
0
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1.8331
0
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0
0
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6.8058
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4.4176
0
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20.3447
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0
0
364
860.02368
417
710.61536
112
48.141941
1.781443
1.951578
0.144125
29,346
11.48122
57.038296
41
3.815314
0.185023
22,000,000,000
397.09848
481.38101
157.16667
122,323
178,249.84
129.95833
25
126,525
267,528.16
815.16669
581
16,860
578
137.66026
7.336823
5.374387
3,404
1,625
22.569445
3.275849
44.891804
28.334517
23.558498
16.812365
12.451345
7.475753
0.623497
0.372823
0.22225
0.130328
0.079308
0.042964
27,712.6
1,301.4445
11.01284
6,480
1.118468
17.5
8.222222
5.430555
5.036666
3.406389
2.741995
1.89066
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0.025421
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238,324
182.88312
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0
0
41.027779
204
774
75
0
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676
131
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26,909.754
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34,908.906
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1.350372
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1.044253
0.989832
29
15
0.933333
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52.949368
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24.311066
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6.78173
868.15771
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31.331779
27.293423
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72
76
29
29
5
5
1
1
53
-24
0.402778
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0
0
0
0
0
0
0
1,449.3143
217.33768
16.868656
273.97345
9.751966
0
0
0
0
0
931.38257
26.390463
139.12636
20.6798
33.795429
0
78.453156
71.7948
865.47333
98.441208
50.729443
0
56.069351
8.360995
0
105
None
{ "generated_text": "The molecule is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an oligopeptide." }
S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1
BACE_106
0
null
6.853872
565.71039
3.5256
2
3
6
39
3
4
5
91.389999
98.667999
147.09039
64.621002
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
0
1
0
1
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0
1
0
1
0
0
0
0
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0
0
1
1
0
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1
0
0
0
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0
0
0
0
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0
0
0
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3
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9
0
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6
3
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6
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3
0
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1
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0
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3
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0
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0
0
0
15.1719
0
19.471001
0
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24.8197
4.1152
0
0
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14.1552
0
1.423
0
0
5.0986
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18.062799
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0
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0
0
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0
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0
0
5.0986
0
5.6748
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18.062799
18.1422
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19.1833
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0
0
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0
0
0
222
533.02368
264
430.46155
68
27.21619
1.813954
2.00943
0.191684
5,323
7.183536
35.061531
36
3.211201
0.216495
45,380.387
175.43512
218.01129
85.166664
23,023
35,964.539
44.999344
17
24,262
58,501.539
272.97437
194
3,080
181
74.942932
7.155654
5.181749
1,180
545
13.974359
2.234057
23.242174
14.589984
13.864143
9.716179
7.211919
4.939414
0.595953
0.339302
0.203884
0.114308
0.066164
0.036588
4,173.8735
353.97659
5.849687
6,264
1.017906
14
6.222222
3.854167
3.517222
1.805556
1.254739
1.067708
0.922643
0.610008
0.292319
0.325581
0.091503
0.056679
0.057659
0.030603
0.021633
0.018409
0.015125
0.011296
0.006644
0.62849
28,397
97.397034
175.43512
122.37105
0
0
21.527779
9
37
11
0
47
0
0
0
12
6
0
93
0
0
0
0
0
29
0
0
0
0
0
0
0
0
18
0
0
0
0
0
0
0
0
0
4,560.0806
4,656.3921
4,556.3862
5,335.0479
5,474.7686
1.405368
1.3732
1.406172
1.21614
1.191947
18
9
1
1.204506
28.466969
19.017536
20.796925
15.422382
12.631419
10.265082
28.216969
18.163982
19.510693
14.607608
11.60139
9.083796
0.723512
0.422418
0.286922
0.171854
0.106435
0.069875
4.632823
403.83783
30.77059
11.436426
10.831809
9.02322
0.620472
0.340147
0.16925
0.106081
98.222221
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
39
43
26
28
5
3
0.6
1.666667
53
-25
0.666667
-1.923077
0.115385
674.80121
1.780932
0
0
0
0
0
0
673.02026
73.445465
51.108929
83.46241
-1.273525
10.58502
5.680174
36.036945
4.684363
17.775217
393.2962
18.41943
6.779002
87.60759
0
0
65.23716
30.613409
272.02954
136.07368
26.462772
0
6.914803
0
24.663788
106
(3-tert-butylphenyl)methyl-[(3R,4S,5S)-4-hydroxy-1,1-dioxo-5-[(4',4',7-trifluorospiro[1,2-dihydroindole-3,1'-cyclohexane]-5-yl)methyl]thian-3-yl]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)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1
BACE_108
0
null
6.823909
545.71057
3.5398
5
3
10
38
4
5
4
129.13
90.084
145.7619
65.193001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
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0
1
1
1
0
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0
0
0
0
1
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0
0
0
0
0
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0
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
3
0
8
0
0
7
5
0
0
1
5
0
0
0
0
1
0
0
0
0
0
0
0
1
0
0
0
0
2
3
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
14.5366
0
19.570601
0
0
28.823299
8.262
0
0
0.9375
13.3335
0
0
0
0
5.1213
0
0
0
0
0
0
0
3.8563
0
0
0
0
33.497002
52.026199
7.9021
0
0
0
0
0
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0
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0
0
0
0
-2.2858
0
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0
0
0
0
0
0
4.8455
0
2.4463
0
0
4.1176
1.6524
0
0
0.9375
2.6667
0
0
0
0
5.1213
0
0
0
0
0
0
0
3.8563
0
0
0
0
16.748501
17.3421
7.9021
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-2.2858
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0
0
0
0
0
0
200
467.02368
233
392.46155
60
26.353144
1.831325
2.000713
0.194798
5,194
7.388336
34.633091
27
3.254543
0.228652
17,431.771
162.93163
212.43475
81.666664
21,965
33,283.539
48.144043
14
22,686
51,706
273.36841
194
3,016
191
57.9664
5.930167
5.07528
1,177
556
14.631579
2.368421
22.844149
14.274146
11.914783
8.415761
6.238678
4.109535
0.601162
0.34815
0.201945
0.113727
0.068557
0.039515
4,339.6333
286.41806
6.232932
1,080
1.04445
10
4.888889
3.416667
2.636111
1.486389
1.08907
0.792552
0.669942
0.467191
0.313948
0.243902
0.082863
0.056944
0.047073
0.025627
0.019106
0.013904
0.012884
0.009733
0.007135
0.512038
28,435
90.055206
162.93163
121.51351
0
0
20.777779
10
81
12
0
0
0
0
0
120
35
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4,406.5728
4,518.1885
4,406.9629
5,261.021
5,374.2778
1.549087
1.505989
1.548968
1.309946
1.287398
19
10
0.9
1.315558
27.699018
18.911236
18.507137
14.307216
11.605837
9.055674
27.449018
18.057682
17.220905
13.492441
10.575808
7.82738
0.722343
0.440431
0.29188
0.18233
0.116218
0.079064
4.667971
365.77194
31.435986
14.111821
12.921214
11.674184
0.590758
0.336954
0.176639
0.103596
89.638885
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
38
41
23
23
4
4
1
1
42
-19
0.605263
-1.652174
0.173913
694.52271
1.780932
0
0
0
0
0
0
692.74176
70.011948
74.785728
109.16043
10.456923
10.58502
5.065188
0
0
0
414.45746
44.557621
0
52.438725
0
0
73.817162
36.184734
249.36935
