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SalvadorBrandolinSalvadorBrandolin
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Well let's see
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‎ugropy/groupscsv/abdulelah_gani/primary/primary.csv

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group|smarts|molecular_weight|group_number
2+
CH3|[CX4H3]|15.035|1
3+
CH2|[CX4H2;!R]|14.027|2
4+
CH|[CX4H;!R]|13.019|3
5+
C|[CX4H0;!R]|12.011|4
6+
CH2=CH|[CH2]=[CH]|27.046|5
7+
CH=CH|[CH;!R]=[CH;!R]|26.038|6
8+
CH2=C|[CH2]=[CH0;!R]|26.038|7
9+
CH=C|[CH;!R]=[CH0;!R]|25.03|8
10+
C=C|[CH0;!R]=[CH0;!R]|24.022|9
11+
CH2=C=CH|[CH2]=[CH0;!R]=[CH;!R]|39.0564|10
12+
CH2=C=C|[CH2]=[CH0;!R]=[CH0;!R]|38.0486|11
13+
C=C=C|[CH0;!R]=[CH0;!R]=[CH0;!R]|36.033|12
14+
CH≡C|[CH]#[CH0]|25.0298|13
15+
C≡C|[CH0]#[CH0]|24.022|14
16+
aCH|[cH]|13.019|15
17+
aC fused with aromatic ring|[cH0;$([cH0]([a])([a])[a])]|12.011|16
18+
aC fused with non-aromatic ring|[cH0;$([cH0]([a])([a])[A;R])]|12.011|17
19+
aC except as above|[cH0;!$([cH0;$([cH0]([a])([a])[A;R])]);!$([cH0]([a])([a])[a]))]|12.011|18
20+
aN in aromatic ring|[n;R]|14.007|19
21+
aC-CH3|[cH0][CX4H3]|27.046|20
22+
aC-CH2|[cH0][CX4H2;!R]|26.038|21
23+
aC-CH|[cH0][CX4H;!R]|25.03|22
24+
aC-C|[cH0][CX4H0;!R]|24.0222|23
25+
aC-CH=CH2|[cH0][CH;!R]=[CH2]|39.0564|24
26+
aC-CH=CH|[cH0][CH;!R]=[CH;!R]|38.0486|25
27+
aC-C=CH2|[cH0][CH0;!R]=[CH2]|38.0486|26
28+
aC-C≡CH|[cH0][CH0;!R]#[CH]|37.0408|27
29+
aC-C≡C|[cH0][CH0;!R]#[CH0;!R]|36.033|28
30+
OH|[OH;$([OH][#6,Si])]|17.007|29
31+
aC-OH|[cH0][OH]|29.018|30
32+
COOH|[CH0](=O)[OH]|45.017|31
33+
aC-COOH|[cH0][CH0](=O)[OH]|57.028|32
34+
CH3CO|[CH3][CH0;$(C([CH3])-[#6]),$(C([CH3])-[Si])]=O|43.045|33
35+
CH2CO|[CH2][CH0;$(C([CH2])-[#6]),$(C([CH2])-[Si])]=O|42.037|34
36+
CHCO|[CH][CH0;$(C([CH])-[#6]),$(C([CH])-[Si])]=O|41.028841|35
37+
CCO|[CH0][CH0;$(C([CH0])-[#6]),$(C([CH0])-[Si])]=O|40.021|36
38+
aC-CO|[cH0][CH0;$(C([cH0])-[#6]),$(C([cH0])-[Si])]=O|40.021|37
39+
CHO|[CH;$([CH][#6,Si])](=O)|29.018|38
40+
aC-CHO|[cH0][CH](=O)|41.029|39
