MTK++ Latest version: 0.2.0

6 Member Rings Fragments

Carbon Only Groups

# Structure Name 3L Code 8L Code Charge
1 Phenyl BNZ 6MR00BNZ 0
2 1,2-Phenyl OSB 6MR00OSB 0
3 1,3-Phenyl MSB 6MR00MSB 0
4 1,4-Phenyl PSB 6MR00PSB 0
5 Cyclohexyl 6CH 6MR006CH 0
6 1,1-cyclohexane 11C 6MR0011C 0
7 1,2-cyclohexene 12C 6MR0012C 0

Nitrogen Only Groups

# Structure Name 3L Code 8L Code Charge
1 2-pyridine 2PY 6MR002PY 0
2 3-pyridine 3PY 6MR003PY 0
3 4-pyridine 4PY 6MR004PY 0
4 2,5-pyridine PY2 6MR00PY2 0
5 3,4-pyridine PY3 6MR00PY3 0
6 1-piperidine 1PP 6MR001PP 0
7 2-pyrazine ZI1 6MR00ZI1 0
8 2,3,5,6-pyrazine ZI2 6MR00ZI2 0
9 1-piperazine PPZ 6MR00PPZ 0
10 1,4-piperazine PZ2 6MR00PZ2 0
11 1-pyrimidine MI1 6MR00MI1 0
12 1,5-pyrimidine-2,4-dione MI2 6MR00MI2 0
13 3,4-pyridazine ZA1 6MR00ZA1 0
14 3,6-pyridazine ZA2 6MR00ZA2 0
15 3,4,5,6-pyridazine ZA3 6MR00ZA3 0
16 2,6-pyridazin-3-one ZA4 FR000ZA4 0
17 2,4-1,3,5-triazine A11 6MR00A11 0
18 2,4,6-1,3,5-triazine A12 6MR00A12 0
19 5,5-barbituricAcid B11 6MR00B11 0
20 1,5,5-barbituricAcid B12 6MR00B12 0

Oxygen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2-phenol 2PO 6MR002PO 0
2 3,4-diphenol 3PO 6MR003PO 0
3 2-diphenylether DPE 6MR00DPE 0
4 1,4-benzoate 14B 6MR0014B 0
5 1,4-benzoate ester BE1 6MR00BE1 0
6 2,3,4,5,6-benzoate 1B4 6MR001B4 0
7 2,3,4,5,6-benzoate ester BE2 6MR00BE2 0
8 2-4H-pyran C11 6MR00C11 0
9 2,3,4,4,5,6-4H-pyran C12 6MR00C12 0
10 4-oxane D11 6MR00D11 0
11 2,2,3,3,4,4,5,5,6,6-oxane D12 6MR00D12 0
12 alpha-D-glucose ADG 6MR00ADG 0
13 alpha-*D-glucose ASD 6MR00ASD 0
14 2-deoxy-alpha-*D-glucose. 2DA 6MR002DA 0
15 6-R-delta-Lactone E11 6MR00E11 0
16 6-R-delta-Lactam E12 6MR00E12 0

Multi Hetero Atom Groups

# Structure Name 3L Code 8L Code Charge
1 Morpholine MOR 6MR00MOR 0
2 Thiomorpholine MR1 6MR00MR1 0
3 2-pyridone 2YO 6MR002YO 0
4 2-thiopyridone 2TP 6MR002TP 0
5 2-iminopyridine 2IP 6MR002IP 0

Generated on Fri Dec 23 2011 09:28:54 for MTK++ by Doxygen 1.7.5.1