175.96883
10.746737
0
16.376654
0
35.062889
108
[(3R,4S,5S)-4-hydroxy-5-[[4-hydroxy-3-[[(4S)-2-oxo-3-propyl-1,3-oxazolidin-4-yl]methyl]phenyl]methyl]-1,1-dioxothian-3-yl]-[(3-propan-2-ylphenyl)methyl]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." }
S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C
BACE_109
0
null
6.806875
673.92767
2.7214
9
6
13
45
6
6
1
225.56
111.582
180.0517
70.861
0
0
0
0
0
0
0
1
0
1
0
1
0
1
0
0
1
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8
0
8
0
2
0
7
0
0
5
0
0
1
0
0
0
0
5
0
0
0
0
0
0
0
0
0
0
1
5
1
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
0
0
0
0
0
0
37.662601
0
21.933001
0
8.87
0
9.0069
0
0
7.1446
0
0
0.9234
0
0
0
0
29.933201
0
0
0
0
0
0
0
0
0
0
18.458401
92.387199
8.7627
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.1646
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
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0
0
0
0
4.7078
0
2.7416
0
4.435
0
1.2867
0
0
1.4289
0
0
0.9234
0
0
0
0
5.9866
0
0
0
0
0
0
0
0
0
0
18.458401
18.4774
8.7627
0
0
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0
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0
0
0
0
0
0
0
0
0
0
0
3.5823
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
210
538.88892
230
469.33334
65
27.046291
1.651376
1.823994
0.192285
8,420
8.505051
39.804512
18
3.475296
0.221735
30,794,364
199.52965
265.69244
99.5
32,862
50,409.332
64.632095
14
31,554
73,501.555
374.22223
265
4,915
318
75.23513
6.150693
2.404829
1,543
786
17.466667
2.678519
28.066206
15.72072
12.669447
6.847455
4.184319
2.566187
0.623693
0.349349
0.211157
0.105345
0.057319
0.0329
7,292.2666
0
7.047829
15
1.048048
11.5
5.333334
3.375
2.72
1.944444
1.346939
1.21875
0.809799
0.524691
0.449752
0.255556
0.088889
0.051923
0.03726
0.024929
0.016837
0.014863
0.011569
0.008745
0.008031
0.51057
52,398
102.52382
199.52965
142.61086
0
0
27.138889
78
263
75
0
0
0
0
0
192
111
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
7,378.9644
7,645.9912
7,380.3809
10,106.375
10,597.572
3.309084
3.177793
3.308497
2.434839
2.33798
23
12
0.916667
2.89666
34.863232
22.049639
20.507719
14.348833
11.083278
7.985406
34.156124
21.049639
19.511938
13.273918
9.920829
6.870601
0.759025
0.46777
0.325199
0.204214
0.135902
0.088085
4.935576
417.60413
44.02174
23.413061
19.10124
22.904081
0.574788
0.304721
0.148226
0.07638
111.58334
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
45
45
15
15
1
1
1
1
29
-14
0.333333
-1.866667
0.066667
947.87476
0
0
0
0
0
0
0
947.87476
140.1859
36.296635
179.98
9.751966
0
0
0
0
0
581.66022
16.638498
95.063309
38.275341
34.737038
0
54.549549
57.591911
487.71692
62.614742
50.17931
0
40.109009
0
10.399104
109
tert-butyl N-[(3R,6S,9R,13E)-3-[(1S,3R)-4-[[(2S)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-hydroxy-3-methyl-4-oxobutyl]-6-methyl-5,8-dioxo-1,11-dithia-4,7-diazacyclopentadec-13-en-9-yl]carbamate
{ "generated_text": "The molecule is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organosulfur heterocyclic compound and a semisynthetic derivative. It derives from a lincomycin." }
O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3
BACE_110
0
null
6.769551
367.48459
3.7266
3
0
3
27
4
5
5
67.919998
55.334
104.0114
44.320999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
0
0
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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
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0
0
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0
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3
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6
0
0
3
3
0
0
2
3
0
2
0
1
0
0
0
0
0
0
1
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1
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0
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1
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0
0
12.488
0
20.6838
0
0
12.1655
8.1237
0
0
3.4071
7.7075
0
2.2667
0
10.1515
0
0
0
0
0
0
7.6592
0
3.4331
0
0
0
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18.269699
8.2562
0
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0
4.1627
0
3.4473
0
0
4.0552
2.7079
0
0
1.7036
2.5692
0
1.1334
0
10.1515
0
0
0
0
0
0
7.6592
0
3.4331
0
0
0
0
0
18.269699
8.2562
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0
0
0
162
324
207
354
56
20.284718
1.928572
2.119724
0.222032
1,522
4.336182
24.50736
30
2.389173
0.182381
368.61768
114.54246
127.02853
57.5
6,869
9,767
17.750343
13
7,240
14,393
112.74074
72
1,100
104
26.09507
6.719614
2.126116
484
216
8
1.037037
16.495016
10.169742
9.426868
7.858408
7.038271
4.429449
0.610927
0.328056
0.188537
0.1034
0.063984
0.033056
1,095.7667
131.48746
2.305055
3,840
0.984168
8.5
4.888889
4.041667
2.025
1.518056
1.200136
0.580747
0.252968
0.076875
0.037037
0.274194
0.097778
0.072173
0.0375
0.028112
0.025535
0.018734
0.01488
0.009609
0.012346
0.578515
4,859
70.049782
114.54246
80.275063
0
0
13.25
6
30
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0
7
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0
1,316.369
1,317.0062
1,316.5084
1,536.3511
1,589.045
1.772242
1.771449
1.772079
1.5554
1.511878
10
5
1
1.545756
18.974327
12.881796
12.72304
11.783969
10.479172
7.302693
18.974327
12.881796
12.72304
11.783969
10.479172
7.102709
0.702753
0.415542
0.254461
0.155052
0.095265
0.05506
3.546311
276.14389
18.992716
6.5
4.77551
4.572321
0.612963
0.389928
0.222041
0.126751
55.333332
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
31
21
25
5
1
0.2
5
49
-24
0.777778
-2.285714
0.047619
463.91272
0
0
0
0
0
0
0
463.91272
70.807533
12.655202
45.990231
9.751966
14.999329
5.065188
0
0
0
304.64328
9.751966
30.791382
9.706819
0.447259
0
17.159994
46.368366
247.85429
70.223984
20.071724
3.556777
7.98017
0
0
110
(5S)-5-(1-adamantyl)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methylimidazol-4-one
{ "generated_text": "The molecule is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by hydroxy and methyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a member of guanidines, a member of benzenes, a carboxamidine and a pyrrolidinone." }
O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1
BACE_112
0
null
6.744728
493.6608
2.4304
3
4
11
36
2
2
4
98.279999
77.500999
142.3886
62.868999
0
0
0
0
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0
0
1
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1
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0
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11
0
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8
3
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2
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0
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1
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0
0
0
0
0
0
0
0
0
0
4.647
0
33.788101
0
0
31.560301
5.7816
0
0
2.915
9.9899
0
0
0
0
5.663
0
12.3836
0
0
0
0
0
3.6694
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0
0
0
18.1616
34.9034
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4.647
0
3.0716
0
0
3.945
1.9272
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0
1.4575
2.4975
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0
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5.663
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6.1918
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3.6694
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18.1616
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0
0
0
0
0
0
0
182
403
209
403
52
26.235361
1.963636
2.072509
0.195234
4,235
6.722222
32.869553
22
2.939012
0.214018
317.32477
150.94421
195.8597
77
18,153
26,166
40.277779
10
18,984
38,804
235.27777
161
2,674
172
37.553429
6.49714
2.006794
921
431
11.972222
1.75463
21.417301
13.586973
10.154342
7.386085
5.078229
3.046299
0.594925
0.348384
0.195276
0.11191
0.064281
0.034617
3,710.5
257.9696
5.042008
1,080
1.045152
6.5
3.333333
1.8125
1.805556
1.388611
0.861179
0.587727
0.501386
0.30125
0.222326
0.166667
0.064103
0.034856
0.035403
0.024362
0.014353
0.010311
0.00946
0.005684
0.004447
0.365198
20,297
83.711487
150.94421
108.76125
0
0
19
36
66
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0
0
0
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0
22
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0
0
3,627.0715
3,631.1614