41+
CH3COO|[CH3;!R][C](=O)[OH0]|59.044|40
42+
CH2COO|[CH2;!R][C](=O)[OH0]|58.036|41
43+
CHCOO|[CH;!R][C](=O)[OH0]|57.0282|42
44+
CCOO|[CH0;!R][C](=O)[OH0]|56.0204|43
45+
HCOO|[CH](=O)[OH0]|45.017|44
46+
aC-COO|[cH0][C](=O)[OH0]|56.0204|45
47+
aC-OOCH|[CH](=O)[OH0][cH0]|57.028|46
48+
aC-OOC|[CH0](=O)[OH0][cH0]|56.0202|47
49+
COO except as above|[CH0](=O)[OH0]|44.009|48
50+
CH3O|[CH3][OH0]|31.034|49
51+
CH2O|[CH2;!R][OH0]|30.026|50
52+
CH-O|[CH;!R][OH0]|29.018|51
53+
C-O|[CH0;!R][OH0]|28.0102|52
54+
aC-O|[cH0][OH0]|28.0102|53
55+
CH2NH2|[CX4H2;!R][NH2]|30.05|54
56+
CHNH2|[CX4H;!R][NH2]|29.042|55
57+
CNH2|[CX4H0;!R][NH2]|28.0342|56
58+
CH3NH|[CH3][NH]|30.05|57
59+
CH2NH|[CH2][NH]|29.042|58
60+
CHNH|[CH][NH]|28.034|59
61+
CH3N|[CH3][NH0]|29.042|60
62+
CH2N|[CH2;!R][NH0]|28.034|61
63+
aC-NH2|[cH0][NH2]|28.0342|62
64+
aC-NH|[cH0][NH]|27.0262|63
65+
aC-N|[cH0][NH0]|26.0184|64
66+
NH2 except as above|[NH2]|16.0226|65
67+
CH=N|[CH;!R]=[NH0]|27.0258|66
68+
C=N|[CH0;!R]=[NH0]|26.018|67
69+
CH2CN|[CH2;!R][C]#[N]|40.045|68
70+
CHCN|[CH;!R][C]#[N]|39.0372|69
71+
CCN|[CH0;!R][C]#[N]|38.0294|70
72+
aC-CN|[cH0][C]#[N]|38.0294|71
73+
CN except as above|[C;!R]#[N]|26.018|72
74+
CH2NCO|[CH2][NH0]=[C]=[O]|56.0436|73
75+
CHNCO|[CH][NH0]=[C]=[O]|55.0358|74
76+
CNCO|[CH0][NH0]=[C]=[O]|54.028|75
77+
aC-NCO|[cH0][NH0]=[C]=[O]|54.028|76
78+
CH2NO2|[CH2]N(=O)(=O)|60.032|77
79+
CHNO2|[CH]N(=O)(=O)|59.024|78
80+
CNO2|[CH0]N(=O)(=O)|58.016|79
81+
aC-NO2|[cH0]N(=O)(=O)|58.016|80
82+
NO2 except as above|N(=O)(=O)|46.005|81
83+
ONO|[NH](O)=O|30.006|82
84+
ONO2|[O][NH0](=O)=O|62.004|83
85+
HCON(CH2)2|[CH2]N([CH2])[CH]=O|71.078|84
86+
HCONHCH2|[CH2][NH][CH]=O|71.078|85
87+
CONH2|[CH0](=O)([NH2])|44.0326|86
88+
CONHCH3|[CH0](=O)([NH][CH3])|58.0592|87
89+
CONHCH2|[CH0](=O)([NH][CH2])|57.0514|88
90+
CON(CH3)2|[CH0](=O)([N]([CH3])[CH3])|72.0858|89
91+
CONCH3CH2|[CH0](=O)([N]([CH3])[CH2])|71.078|90
92+
CON(CH2)2|[CH0](=O)([N]([CH2])[CH2])|70.0702|91
93+
CONHCO|[CH0](=O)[NH][CH0](=O)|71.0348|92
94+
CONCO|[CH0](=O)[NH0][CH0](=O)|70.027|93
95+
