-
Notifications
You must be signed in to change notification settings - Fork 29
/
Chembl.txt
183 lines (183 loc) · 3.16 KB
/
Chembl.txt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
707075 too_many_atoms
105759 aniline_acyl_newd
70399 ester
45939 bromine
42093 furan
39420 alkylthio_N_aromatic
39002 aniline_no_h_newd
35117 aniline_acyl_ewd
34466 C4
18857 nitro
18626 positive
17072 aniline_h_newd
14239 enamine_2
12981 aniline_no_h_ewd
12452 acetylene
10217 oxime
9425 C5
9293 N-N
8665 aniline_h_ewd
7940 coumarin
7335 hydrazide_cyclic
6778 fluorine
6644 phthalimide
6284 thiocarbonyl_aromatic
5621 acetal_both_in_ring
5614 negative
4637 C6
4628 phosphoric_acid
4298 pyrrole
4275 chlorine
3655 aromatic_iodide
3490 acyl_sulfonamide
3267 thiophene_furan_n_acyl
2975 no_rings
2831 imine_aromatic
2782 acetal_1_in_ring
2738 isothioamide_cyclicS
2707 acyl_amide_acyclic
2367 catechol
2352 michael_demerited
2230 hemiaminal
2160 acylurea
2141 sulfonyl_imine
1839 thiol
1771 cyano
1705 phenanthrene_het
1502 acyl_hydrazone_cyclic
1387 quaternary_amine
1343 sulfonyl_n_aromatic_edg
1255 too_many_rings
1187 sulfonyl_urea
1171 acyl_isoamide_aromatic
1113 crown_2_2_acyclic
1092 sulfonic_acid
1058 het_3mem_ring_fused
1058 hydrazide_acyclic
1051 triphenylmethyl
691 acyl_amide_cyclic
598 halo_phthalazine
527 thiophene_furan_nh
512 reverse_michael
508 halo_next_to_aryl_n_w_ewg
487 isothioamide_cyclic
485 thio_ester_thione_cyclic
483 6_membered_aromatic_sulfur
214 scf3
186 too_many_atoms
155 crown_2_3_acyclic
126 vinyl_cyano_het
110 thione
101 too_many_sulphur
83 menthol
45 crown_3_3_acyclic
35 isolated_aromatic
30 michael_rejected
28 n_o_acyclic
27 fmoc
23 aniline_acyl_newd
21 thio_oxime
16 N-N
14
14 cyclohexane
14 LongCChain
14 naphthyl
13 boc
13 furan
12 positive
10 keto_carbonyl
10 nitro
10 quaternary_aryl
9 aniline_h_newd
9 phenolic_ester_or_carbamate
8 alkylthio_N_aromatic
8 quinone_para
8 thioester
7 negative
7 n_hydroxy
6 aminal_acyclic
6 enamine_2
6 ring_system_too_large_with_aromatic
5 adamantane
5 aniline_no_h_newd
5 catechol
5 diacylhydrazide
4 acetylene
4 aldehyde
4 alkyl_halide
4 coumarin
4 isodithiocarbamate
4 methylene_bis_sulfone_diaryl
4 nitro_phenol_or_aniline
4 reverse_michael
4 vinyl_ether_thioate_isoamide
3 amino_naphthalene
3 aniline_acyl_ewd
3 aniline_no_h_ewd
3 anthracene_het
3 bromine
3 C4
3 enol_or_vinyl_ether
3 fluorine
3 isothiourea_sulfonamide
3 isotopes
3 peroxide
3 tbutyl
3 thio_ester_thione_acyclic
3 too_many_aromatic_rings_in_ring_system
2 8_aminoquinoline
2 acylated_enol
2 adamantane_sub
2 alkyl_iodide
2 aniline_h_ewd
2 chlorine
2 cyano
2 cyano_methyl_amine
2 enamine
2 formylated
2 hemiaminal
2 het_3mem_ring
2 michael_demerited
2 phenolate
2 phthalimide
2 ring_system_too_large
2 schiff_base
2 thiol
2 too_many_rings
1 8_hydroxyquinoline
1 acetal_acyclic
1 acetylene_heteroatom
1 activated_ester
1 acyl_arom_n
1 acyl_sulfonamide
1 aminophenol
1 beta_lactone
1 C5
1 C6
1 CPC
1 crown_2_2_acyclic
1 hydrazide_acyclic
1 isothioamide_cyclicS
1 LargeCarbocycle
1 multiple_nitro
1 =N-N=
1 non_ring_ketal
1 penicillin_cephalosporin
1 phenylenediamine
1 phosphate_ester
1 phosphoric_acid
1 rhodanine
1 ss
1 strongly_fused_ring_system
1 sulfonic_acid
1 sulfonyl_ester
1 sulfonylmichael
1 sulfonyl_n_aromatic_edg
1 sulfonyl_n_aromatic_nedg
1 sulfonyl_urea
1 thiocarbonyl_aromatic
1 thiohydrazide
1 thiomethyl_ketone
1 triphenylmethyl
1 vinyl_cyano_2
1 vinyl_halide_2_halogens