3,627.7151
4,605.2222
4,869.2158
1.60725
1.605434
1.606966
1.269559
1.201587
15
8
0.875
1.376035
25.329851
17.529209
15.225483
12.507751
9.686974
6.780143
25.329851
17.529209
15.225483
12.507751
9.686974
6.39406
0.703607
0.449467
0.292798
0.189511
0.12262
0.077037
4.61487
336.42154
28.994083
14.963017
14.107988
12.051083
0.566832
0.326596
0.176091
0.099822
77.5
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
36
39
23
23
4
4
1
1
42
-19
0.638889
-1.652174
0.173913
679.72058
1.780932
0
0
0
0
0
0
677.93964
75.912781
85.278481
111.25114
0
5.003803
9.368727
0
0
0
392.90561
18.41943
42.655674
7.226261
0
0
57.655075
61.258751
285.93558
130.53203
27.514008
0
23.859961
0
24.663788
112
cyclohexyl-[(2R,3S)-3-[[3-(ethylamino)-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-hydroxy-4-phenylbutyl]azanium
{ "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(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C
BACE_114
0
null
6.723538
991.26422
2.5772
12
7
27
70
9
9
3
287.17999
177.332
259.50891
103.695
0
0
0
0
0
0
0
1
0
1
0
0
0
1
0
0
1
0
0
0
0
1
0
0
1
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0
0
0
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1
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1
1
1
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0
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9
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19
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13
0
0
9
0
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0
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1
0
0
4
0
0
0
0
0
3
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0
2
9
1
0
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0
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0
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0
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0
0
42.459202
0
59.446899
0
0
0
18.9403
0
0
14.1023
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0
0
0
10.1021
0
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26.2183
0
0
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12.9562
0
0
0
0
36.005001
180.6012
8.3384
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4.7177
0
3.1288
0
0
0
1.4569
0
0
1.5669
0
0
0
0
10.1021
0
0
6.5546
0
0
0
0
0
4.3187
0
0
0
0
18.002501
20.066799
8.3384
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0
0
342
904
391
783
110
44.100838
1.693548
1.877633
0.150583
26,758
11.079917
55.630768
34
3.713102
0.183216
3,790,000,000,000
381.8949
463.57172
156
108,039
171,695
119.08653
25
108,125
272,158
764.51428
545
15,366
495
143.62633
7.240938
2.78949
3,030
1,491
21.299999
3.034286
43.336483
25.731165
20.899891
14.369227
9.837228
6.18083
0.619093
0.357377
0.21111
0.118754
0.070266
0.038873
26,149.867
639.85883
10.82554
180
1.072132
16.5
9.111112
5.555555
5.032222
3.482778
2.619546
1.968785
1.549036
1.158742
1.004081
0.229167
0.092031
0.050505
0.041589
0.025609
0.018319
0.013768
0.011065
0.008458
0.007784
0.490509
209,155
175.41762
381.8949
208.93127
0
0
42
273
998
0
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0
841
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0
0
24,526.982
24,559.873
24,532.205
32,471.662
34,608.113
1.948792
1.946163
1.948379
1.476832
1.386436
27
14
0.928571
1.791164
52.40432
32.96032
30.18981
23.351357
16.98041
12.323068
52.40432
32.96032
30.18981
23.351357
16.98041
11.936985
0.748633
0.457782
0.304948
0.192986
0.121289
0.077513
6.448527
819.578
64.288193
32.553413
25.603968
29.897144
0.582738
0.332924
0.166045
0.092914
177.33333
0
0
1
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0
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0
70
72
17
17
3
3
1
1
31
-14
0.242857
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0.176471
1,433.7494
0
0
0
0
0
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1,433.7494
225.8008
33.276997
310.2392
9.751966
0
0
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854.68048
43.028961
181.07707
22.45188
0
0
85.716515
66.315086
762.23724
123.11263
61.231018
7.98017
72.237846
8.360995
0
114
None
{ "generated_text": "The molecule is a cyclodepsipeptide isolated from Streptomyces and Kitasatospora and has been shown to exhibit antimicrobial and antineoplastic activity. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a member of benzamides, a cyclodepsipeptide and a member of phenols." }
S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C
BACE_115
0
null
6.721246
515.75262
0.2348
6
5
7
34
6
6
2
174.74001
78.165001
139.1727
55.469002
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1
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14.2695
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29.9412
0
9.174501
0
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0
0
5.2864
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5.0649
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18.3606
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17.8591
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4.7565
0
2.9941
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4.5873
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1.5616
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5.0649
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17.8591
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3.8343
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0
160
353.88889
179
311
51
22.364161
1.789474
1.930481
0.211458
3,721
6.632799
31.490993
15
3.23101
0.227756
6,329.0752
137.01685
182.55771
74
15,092
21,229.666
33.97924
9
14,898
29,073.555
218.88235
157
2,104
200
47.387897
5.934475
2.19671
942
463
13.617647
2.088235
20.755674
12.572106
9.267073
6.317693
4.116904
2.465292
0.610461
0.359203
0.205935
0.116994
0.06749
0.037928
2,954.3596
74.38562
4.867322
89
1.077609
6
4
2.125
1.782222
1.354167
0.877551
0.730903
0.464388
0.239383
0.169473
0.171429
0.088889
0.041667
0.033627
0.023757
0.01513
0.012388
0.01032
0.007041
0.006053
0.404247
18,186
76.105354
137.01685
111.54703
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0
19.388889
39
92
50
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42
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3,233.1965
3,425.6345
3,233.5608
4,184.2773
4,281.5059
2.292901
2.150256
2.292665
1.766263
1.738457
18
9
1
1.982659
25.631182
17.28273
14.961374
12.224195
9.336691
6.857927
24.924074
16.328606
13.88018
11.020844
8.03736
5.66047
0.733061
0.466532
0.308448
0.20409
0.13176
0.087084
4.263746
292.49329
31.219135
17.49811
12.887574
16.066936
0.5618
0.321784
0.158415
0.084826
78.166664
0
0
0
1
0
0
0
0
0
0
0
0
1
0
0
0
0
0
34
35
19
20
2
1
0.5
2
39
-19
0.558824
-2
0.052632
709.13007
1.780932
0
0
0
0
0
0
707.34918
94.249977
34.393082
140.71523
0
0
0
0
0
0
439.77182
18.41943
67.373009
6.779002
34.737038
0
33.938103
36.980465
342.28568
70.439743
41.065029
0.319971
24.148668
7.98017
24.663788
115
None
{ "generated_text": "The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of [(1R,2S,5R)-2-amino-5-(4-methylpiperazin-1-yl)cyclohex-2-en-1-yl]methyl; major species at pH 7.3. It is a conjugate acid of a [(1R,2S,5R)-2-amino-5-(4-methylpiperazin-1-yl)cyclohex-2-en-1-yl]methylbutanoate." }
O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1
BACE_117
0
null
6.721246
721.78333
-0.7031
10
7
19
52
4
4
3
285.06
142.58501
183.5408
80.319
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
1
0
0
0
1
0
0
0
0
1
0
0
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0
1
1
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1
1
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0
0
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0
0
0
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0
0
0
0
0
4
0
5
0
0
9
5
0
0
6
4
0
1
1
0
0
0
5
0
0
0
0
4
0
0
0
0
0
1
5
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
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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
19.307501
0
10.298
0
0
30.023899
6.2311
0
0
3.7093
5.1456
0
-0.5545
7.8964
0
0
0
27.508499
0
0
0
0
16.9305
0
0
0
0
0
18.000299
90.694603
0
0
13.5401
18.431299
0
0
0
0
0
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0
0
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0
4.8269
0
2.0596
0
0
3.336
1.2462