aC-CONH2|[cH0][CH0](=O)[NH2]|56.0436|94
96+
aC-NH(CO)H|[cH0][NH][CH]=O|56.0436|95
97+
aC-N(CO)H|[cH0][NH0][CH]=O|55.0358|96
98+
aC-CONH|[cH0][CH0](=O)[NH]|55.0358|97
99+
aC-NHCO|[cH0][NH][CH0](=O)|55.0358|98
100+
aC-(N)CO|[cH0][NH0][CH0](=O)|54.028|99
101+
NHCONH|[NH][CH0](=O)[NH]|58.0396|100
102+
NH2CONH|[NH2][CH0](=O)[NH]|59.0474|101
103+
NH2CON|[NH2][CH0](=O)[NH0]|58.0396|102
104+
NHCON|[NH][CH0](=O)[NH0]|57.0318|103
105+
NCON|[NH0][CH0](=O)[NH0]|56.0239|104
106+
aC-NHCONH2|[NH2][CH0](=O)[NH][cH0]|71.0584|105
107+
aC-NHCONH|[NH][CH0](=O)[NH][cH0]|70.0506|106
108+
NHCO except as above|[NH][CH0]=O|43.0248|107
109+
CH2Cl|[CH2][Cl]|49.48|108
110+
CHCl|[CH][Cl]|48.472|109
111+
CCl|[CH0][Cl]|47.464|110
112+
CHCl2|[CH](Cl)[Cl]|83.925|111
113+
CCl2|[CH0](Cl)[Cl]|82.917|112
114+
CCl3|[CH0](Cl)(Cl)[Cl]|118.37|113
115+
CH2F|[CH2][F]|33.0246|114
116+
CHF|[CH][F]|32.0168|115
117+
CF|[CH0][F]|31.009|116
118+
CHF2|[CH]([F])[F]|51.0148|117
119+
CF2|[CH0]([F])[F]|50.007|118
120+
CF3|[CH0]([F])([F])[F]|70.0128|119
121+
CCl2F|[CH0](Cl)(Cl)[F]|101.915|120
122+
HCClF|[CH](Cl)[F]|67.4698|121
123+
CClF2|[CH0](Cl)(F)[F]|85.46|122
124+
aC-Cl|[cH0][Cl]|47.464|123
125+
aC-F|[cH0][F]|31.009|124
126+
aC-I|[cH0][I]|138.911|125
127+
aC-Br|[cH0][Br]|91.915|126
128+
-I except as above|[I]|126.9|127
129+
-Br except as above|[Br]|79.904|128
130+
-F except as above|[F]|18.998|129
131+
-Cl except as above|[Cl]|35.453|130
132+
CHNOH|[CH]=[NH0][OH]|44.0326|131
133+
CNOH|[CH0]=[NH0][OH]|43.0248|132
134+
aC-CHNOH|[cH0][CH]=[NH0][OH]|44.0326|133
135+
OCH2CH2OH|[OH][CH2][CH2][OH0]|61.059|134
136+
OCHCH2OH|[OH][CH2][CH][OH0]|60.0512|135
137+
OCH2CHOH|[OH][CH][CH2][OH0]|60.0512|136
138+
-O-OH|[OH0][OH]|33.0058|137
139+
CH2SH|[CH2][SH]|47.0994|138
140+
CHSH|[CH][SH]|46.0916|139
141+
CSH|[CH0][SH]|45.0838|140
142+
aC-SH|[cH0][SH]|45.0838|141
143+
-SH except as above|[SH]|33.0728|142
144+
CH3S|[CH3][SH0]|47.0994|143
145+
CH2S|[CH2][SH0]|46.0916|144
146+
CHS|[CH][SH0]|45.0838|145
147+
CS|[CH0][SH0]|44.076|146
148+
aC-S-|[cH0][SH0]|44.076|147
149+