0
0
0.6182
1.2864
0
-0.5545
7.8964
0
0
0
5.5017
0
0
0
0
4.2326
0
0
0
0
0
18.000299
18.138901
0
0
13.5401
18.431299
0
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0
0
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0
0
0
0
256
787
290
722
77
33.807865
1.747899
1.915831
0.171985
12,320
9.291102
44.62574
27
3.533567
0.207253
30,358,202
246.65428
319.25516
117
50,584
92,035
81.78994
17
51,283
168,253
473.84616
329
7,532
362
95.084969
6.607501
3.412339
1,922
932
17.923077
2.813609
29.41935
16.66861
13.087813
7.992714
4.919588
2.936154
0.565757
0.308678
0.176862
0.090826
0.051785
0.027441
11,824.667
387.62241
8.476028
180
0.926034
13
7.111111
3.465278
3.223333
2.468889
1.455465
1.314236
1.05343
0.632809
0.637482
0.240741
0.096096
0.045004
0.041861
0.029046
0.016354
0.014935
0.011576
0.007191
0.007413
0.502803
81,685
123.29456
246.65428
156.40508
0
0
31.5
347
860
0
0
0
0
0
0
288
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10,845.556
10,860.056
10,847.842
14,342.229
15,293.721
1.84542
1.842933
1.845032
1.398871
1.312708
23
12
0.916667
1.635193
38.42371
24.588951
22.686106
17.399933
11.99414
8.982276
38.42371
24.588951
22.686106
17.399933
11.99414
8.490694
0.738918
0.455351
0.306569
0.197727
0.126254
0.083242
5.602918
531.30933
46.382717
23.283419
20.661158
20.768234
0.58418
0.328683
0.155656
0.08622
140.58333
0
0
1
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
52
54
17
17
3
3
1
1
31
-14
0.326923
-1.647059
0.176471
927.8833
32.198139
0
0
0
0
0
0
895.68518
131.19005
88.69799
278.36023
0
32.240364
4.684363
0
0
0
392.71033
78.305
96.47068
40.476589
0
11.530024
114.90116
32.412846
274.12433
138.5703
61.136753
-4.840516
39.820301
7.98017
36.995682
117
None
{ "generated_text": "The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Leu. It is a tautomer of an Ala-Leu." }
O(C)c1cc(ccc1)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C
BACE_119
0
null
6.69897
351.44211
3.4451
3
0
5
26
1
1
3
67.919998
57.251999
102.5747
46.722
0
0
0
0
0
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1
0
1
0
0
1
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0
1
1
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1
0
1
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1
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1
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1
1
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0
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0
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0
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0
0
0
3
0
3
0
0
8
0
0
0
2
4
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
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0
0
0
0
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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
12.2307
0
7.7704
0
0
30.250601
0
0
0
3.1326
9.944
0
1.082
0
9.6296
0
0
0
0
0
0
7.1995
0
3.1101
0
0
0
0
0
16.014299
7.7553
0
0
0
0
0
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0
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0
0
4.0769
0
2.5901
0
0
3.7813
0
0
0
1.5663
2.486
0
1.082
0
9.6296
0
0
0
0
0
0
7.1995
0
3.1101
0
0
0
0
0
16.014299
7.7553
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0
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0
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0
0
0
0
0
0
0
0
136
330
158
339
41
18.087494
1.846154
2.005058
0.235131
1,818
5.593846
25.178612
19
2.874134
0.254251
626.28748
95.026825
128.00978
55.5
7,734
12,357
21.680473
9
7,870
19,816
139.84616
102
984
96
21.744509
5.084195
1.694793
598
284
10.923077
1.633136
15.528397
8.75376
7.02881
4.916586
3.230163
1.969322
0.597246
0.312634
0.17572
0.098332
0.052099
0.032284
1,462.3334
94.129471
4.856555
216
0.937903
7
3.333333
2.0625
1.76
0.659722
0.469388
0.444444
0.238347
0.25125
0.156719
0.25
0.083333
0.050305
0.050286
0.021281
0.016764
0.016461
0.009931
0.011964
0.008248
0.510325
7,737
57.929688
95.026825
77.377075
0
0
13.75
6
44
0
0
0
0
0
0
12
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
1,509.125
1,509.744
1,509.26
1,721.9862
1,773.0309
1.788556
1.787926
1.788424
1.607043
1.569243
14
7
1
1.490424
18.733841
12.398797
11.564939
9.471582
7.481727
4.752577
18.733841
12.398797
11.564939
9.471582
7.481727
4.752577
0.720532
0.442814
0.289123
0.189432
0.120673
0.077911
3.726318
212.7672
20.727041
9
7.881023
7.174745
0.589286
0.344129
0.173968
0.094115
57.25
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
28
18
18
3
3
1
1
33
-15
0.692308
-1.666667
0.166667
461.69424
0
0
0
0
0
0
0
461.69424
61.395409
63.388626
45.990231
9.751966
16.265728
5.065188
0
0
0
259.8371
9.751966
40.498199
0
0.447259
0
51.479984
42.638313
160.66499
118.78341
20.071724
9.378205
7.98017
0
0
119
(6R)-2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one
{ "generated_text": "The molecule is an oxaspiro compound that is 1-oxaspiro[4.5]deca-6,9-diene-2,8-dione carrying two additional phenyl substituents at positions 7 and 9. It is an oxaspiro compound, an organic heterobicyclic compound and a gamma-lactam." }
FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1
BACE_121
0
null
6.677781
605.6698
4.0691
4
3
12
44
2
2
5
99.139999
112.586
160.58321
74.708
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
1
1
0
0
1
0
1
0
0
0
0
1
1
0
0
0
0
1
1
0
0
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1
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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
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0
0
0
1
0
7
0
0
13
2
0
0
2
6
2
1
0
0
1
0
1
0
0
0
0
1
1
0
0
0
0
1
2
0
0
0
0
3
0
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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
0
0
4.576
0
16.575001
0
0
45.148602
2.1083
0
0
2.4454
11.7418
4.2006
-3.8612
0
0
4.675
0
5.9509
0
0
0
0
6.5489
3.4584
0
0
0
0
17.6768
34.885502
0
0
0
0
47.622101
0
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0
0
0
0
0
0
0
0
0
0
4.576
0
2.3679
0
0
3.473
1.0541
0
0
1.2227
1.957
2.1003
-3.8612
0
0
4.675
0
5.9509
0
0
0
0
6.5489
3.4584
0
0
0
0
17.6768
17.442801
0
0
0
0
15.874
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
232
659
272
610
71
31.61064
1.906137
2.051197
0.177862
7,344
7.763214
38.614868
31
3.076592
0.20351
11,463.193
203.7298
254.82013
97.5
31,538
54,672
55.18182
15
33,219
98,724
333.81818
228
4,656
236
70.533829
6.805629
5.681316
1,312
609
13.840909
2.135331
24.479383
14.863723
11.127762
8.04431
5.385608
3.48898
0.55635
0.309661
0.163644
0.091413
0.049409
0.027472
6,360.1523
480.68201
6.311931
6,300
0.928983
9.5
5.333334
2.875
2.648889
1.975556
1.211338
0.729202
0.678508
0.595
0.354762
0.197917
0.078431
0.040493
0.037841
0.026341
0.016369
0.010568
0.01077
0.008623
0.005068
0.427354
40,736
108.085
203.7298
132.68816
0
0
24.75
37
67
0
0
141
0
0
0
22
0
0
114
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6
0
0
0
0
0
0
0
0
0
6,108.5
6,116.896
6,104.9683
7,721.2056
8,188.8735
1.464306
1.462465
1.464802
1.16868
1.10551
17
9
0.888889
1.22183
31.269009
21.13438
19.610893
15.893964
12.45085
9.18492
31.269009
21.13438
19.610893
15.893964
12.45085
8.798838
0.710659
0.4403
0.288395
0.180613
0.114228
0.072122
5.096348
459.80414
35.138969
16.284073
14.236288
13.004671
0.585363
0.339899
0.179083
0.102765
112.58334
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
44
48
27
29
5
3
0.6
1.666667
55
-26
0.613636
-1.925926
0.111111
718.81134
1.780932
0
0
0
0
0
0
717.0304
56.940247
119.59846
114.64021
10.921895
68.954308
4.684363
4.298225
0
0
338.77362
18.41943
45.318439
7.226261
54.055416
0
78.945702
52.390511
182.51692
206.32408
23.654478
0
23.859961
0
26.100143
121
[(2R,3S)-3-[[4-ethyl-8-(2-oxopyrrolidin-1-yl)quinoline-6-carbonyl]amino]-2-hydroxy-4-phenylbutyl]-[[3-(trifluoromethyl)phenyl]methyl]azanium
{ "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." }
Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1
BACE_122
0
null
6.552842
410.82541
5.0442
4
0
2
29
1
1
5
66.07
69.030998
106.6627
51.412998
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
9
0
0
0
1
9
0
1
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
3
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5072
0
1.4668
0
0
26.733601
0
0
0
0.9939
12.6964
0
-0.07
0
8.8242
0
0
0
0
0
0
6.1626
0
0
0
0
0
0
0
0
22.716801
0
0
0