SO|[SX3H0]=[OH0]|48.064|148
150+
SO2|[OH0]=[SX4H0]=[OH0]|64.063|149
151+
SO3 (sulfite)|[OH0]-[SX3H0](=[OH0])-[OH0]|80.062|150
152+
SO3 (Sulfonate)|[OH0]-[SX4H0](=[OH0])=[OH0]|80.062|151
153+
SO4 (Sulfate)|[OH0]-[SX4H0](-[OH0])(=[OH0])=[OH0]|96.061|152
154+
aC-SO|[cH0][SX3H0]=[OH0]|60.075|153
155+
aC-SO2|[cH0][SX4H0](=[OH0])=[OH0]|76.074|154
156+
PH (phosphine)|[PX3H]|31.9818|155
157+
P (Phospine)|[PX3H0]|30.974|156
158+
PO3 (Phospite)|[PX3H0]([OH0])([OH0])[OH0]|78.971|157
159+
PHO3 (Phosponate)|[PX4H1](=[OH0])(-[OH0])-[OH0]|79.9788|158
160+
PO3 (Phosponate)|[PX4H0](=[OH0])(-[OH0])-[OH0]|78.971|159
161+
PHO4 (Phospate)|[PX4H0](=[OH0])(-[OH1])(-[OH0])-[OH0]|95.9778|160
162+
PO4 (Phospate)|[PX4H0](=[OH0])(-[OH0])(-[OH0])-[OH0]|94.97|161
163+
aC-PO4|[cH0][PX4H0](=[OH0])(-[OH0])(-[OH0])-[OH0]|106.981|162
164+
aC-P|[cH0][PX3H0]|42.985|163
165+
CO3 (Carbonate)|[CH0](=O)(-[OH0])-[OH0]|60.008|164
166+
C2H3O|[CH2]([O]1)[CH]1|43.0444|165
167+
C2H2O|[CH]([O]1)[CH]1|42.0366|166
168+
C2HO|[CH0]([O]1)[CH]1|41.0288|167
169+
CH2 (cyclic)|[CX4H2;R]|14.027|168
170+
CH (cyclic)|[CX4H;R]|13.019|169
171+
C (cyclic)|[CX4H0;R]|12.011|170
172+
CH=CH (cyclic)|[CH;R]=[CH;R]|26.038|171
173+
CH=C (cyclic)|[CH;R]=[CH0;R]|25.03|172
174+
C=C (cyclic)|[CH0;R]=[CH0;R]|24.022|173
175+
CH2=C (cyclic)|[CH2]=[CH0;R]|26.038|174
176+
NH (cyclic)|[NX2H;R]|15.0148|175
177+
N (cyclic)|[NH0;R]|14.007|176
178+
CH=N (cyclic)|[CH;R]=[NH0;R]|27.0258|177
179+
C=N (cyclic)|[CH0;R]=[NH0;R]|26.018|178
180+
O (cyclic)|[OH0;R]|15.999|179
181+
CO (cyclic)|[CH0;R]=O|28.01|180
182+
S (cyclic)|[SX2H0;R]|32.065|181
183+
SO2 (cyclic)|[SH0;R](=O)(=O)|64.063|182
184+
>NH|[NX2H;!R]|15.0148|183
185+
-O-|[OX2H0;!R]|15.999|184
186+
-S-|[SX2H0;!R]|32.065|185
187+
>CO|[CX4H0;!R]=O|28.01|186
188+
PO2|[PX3H0]([OH0])([OH0])|62.972|187
189+
CH-N|[CH][NH0;!R]|27.0258|188
190+
SiHO|[SiX4H][OH0]|45.0928|189
191+
SiO|[SiX4H0][OH0]|44.085|190
192+
SiH2|[SiX4H2]|30.1016|191
193+
SiH|[SiX4H]|29.0938|192
194+
Si|[SiX4H0]|28.086|193
195+
? (CH3)3N|||194
196+
N=N (cyclic)|[NH0;R]=[NH0;R]|28.014|195
197+
Ccyclic=N-|[CH0;R]=[NH0;!R]|26.018|196
198+
Ccyclic=CH-|[CH0;R]=[CH;!R]|25.0298|197
199+
Ccyclic=NH|[CH0;R]=[NH]|27.0258|198
200+
N=O|[NH0]=O|30.006|199
201+
Ccyclic=C|[CH0;R]=[CH0;!R]|24.022|200
202+
P=O|[PX5H0]=O|46.973|201
203+
N=N|[NH0;!R]=[NH0;!R]|28.014|202
204+
C=NH|[CH0]=[NH]|27.0258|203
205+
>C=S|[CX3H0]=[SH0]|44.076|204
206+
aC-CON|[cH0][CH0](=O)[NH0]|54.028|205
207+
aC=O|[CH0;R]=O|28.01|206
208+
aN-|[NX3H0;R]|14.007|207
209+
-Na|[Na]|22.99|208
210+
-K|[K]|39.098|209
211+
HCONH|[CH](=O)[NH]|44.0326|210
212+
CHOCH|[CH]([O]1)[CH]1|42.0366|211
213+
C2O|[CH0]([O]1)[CH0]1|40.021|212
214+
SiH3|[SiX4H3]|31.1094|213
215+
SiH2O|[SiX4H2][OH0]|46.1006|214
216+
CH=C=CH|[CH]=[CH0]=[CH]|38.0486|215
217+
CH=C=C|[CH]=[CH0]=[CH0]|37.0408|216
218+
OP(=S)O|[PX4H0]([OH0])([OH0])=[SH0]|95.037|217
219+
? R|||218
220+
CF2cyclic|[CH0;R]([F])[F]|50.007|219
221+
CFcyclic|[CH0;R]([F])[!F]|31.009|220

‎ugropy/groupscsv/abdulelah_gani/secondary/secondary.csv

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1+
(CH3)2CH
2+
(CH3)3C
3+
CH(CH3)CH(CH3)
4+
CH(CH3)C(CH3)2
5+
C(CH3)2C(CH3)2
6+
CHn=CHm-CHp=CHk (k,m,n,p in 0..2)
7+
CH3-CHm=CHn (m,n in 0..2)
8+
CH2-CHm=CHn (m,n in 0..2)
9+
CHp-CHm=CHn (m,n in 0..2; p in 0..1)
10+
CHCHO or CCHO
11+
CH3COCH2
12+
CH3COCH or CH3COC
13+
CHCOOH or CCOOH
14+
CH3COOCH or CH3COOC
15+
CO-O-CO
16+
CHOH
17+
COH
18+
CH3COCHnOH (n in 0..2)
19+
NCCHOH or NCCOH
20+
OH-CHn-COO (n in 0..2)
21+
CHm(OH)CHn(OH) (m,n in 0..2)
22+
CHm(OH)CHn(NHp) (m,n,p in 0..2)
23+
CHm(NH2)CHn(NH2) (m,n in 0..2)
24+
CHm(NH)CHn(NH2) (m,n in 1..2)
25+
H2NCOCHnCHmCONH2 (m,n in 1..2)
26+
CHm(NHn)-COOH (m,n in 0..2)
27+
HOOC-CHn-COOH (n in 1..2)
28+
HOOC-CHn-CHm-COOH (n, m in 1..2)
29+
HO-CHn-COOH (n in 1..2)
30+
NH2-CHn-CHm-COOH (n, m in 1..2)
31+
CH3-O-CHn-COOH (n in 1..2)
32+
HS-CH-COOH
33+
HS-CHn-CHm-COOH (n, m in 1..2)
34+
NC-CHn-CHm-CN (n, m in 1..2)
35+
OH-CHn-CHm-CN (n, m in 1..2)
36+
HS-CHn-CHm-SH (n, m in 1..2)
37+
COO-CHn-CHm-OOC (n, m in 1..2)
38+
OOC-CHm-CHm-COO (n, m in 1..2)
39+
NC-CHn-COO (n in 1..2)