16.898199
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.2856
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5072
0
1.4668
0
0
2.9704
0
0
0
0.9939
1.4107
0
-0.07
0
8.8242
0
0
0
0
0
0
6.1626
0
0
0
0
0
0
0
0
7.5723
0
0
0
16.898199
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
7.2856
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
166
453.60495
205
472.11111
55
22.076477
1.988571
2.140968
0.212831
2,019
4.972907
26.557829
28
2.659753
0.19739
166.91016
122.12049
142.55986
63.833332
9,013
15,234.444
23.957193
12
9,566
26,889.334
139.24138
96
1,254
102
37.036942
6.477238
2.160118
596
270
9.310345
1.376932
15.408497
8.944928
6.898249
5.246756
3.718156
2.406045
0.531327
0.271058
0.137965
0.072872
0.037182
0.018652
1,365.0216
153.19894
2.732286
6,120
0.813175
7.5
4.444445
2.534722
2.552222
1.333611
0.96576
0.642397
0.374417
0.231566
0.107336
0.227273
0.088889
0.046086
0.047263
0.025162
0.021461
0.016905
0.011701
0.010068
0.007667
0.494808
7,432
73.052917
122.12049
91.534142
0
0
15.166667
2
26
0
0
16
18
0
0
16
0
0
25
28
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
1,522.6443
1,536.1448
1,521.5122
1,961.4487
2,057.3855
1.85521
1.843659
1.856125
1.477365
1.416443
12
6
1
1.408449
20.672998
14.285844
13.678051
12.014754
10.068224
8.53814
20.172998
13.997169
13.269803
11.752565
9.848808
7.867852
0.695621
0.424157
0.265396
0.16323
0.098488
0.06345
3.83304
289.48315
21.253681
8.392104
6.447792
6.150452
0.59725
0.363217
0.206378
0.129409
69.027779
0
0
1
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
33
24
28
5
1
0.2
5
55
-27
0.827586
-2.25
0.041667
400.65048
0
0
0
0
0
0
0
400.65048
32.383957
71.398552
20.071724
29.003626
18.911983
22.792709
0
0
17.775217
188.31273
29.003626
12.853045
27.482035
0
0
35.487076
70.596306
21.859444
173.67946
19.93047
0
9.75903
0
0
122
(4S)-2'-(5-chloro-2-fluorophenyl)-7'-methoxyspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
{ "generated_text": "The molecule is an aporphine alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-amino-4-chloro-2-fluorophenyl group. It is an aporphine alkaloid and a member of monofluorobenzenes." }
Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C
BACE_124
0
null
6.489455
372.8288
-0.5761
3
1
3
26
1
1
3
102.29
62.029999
95.3843
45.015999
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
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
2
0
1
0
0
7
0
0
0
3
4
0
1
0
1
0
0
1
0
0
0
0
1
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.4888
0
2.2192
0
0
22.071699
0
0
0
4.7183
6.5224
0
0.8428
0
10.0241
0
0
4.6115
0
0
0
0
5.2589
3.5701
0
0
0
0
0
31.398701
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6.9162
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.2444
0
2.2192
0
0
3.1531
0
0
0
1.5728
1.6306
0
0.8428
0
10.0241
0
0
4.6115
0
0
0
0
5.2589
3.5701
0
0
0
0
0
15.6994
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
6.9162
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
138
360.60495
163
368.11111
44
17.799812
1.803468
1.982995
0.237024
1,725
5.307693
24.933891
20
2.763342
0.240246
881.90247
97.272072
126.60983
56.833332
7,339
12,120.444
21.23077
10
7,442
19,928
132.69231
97
928
104
32.88554
5.664645
2.253628
567
269
10.346154
1.576923
14.414797
7.979039
6.333039
4.250317
2.932015
1.428287
0.554415
0.284966
0.154464
0.080195
0.044424
0.021974
1,383.5
89.055016
4.439177
216
0.854897
7.5
4.222222
2.5625
1.897778
0.888889
0.510204
0.428819
0.295792
0.204375
0.164983
0.267857
0.102981
0.058239
0.048661
0.026144
0.017007
0.016493
0.012861
0.00929
0.009705
0.559532
6,959
59.252388
97.272072
80.270836
0
0
14.166667
56
54
0
0
0
45
0
0
8
0
0
0
18
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,341.5735
1,354.0291
1,341.459
1,720.3712
1,814.5797
2.020581
2.007291
2.020593
1.591839
1.510308
13
7
0.857143
1.580758
19.396976
12.580225
12.187517
10.030684
7.891109
4.987804
18.896976
12.29155
11.779268
9.742009
7.724442
4.773728
0.726807
0.438984
0.287299
0.183811
0.117037
0.073442
3.632674
218.81161
21.171637
8.858955
7.098392
7.213792
0.599023
0.352264
0.179301
0.095639
64.527779
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
26
28
18
18
3
3
1
1
33
-15
0.692308
-1.666667
0.166667
425.32254
5.244615
0
0
0
0
0
0
420.07794
54.123711
45.658558
121.53181
10.921895
2.646255
6.601333
4.699446
0
0
179.13956
0
48.729717
21.912643
0
0
44.06707
46.637722
94.302887
99.166946
40.983364
0
7.340097
9.850205
12.331894
124
None
{ "generated_text": "The molecule is a tertiary carboxamide resulting from the formal condensation of the carboxy group of (S)-cyclopentolate with the amnio group of L-arginine. It is a selective inhibitor of gamma-cystathionase (also known as cystathionine gamma-lyase) and a postemergence herbicide which exhibits high control efficacy against sensitive weeds, especially Echinochloa crus-galli in paddy fields. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and a herbicide. It is a tertiary carboxamide, a pyrrolizine, a member of cyclopentolates and an organic cation." }
O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C
BACE_125
0
null
6.420217
323.38889
2.6677
3
0
3
24
1
1
3
67.919998
54.251999
93.219101
43.051998
0
0
0
0
0
0
0
1
0
1
0
0
1
0
0
0
1
1
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
8
0
0
0
2
4
0
1
0
1
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
11.7731
0
1.9017
0
0
29.022301
0
0
0
2.7722
9.0913
0
0.6126
0
9.4296
0
0
0
0
0
0
6.8512
0
2.9731
0
0
0
0
0
15.7197
7.6618
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.9244
0
1.9017
0
0
3.6278
0
0
0
1.3861
2.2728
0
0.6126
0
9.4296
0
0
0
0
0
0
6.8512
0
2.9731
0
0
0
0
0
15.7197
7.6618
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
128
322
152
335
41
16.701199
1.834395
2.00548
0.244696
1,327
4.807971
23.015654
19
2.669372
0.234124
391.22372
87.866447
112.49525
51.5
5,666
9,301
17.8125
9
5,704
15,106
110.58334
79
758
82
21.125967
5.180422
1.900245
470
223
9.291667
1.399306
14.114183
7.796654
6.186149
4.462051
2.911178
1.686791
0.588091
0.299871
0.162793
0.089241
0.046209
0.025951
1,009.3333
70.173103
3.517544
216
0.899614
6.5
3.777778
2.0625
1.657778
1.013889
0.428571
0.442708
0.266314
0.15
0.119682
0.25
0.099415
0.050305
0.046049
0.031684
0.015306
0.018446
0.013316
0.01
0.011968
0.534522
4,839
54.583096
87.866447
71.538315
0
0
12.75
6
38
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,051.3512
1,051.9208
1,051.4752
1,247.0609
1,294.0027
2.071879
2.070889
2.071673
1.799149
1.744677
12
6
1
1.643866
17.319626
11.425671
10.700531
9.139467
7.240607
4.650216
17.319626
11.425671
10.700531
9.139467
7.240607
4.650216
0.721651
0.439449
0.281593
0.182789
0.11493
0.071542
3.445332
199.05762
18.781065
7.709141
6.046401
6.032745
0.5938
0.358416
0.181976
0.099209
54.25
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
24
26
18
18
3
3
1
1
33
-15
0.75
-1.666667
0.166667
408.96573
0
0
0
0
0
0
0
408.96573
52.781723
63.103588
45.990231
9.751966
16.265728
5.065188
0
0
0
216.00732
9.751966
40.498199
0
0.447259
0
42.899986
42.604626
112.67091
122.6627
20.071724
9.378205
7.98017
0
0
125
(6S)-2-amino-6-[3-(3-methoxyphenyl)phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
{ "generated_text": "The molecule is an epoxide that is oxirane substituted by a carboxymethyl group at position 3 and a 3-(dimethylamino)-2-cyclohexyl group at position 2 (the 2R,3S stereoisomer). It is an epoxide and a member of cyclohexanones." }
Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1
BACE_127
0
null
6.376751
442.94
6.05
3
1
9
32
0
0
4
76.860001
70.446999
127.6261
61.217999
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
1
0
1
0
0
0
1
0
0
0
0
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
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
13
0
0
1
0
8
0
0
0
1
0
0
0
0
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.5697
0
0
45.634998
0
0
3.4845
0
16.2265
0
0
0
9.142
0
0
0
0
10.7887
0
0
6.2778
0
0
3.7778
0
0
0
0
8.3396
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0905
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.1424
0
0
3.5104
0
0
3.4845
0
2.0283
0
0
0
9.142
0
0
0
0
10.7887
0
0
6.2778
0
0
3.7778
0
0
0
0
8.3396
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0905
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
164
397.60495
191
425.11111
48
23.750454
2
2.100555
0.205194
3,140
6.330645
29.960125
21
3.081748
0.231951
103.28601
128.43178
168.03949
67.333336
13,413
21,428.334
38.90625
9
13,864
35,067.555
196.25
130
2,120
203
22.280891
2.646682
1.172778
874
407
12.71875
2.128906
17.539185
10.415243
7.358102
5.130617
3.456388
2.050572
0.5481
0.297578
0.156555
0.082752
0.044313
0.022784
2,507.0667
195.14037
4.099875
1,080
0.892735
5
3.111111
1.847222
1.476667
1.073889
0.737914
0.427969
0.416234
0.267816
0.127336
0.142857
0.066194
0.038484
0.031418
0.021916
0.015059
0.008392
0.00968
0.008369
0.005788
0.342369
14,806
73.956337
128.43178
99.584801
0
0
15.916667
51
31
0
0
0
35
0
0
0
0
0
0
10
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,369.1436
2,384.6936
2,369.1475
3,087.4592
3,249.2976
1.80963
1.800016
1.809569
1.404762
1.336072
16
8
1
1.362376
22.838287
15.940873
13.868947
11.632735
9.425674
6.679517
22.338287
15.652199
13.498156
11.274322
9.116681
6.126202
0.698071
0.447206
0.287195
0.181844
0.116881
0.072073
4.330593
290.69659
25.545862
12.955797
11.636474
10.342719
0.564732
0.325407
0.178324
0.100434
70.444443
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
32
35
23
23
4
4
1
1
42
-19
0.71875
-1.652174
0.173913
506.11578
0
0
0
0
0
0
0
506.11578
20.748377
124.39301
47.260578
9.751966
21.89418
6.982158
13.584602
0
7.026261
254.47464
9.45105
12.853045
9.441768
18.28244
0
78.387062
66.465668
55.286697
228.85007
27.097986
0
0
0
0
127
4-[4-[1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)pyrrol-2-yl]phenoxy]butanenitrile
{ "generated_text": "The molecule is a nitrile that is hexanenitrile substituted at the 2-position by p-cyanophenyl and (1,2,4-triazol-1-yl)methyl groups. It is a nitrile, a member of triazoles and a member of monochlorobenzenes." }
Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C
BACE_128
0
null
6.361511
371.34079
2.2837
5
1
3
27
2
2
3
113.39
77.251999
90.945198
41.633999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
6
1
0
1
2
5
0
1
0
1
0
0
1
0
1
0
1
1
0
0
0
0
0
0
1
1
0
0
0
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5683
0
1.0189
0
0
15.1783
-0.4874
0
2.5295
1.0022
4.4217
0
-0.5338
0
8.5985
0
0
4.1813
0
9.846
0
5.6956
5.0288
0
0
0
0
0
0
14.5299
6.8517
0
0
0
35.763199
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
3.5683
0
1.0189
0
0
2.5297
-0.4874
0
2.5295
0.5011
0.8843
0
-0.5338
0
8.5985
0
0
4.1813
0
9.846
0
5.6956
5.0288
0
0
0
0
0
0
14.5299
6.8517
0
0
0
17.881599
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
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
482
168
436
46
18.492958
1.810056
1.983622
0.23254
1,928
5.492878
25.796024
20
2.889535
0.239774
1,002.6405
102.36762
133.42465
61.5
8,155
16,061
22.993141
10
8,247
31,599
142.81482
103
1,075
122
51.169426
6.423934
2.953292
625
297
11
1.62963
14.239975
7.929741
6.068771
4.224664
2.661343
1.396199
0.527407
0.273439
0.144495
0.076812
0.039137
0.019946
1,541.6666
95.688889
4.488765
216
0.820318
7.5
4.444445
2.4375
2.017778
1.034722
0.608163
0.463542
0.320484
0.174375
0.169064
0.258621
0.10582
0.052989
0.049214
0.027965
0.019005
0.016555
0.012819
0.007266
0.009392
0.550255
8,047
61.69854
102.36762
82.080475
0
0
16.25
72
63
0
0
71
0
0
0
9
0
0
24
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5
0
0
0
0
0
0
0
0
0
1,505.2738
1,507.7313
1,503.7173
1,956.3589
2,088.9285
2.018163
2.015153
2.019711
1.574182
1.481016
14
7
1
1.580537
19.604084
12.829555
11.958407
10.13663
7.861228
5.24448
19.604084
12.829555
11.958407
10.13663
7.861228
5.24448
0.726077
0.442398
0.284724
0.184302
0.115606
0.074921
3.719309
229.84657
21.587862
9.135336
7.012399
7.304162
0.59368
0.356191
0.179699
0.098522
77.25
0
0
0
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
27
29
18
18
3
3
1
1
33
-15
0.666667
-1.666667
0.166667
401.80637
0
0
0
0
0
0
0
401.80637
38.105267
37.363598
93.388649
20.673861
32.102867
10.364537
4.699446
0
17.775217
147.33293
9.751966
30.791382
61.463577
18.28244
0
0
53.205711
51.12484
105.74989
52.398151
1.587919
9.75903
7.691464
0
128
N-[3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
{ "generated_text": "The molecule is a pyrrolopyrimidine that is pyrrolo[2,3-d]pyrimidine which is substituted at positions 2, 4, and 5 by cyano, 3-fluoro-4-[(2-amino-2-oxoethyl)(methyl)amino]phenylnitrilo and methyl groups, respectively. It is a pyrrolopyrimidine, an organofluorine compound, a nitrile and a member of monofluorobenzenes." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C
BACE_129
0
null
6.346788
428.935
0.7399
1
2
6
29
1
1
4
123.05
66.862999
111.0651
52.159
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
0
0
0
1
1
0
0
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
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
2
0
0
7
1
0
0
2
6
0
1
0
0
0
0
1
1
0
0
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
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
9.8619
0
4.6674
0
0
23.3223
0.345
0
0
2.1674
13.096
0
1.902
0
0
0
0
5.7272
4.3346
0
0
0
5.4141
0
0
0
0
0
0
0
0
0
14.7099
19.891899
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5056
0
0
0
0
7.8714
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
4.931
0
2.3337
0
0
3.3318
0.345
0
0
1.0837
2.1827
0
1.902
0
0
0
0
5.7272
4.3346
0
0
0
5.4141
0
0
0
0
0
0
0
0
0
14.7099
19.891899
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2.5056
0
0
0
0
7.8714
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
158
372.04938
186
381.11111
44
20.977865
1.901639
2.061378
0.218333
2,213
5.450739
27.093344
24
2.66888
0.216952
691.93933
115.6151
145.32739
62.333332
9,668
14,896
22.625446
11
10,132
23,553.926
152.6207
107
1,323
99
30.100578
4.973731
2.817096
643
296
10.206897
1.386445
16.082939
9.278109
7.879889
5.010904
3.42765
2.31947
0.554584
0.289941
0.167657
0.083515
0.04632
0.024161
1,835.8286
156.97061
4.494747
875
0.869823
7.5
3.555556
2.277778
1.893889
1.316111
0.955918
0.536458
0.419249
0.250949
0.137431
0.234375
0.07565
0.051768
0.041171
0.028611
0.021243
0.013411
0.012331
0.008365
0.006544
0.486925
8,865
68.531555
115.6151
94.047081
0
0
14.861111
35
48
22
0
0
38
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
1,796.3517
1,821.2295
1,796.2009
2,211.6736
2,304.4331
1.741569
1.721669
1.741596
1.416537
1.358266
13
7
0.857143
1.425877
21.449202
14.609976
14.423276
11.233847
8.73222
7.849027
20.595648
13.821301
13.549576
10.415471
8.023677
6.028763
0.710195
0.431916
0.288289
0.173591
0.108428
0.070102
3.923709
264.73026
23.125431
9.840098
10.410482
7.846777
0.595484
0.333632
0.18383
0.111047
67.361115
0
0
2
2
0
0
0
0
0
0
0
0
0
0
0
0
0
0
29
32
20
22
4
2
0.5
2
42
-20
0.689655
-2
0.1
458.42581
30.381344
0
0
0
0
0
0
428.04446
59.641411
27.267641
125.77544
36.601162
11.562713
1.91697
0
0
0
195.66046
43.075066
7.861385
12.023616
27.465082
0
26.907076
51.910526
149.14539
105.83401
10.035862
4.784509
0
7.05139
12.331894
129
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-Ben. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a L-Ben." }
Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C
BACE_130
0
null
6.327902
432.92529
2.4411
3
2
5
31
1
1
4
95.540001
68.529999
118.3679
56.234001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
1
1
1
0
1
0
0
0
0
1
1
1
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
1
0
0
0
0
0
0
0
0
0
0
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
0
0
0
1
1
1
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
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
10.1547
0
5.403
0
0
32.279301
1.3226
0
2.648
3.5101
12.6871
0
2.0443
0
0
0
0
6.4567
4.6369
10.4948
0
0
6.2453
0
0
0
0
0
0
14.7612
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0397
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5.0773
0
2.7015
0
0
3.5866
1.3226
0
2.648
1.7551
2.1145
0
2.0443
0
0
0
0
6.4567
4.6369
10.4948
0
0
6.2453
0
0
0
0
0
0
14.7612
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
8.0397
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
166
394.60495
194
417.11111
50
22.364161
1.907692
2.057362
0.211458
2,592
5.574194
28.508467
24
2.589673
0.204866
677.55444
127.46982
158.09792
65.833336
11,174
17,753.334
26.863684
11
11,596
28,599.777
167.2258
111
1,743
128
29.250059
5.276192
2.109744
673
314
10.129032
1.238293
17.368357
10.08217
8.371818
5.303108
3.897783
2.294236
0.56027
0.296534
0.170853
0.085534
0.046961