40+
COCHnCOO (n in 1..2)
41+
CHm-O-CHn=CHp (m,n,p in 0..3)
42+
CHm=CHn-F (m,n in 0..2)
43+
CHm=CHn-Br (m,n in 0..2)
44+
CHm=CHn-I (m,n in 0..2)
45+
CHm=CHn-Cl (m,n in 0..2)
46+
CHm=CHn-CN (m,n in 0..2)
47+
CHn=CHm-COO-CHp (m,n,p in 0..3)
48+
CHm=CHn-CHO (m,n in 0..2)
49+
CHm=CHn-COOH (m,n in 0..2)
50+
aC-CHn-X (n in 1..2) X: Halogen
51+
aC-CHn-NHm (n in 1..2; m in 0..2))
52+
aC-CHn-O- (n in 1..2)
53+
aC-CHn-OH (n in 1..2)
54+
aC-CHn-CN (n in 1..2)
55+
aC-CHn-CHO (n in 1..2)
56+
aC-CHn-SH (n in 1..2)
57+
aC-CHn-COOH (n in 1..2)
58+
aC-CHn-CO- (n in 1..2)
59+
aC-CHn-S- (n in 1..2)
60+
aC-CHn-OOC-H (n in 1..2)
61+
aC-CHm-NO2 (n in 1..2)
62+
aC-CHn-CONH2 (n in 1..2)
63+
aC-CHn-OOC (n in 1..2)
64+
aC-CHn-COO (n in 1..2)
65+
aC-SO2-OH
66+
aC-CH(CH3)2
67+
aC-C(CH3)3
68+
aC-CF3
69+
(CHn=C)(cyc)-CHO (n in 0..2)
70+
(CHn=C)cyc-COO-CHm (n,m in 0..3)
71+
(CHn=C)cyc-CO- (n in 0..2)
72+
(CHn=C)cyc-CH3 (n in 0..2)
73+
(CHn=C)cyc-CH2 (n in 0..2)
74+
(CHn=C)cyc-CN (n in 0..2)
75+
(CHn=C)cyc-Cl (n in 0..2)
76+
CHcyc-CH3
77+
CHcyc-CH2
78+
CHcyc-CH
79+
CHcyc-C
80+
CHcyc-CH=CHn (n in 1..2)
81+
CHcyc-C=CHn (n in 1..2)
82+
CHcyc-Cl
83+
CHcyc-F
84+
CHcyc-OH
85+
CHcyc-NH2
86+
CHcyc-NH-CHn (n in 0..3)
87+
CHcyc-N-CHn (n in 0..3)
88+
CHcyc-SH
89+
CHcyc-CN
90+
CHcyc-COOH
91+
CHcyc-CO
92+
CHcyc-NO2
93+
CHcyc-S-
94+
CHcyc-CHO
95+
CHcyc-O-
96+
CHcyc-OOCH
97+
CHcyc-COO
98+
CHcyc-OOC
99+
Ccyc-CH3
100+
Ccyc-CH2
101+
Ccyc-OH
102+
>Ncyc-CH3
103+
>Ncyc-CH2
104+
AROMRINGs1s2
105+
AROMRINGs1s3
106+
AROMRINGs1s4
107+
AROMRINGs1s2s3
108+
AROMRINGs1s2s4
109+
AROMRINGs1s3s5
110+
AROMRINGs1s2s3s4
111+
AROMRINGs1s2s3s5
112+
AROMRINGs1s2s4s5
113+
PYRIDINEs2
114+
PYRIDINEs3
115+
PYRIDINEs4
116+
PYRIDINEs2s3
117+
PYRIDINEs2s4
118+
PYRIDINEs2s5
119+
PYRIDINEs2s6
120+
PYRIDINEs3s4
121+
PYRIDINEs3s5
122+
PYRIDINEs2s3s6
123+
(CHn=CHm)cyc-COOH
124+
AROMRINGs1s2s3s4s5
125+
aC-NHCOCH2N
126+
(N=C)cyc-CH3
127+
aC-CONH(CH2)2N
128+
aC-SO2NHn (n>=0;n<3)
129+
aC-SO2NHn (n>=0;n<3)
130+
aC-SO2NHn (n>=0;n<3)

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