0.025778
2,059.5525
165.24704
3.486692
1,260
0.889603
8
3.555556
2.375
2.213333
1.319444
0.852245
0.753472
0.595364
0.401875
0.210285
0.235294
0.072562
0.0475
0.047092
0.028073
0.01608
0.014216
0.011674
0.009802
0.008762
0.482294
10,371
73.912079
127.46982
94.81266
0
0
15.666667
44
22
0
0
0
43
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
2,032.1239
2,047.4447
2,032.0347
2,557.6399
2,691.6711
1.873968
1.863427
1.873919
1.480215
1.403887
13
7
0.857143
1.482592
22.509861
15.131144
14.537212
11.345544
9.780685
6.514031
22.009861
14.842468
14.128964
11.083356
9.545976
6.288743
0.709996
0.436543
0.288346
0.178764
0.115012
0.07066
4.05465
290.15628
24.576357
10.80387
9.687054
8.565153
0.588518
0.332456
0.179877
0.10357
71.027779
0
0
0
4
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
34
22
23
4
3
0.75
1.333333
43
-20
0.709677
-1.818182
0.136364
493.49911
12.574665
0
0
0
0
0
0
480.92444
34.504681
77.071732
100.81773
18.251945
27.399853
1.91697
0
0
0
233.53619
5.773128
17.938335
21.465384
18.28244
0
69.80706
35.196827
136.26717
121.41627
36.280605
4.784509
0
13.955495
12.331894
130
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." }
s1cc(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C
BACE_131
0
null
6.327902
451.5928
4.1035
2
3
10
31
2
2
3
94.18
74.500999
114.6029
53.602001
0
0
0
0
0
0
0
1
0
1
0
0
1
1
0
0
1
1
0
1
0
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1
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1
0
0
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1
1
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0
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0
0
0
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0
0
0
0
0
0
4
0
4
0
0
5
2
0
0
1
5
0
2
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
2
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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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
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
19.2941
0
11.5367
0
0
16.9076
2.3428
0
0
1.2924
9.266
0
4.1504
0
0
5.3365
0
5.6164
0
0
0
0
0
0
0
0
0
0
17.1961
15.9727
0
0
0
0
33.942902
0
0
0
0
0
0
0
0
0
0
0
0
0
3.4555
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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
0
0
0
0
0
0
4.8235
0
2.8842
0
0
3.3815
1.1714
0
0
1.2924
1.8532
0
2.0752
0
0
5.3365
0
5.6164
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0
0
0
0
0
0
0
0
0
17.1961
15.9727
0
0
0
0
16.971399
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0
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0
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0
3.4555
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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
164
399.44446
188
350.66666
42
20.572401
1.754717
1.94182
0.220474
2,998
6.447312
29.295664
23
2.906327
0.243657
9,855.417
119.85571
162.61375
68
12,477
19,654
32.035381
12
12,547
30,028
193.41936
138
1,718
125
44.359528
5.552307
2.334892
774
373
12.032258
1.841831
18.673975
10.781385
10.008794
5.607982
4.00565
2.652575
0.602386
0.326709
0.204261
0.101963
0.059786
0.032748
2,717.3333
147.5634
5.913378
90
0.980126
11
3.222222
2.854167
1.688333
1.240278
0.89229
0.781285
0.409218
0.264992
0.294164
0.333333
0.070048
0.067956
0.037519
0.028844
0.021763
0.017756
0.01106
0.009464
0.009489
0.597744
14,336
69.349075
119.85571
94.992691
0
0
17.444445
4
14
10
0
28
0
0
0
5
15
0
30
0
0
0
0
0
22
0
0
0
0
0
0
0
0
4
0
0
0
0
0
0
0
0
0
2,583.7261
2,614.0195
2,581.9285
3,157.4995
3,303.0137
1.747248
1.724946
1.748074
1.438254
1.379977
15
8
0.875
1.511319
23.164743
14.90907
15.462998
10.458183
8.382778
6.672307
22.81119
14.454946
14.927924
9.218103
7.858148
5.39837
0.735845
0.438029
0.304652
0.177271
0.117286
0.072951
4.125256
267.30914
25.995275
12.192394
13.625362
10.224021
0.599987
0.305127
0.164099
0.093586
76
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
31
33
14
14
3
3
1
1
25
-11
0.451613
-1.571429
0.214286
575.48901
6.230293
0
0
0
0
0
0
569.25873
70.323097
38.158733
79.568642
11.828049
5.29251
11.360349
1.444944
0
35.550434
321.96228
18.41943
24.717337
35.550434
0
15.935058
30.917171
39.476475
258.21069
88.128052
23.302103
7.98017
8.188327
0
24.663788
131
[(2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[1-[4-(2,2-dimethylpropyl)thiophen-2-yl]cyclopropyl]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." }
O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C
BACE_134
0
null
6.229148
439.63181
3.5568
4
4
7
31
5
5
1
107.53
72.166
122.6478
48.987999
0
0
0
0
0
0
0
1
0
1
0
0
0
1
0
0
1
0
0
0
0
0
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0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
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0
0
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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
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0
0
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0
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0
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0
0
0
0
4
0
12
0
0
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5
0
0
3
0
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0
0
3
0
0
0
0
0
0
0
0
0
0
1
3
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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
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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
0
0
0
20.032801
0
39.875999
0
0
0
9.0956
0
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5.5142
0
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0
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0
18.688999
0
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0
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0
18.436001
54.357399
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0
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0
5.0082
0
3.323
0
0
0
1.8191
0
0
1.8381
0
0
0
0
0
0
0
6.2297
0
0
0
0
0
0
0
0
0
0
18.436001
18.119101
0
0
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
0
140
326
152
281
43
19.186106
1.706422
1.856897
0.2283
2,906
6.249462
29.186813
11
3.066154
0.233737
10,340.654
117.86086
161.62439
67.5
11,400
16,710
29.402706
8
10,856
22,889
187.48387
128
1,844
173
44.674961
5.696724
2.155639
752
383
12.354838
1.873049
20.043991
12.296111
9.400277
6.19215
4.055293
2.732113
0.64658
0.396649
0.241033
0.144003
0.088159
0.053571
2,426.8
0
4.730234
15
1.189946
6.5
3.333333
1.875
1.76
1.111111
0.857143
0.71875
0.439429
0.209383
0.161818
0.209677
0.08547
0.043605
0.038261
0.021786
0.016807
0.013561
0.011267
0.007478
0.007036
0.447913
13,266
66.368073
117.86086
92.015762
0
0
18.25
18
62
0
0
0
0
0
0
42
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
2,731.1072
2,733.2383
2,731.4619
3,274.1267
3,417.3884
2.917082
2.914743
2.916699
2.439537
2.340188
16
8
1
2.749168
23.225405
14.73929
12.640551
9.30179
6.418155
4.702766
23.225405
14.73929
12.640551
9.30179
6.418155
4.702766
0.749207
0.475461
0.324117
0.216321
0.139525
0.092211
3.988663
245.52512
29.032259
16.58777
12.720389
15.534853
0.559293
0.305178
0.142125
0.076999
72.166664
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
31
31
15
15
1
1
1
1
29
-14
0.483871
-1.866667
0.066667
697.43109
0
0
0
0
0
0
0
697.43109
115.48607
16.638498
116.05143
0
0
0
0
0
0
449.25513
16.638498
67.373009
6.779002
0
0
57.613342
26.696171
436.87891
23.215767
30.107586
0
32.128838
0
0
134
(2R,4S)-N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide
{ "generated_text": "The molecule is a polyamide that is a carboxamide resulting from the formal condensation of the carboxy group of octanoic acid with the amino group of (3S,12R)-3-amino-12-methyltridecanoic acid. It is a dicarboxylic acid diamide, a carbohydrate derivative and a pyrrolidine alkaloid. It derives from a sym-homocysteine." }
Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1
BACE_135
0
null
6.221849
517.39709
3.198
2
1
7
34
0
0
4
114.74
75.919998
130.5567
64.892998
0
0
0
0
0
0
0
0
0
1
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1
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0
1
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15
0
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3
7
0
0
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1
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2
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0
0
0
1.6922
0
0
51.354301
0
0
0
4.0451
13.935
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0
0
9.3598
0
0
9.6209
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3.627
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1.6922
0
0
3.4236
0
0
0
1.3484
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0
0
0
9.3598
0
0
4.8105
0
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0
0
0
0
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3.627
0
0
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15.6008
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0
0
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0
0
0
0
0
176
446.06723
204
468.03705
51
24.561384
1.924528
2.059357
0.201778
3,811
6.793226
31.638681
23
3.080438
0.234669
939.7771
139.01462
183.25488
72.25
16,300
26,531.223
41.519032
11
16,954
44,443.148
224.17647
157
2,284
160
29.840607
5.541983
1.993022
928
435
12.794118
2.065744
18.163736
10.505677
7.601325
5.161036
3.503319
1.987074
0.534228
0.283937
0.149046
0.079401
0.042723
0.021599
3,057.8999
224.58934
4.986605
1,080
0.851812
7
3.555556
2.284722
1.770556
1.278611
0.74195
0.57731
0.479466
0.272816
0.217533
0.189189
0.069717
0.044798
0.034049
0.024589
0.015142
0.011782
0.011694
0.008024
0.007769
0.408984
19,237
79.022263
139.01462
109.8689
0
0
17.375
56
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0
0
0
0
62
0
11
0
0
0
0
19
0
0
0
0
0
0
0
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0
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0
0
0
0
2,897.1689
2,922.8613
2,896.9646
3,661.5027
3,859.9282
1.724144
1.71311
1.724149
1.376945
1.307883
16
8
1
1.312926
25.078775
16.979237
15.779572
12.244957
10.268768
7.06501
24.078775
16.401888
14.963077
11.72058
9.761894
6.294251
0.708199
0.443294
0.293394
0.180317
0.119047
0.072348
4.455961
313.07864
27.80456
13.537553
12.736026
11.070756
0.577626
0.322882
0.179669
0.099393
79.916664
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
34
37
23
23
4
4
1
1
42
-19
0.676471
-1.652174
0.173913
530.64172
10.525093
0
0
0
0
0
0
520.11664
42.597076
128.69997
116.35555
0
5.969287
5.067369
8.59645
0
0
223.35605
-0.300915
35.876671
29.899443
6.521303
0
99.270584
63.972637
16.021366
189.52356
40.143448
0
15.671634
0
34.041992
135
None
{ "generated_text": "The molecule is a carboxamidinium ion resulting from the protonation of the primary amino group of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate acid of an amorolfine." }
O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1
BACE_136
0
null
6.218245
579.75012
2.673
5
4
14
42
3
3
4
124.58
94.500999
160.479
70.931999
0
0
0
0
0
0
0
1
0
1
0
0
1
1
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0
1
1
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0
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0
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0
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2
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12
0
0
8
4
0
0
3
4
0
0
0
0
1
0
2
0
0
0
0
0
1
0
0
0
0
1
3
1
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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
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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
9.6238
0
34.7285
0
0
31.0103
6.5731
0
0
4.7862
9.3107
0
0
0
0
5.1582
0
12.7135
0
0
0
0
0
3.6147
0
0
0
0
18.319599
53.915298
9.1828
0
0
0
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
4.8119
0
2.894
0
0
3.8763
1.6433
0
0
1.5954
2.3277
0
0
0
0
5.1582
0
6.3567
0
0
0
0
0
3.6147
0
0
0
0
18.319599
17.9718
9.1828
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0
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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
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0
0
0
0
0
0
0
0
210
505
240
486
61
29.81888
1.909091
2.033937
0.183128
6,692
7.772358
37.494125
24
3.235095
0.213377
3,186.5933
185.04301
241.20496
91
28,320
42,212
55.174603
12
29,422
64,608
318.66666
214
4,396
256
53.485985
6.636589
2.23774
1,311
619
14.738095
2.179138
25.018255
15.585044
11.653607
8.187058
5.375854
3.293436
0.595673
0.346334
0.194227
0.109161
0.061089
0.033267
6,045.9668
362.31329
6.350409
1,080
1.039003
8
4.222222
2.3125
2.205555
1.583056
1.044036
0.749185
0.690854
0.461566
0.338233
0.177778
0.07037
0.03791
0.036759
0.02328
0.014915
0.011351
0.010795
0.006993
0.005455
0.390152
37,098
98.459602
185.04301
127.02816
0
0
23
40
130
0
0
0
0
0
0
82
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
5,766.2915
5,773.1704
5,767.5015
7,630.9678
8,112.5283
1.569311
1.567438
1.568988
1.193873
1.124247
19
10
0.9
1.353232
29.898766
20.333738
17.769306
14.50037
10.78835
7.771171
29.898766
20.333738
17.769306
14.50037
10.78835
7.385088
0.711875
0.451861
0.296155
0.193338
0.122595
0.078565
5.061856
408.65546
34.865185
18.222221
16.769686
15.126694
0.569189
0.326009
0.168268
0.096902
94.5
0
0
1
3
0
0
0
0
0
0
0
0
0
0
0
0
0
0
42
45
23
23
4
4
1
1
42
-19
0.547619
-1.652174
0.173913
796.96747
1.780932
0
0
0
0
0
0
795.18652
98.142738
85.278481
130.39066
9.751966
5.003803
9.749552
0
0
0
458.65027
28.171394
60.594009
7.226261
0
0
66.553795
60.653744
325.686
152.78693
38.471451
0.319971
23.859961
7.98017
24.663788
136
[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-[(2R,3S)-2-hydroxy-3-[[3-(2-oxopyrrolidin-1-yl)-5-propoxybenzoyl]amino]-4-phenylbutyl]azanium
{ "generated_text": "The molecule is an organic cation obtained by protonation of the piperidine nitrogen of ertapenem. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an ertapenem." }
O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N
BACE_137
0
null
6.218245
319.4848
4.8098
2
1
5
23
1
1
3
56.189999
45.25
93.156097
37.039001
0
0
0
0
0
0
0
1
0
1
0
0
0
1
0
0
1
0
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
1
0
13
0
0
0
2
0
0
2
0
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
4.2623
0
47.015202
0
0
0
5.8831
0
0
3.87
0
0
1.3678
0
0
0
12
6.3711
0
0
0
0
0
3.5769
0
0
0
0
0
18.172199
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
4.2623
0
3.6166
0
0
0
2.9416
0
0
1.935
0
0
1.3678
0
0
0
12
6.3711
0
0
0
0
0
3.5769
0
0
0
0
0
18.172199
0
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
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0
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0
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0
0
0
0
0
0
0
0
120
212
141
221
35
16.583416
1.93007
2.056526
0.245563
1,176
4.648222
22.258699
17
2.474892
0.232766
63.94529
81.60321
105.94093
48.5
5,093
6,539
17.640831
7
5,200
8,274
102.26087
66
834
78
19.589895
5.906684
1.730866
417
196
8.521739
1.194707
14.702551
9.755148
8.170754
6.473098
4.894968
2.851291
0.639241
0.390206
0.23345
0.14072
0.090648
0.048327
980.13336
70.985512
3.364674
180
1.170618
5
2.888889
2.236111
1.112222
0.74
0.650794
0.384602
0.134299
0.05375
0.016325
0.2
0.08254
0.063889
0.038352
0.023125
0.019141
0.013262
0.007068
0.005375
0.004081
0.452753
4,056
51.025974
81.60321
68.503677
0
0
11.75
6
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
0
0
0
1,127.1072
1,127.5621
1,127.1803
1,238.6973
1,268.5397
1.714227
1.713506
1.714112
1.56204
1.527262
11
6
0.833333
1.648119
16.286245
11.105791
9.942443
8.575839
6.425927
4.14474
16.286245
11.105791
9.942443
8.575839
6.425927
3.944756
0.708098
0.444232
0.28407
0.186431
0.118999
0.073051
3.46981
183.92479
17.811199
7.92
7.183673
6.133248
0.580314
0.343986
0.180344
0.101629
45.25
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
479.8653
0
0
0
0
0
0
0
479.8653
74.571701
-5.536391
45.990231
0
15.780862
0
0
0
0
349.0589
0
33.719196
6.779002
0.447259
0
44.493618
10.534085
351.99844
-5.536391
10.035862
19.414068
7.98017
0
0
137
(5R)-2-amino-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)-3-methylimidazol-4-one
{ "generated_text": "The molecule is a member of the class of pyrrolidines that is (R)-nipecotic acid in which the two pyrrolidine moieties are linked by a cyclohexyl bond. It has a role as a plant metabolite. It is a member of pyrrolidines, a tertiary amino compound and a cycloalkane. It derives from a hydride of a (R)-nipecotic acid." }