MTK++ Latest version: 0.2.0

5 Member Rings Fragments

Carbon Only Groups

# Structure Name 3L Code 8L Code Charge
1 1,2-cyclopentadiene PT1 5MR00PT1 0
2 1,3-cyclopentadiene PT2 5MR00PT2 0
3 1,4-cyclopentadiene PT3 5MR00PT3 0
4 2,3-cyclopentadiene PT4 5MR00PT4 0
5 2-cyclopentan-1-one PT5 5MR00PT5 0
6 Cyclopentyl CPL 5MR00CPL 0

Nitrogen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2,3-pyrrole YR1 5MR00YR1 0
2 1,3,4-pyrrole YR2 5MR00YR2 0
3 1,2,3,4,5-pyrrole YR3 5MR00YR3 0
4 2,3,4,5-pyrrole YR4 5MR00YR4 0
5 1,3,5-pyrazole PRZ 5MR00PRZ 0
6 1-pyrazoline RA1 5MR00RA1 0
7 3-pyrazoline RA2 5MR00RA2 0
8 1,3-pyrazoline RA3 5MR00RA3 0
9 1-pyrazolidine RI1 5MR00RI1 0
10 1,4-pyrazolidine-3,5-dione RI2 5MR00RI2 0
11 1,2,4-imidazole IDZ 5MR00IDZ 0
12 3-imidazoline IZ1 5MR00IZ1 0
13 1-imidazolidine IM1 5MR00IM1 0
14 1,3-imidazolidine IM2 5MR00IM2 0
15 1-imidazolidinone IM3 5MR00IM3 0
16 1,3-imidazolidinone IM4 5MR00IM4 0
17 1,3-imidazoline-2,4-dione IM5 5MR00IM5 0
18 1,4,5-1,2,3-triazole AZ1 5MR00AZ1 0
19 1,3,5-1,2,4-triazole PRR 5MR00PRR 0
20 1-H-tetrazole TZ1 5MR00TZ1 0
21 tetrazole TZ2 5MR00TZ2 -1
22 pentazole PZ1 5MR00PZ1 0
23 1-pyrrolidine RD1 5MR00RD1 0
24 1-pyrrolidone RD2 5MR00RD2 0
25 1-pyrrolidine-2,5-dione RD3 5MR00RD3 0

Oxygen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2-furan FN1 5MR00FN1 0
2 3-furan FN2 5MR00FN2 0
3 2,3-furan FN3 5MR00FN3 0
4 3,4-furan FN4 5MR00FN4 0
5 5-R-gamma-Lactone FN5 5MR00FN5 0
6 4,4,5,5-1,3-dioxolan-2-one XL1 5MR00XL1 0

Sulfur Containing Groups

# Structure Name 3L Code 8L Code Charge
1 3-thiophene 3TP 5MR003TP 0
2 2,3-thiophene 23T 5MR0023T 0
3 3,4-thiophene 34T 5MR0034T 0
4 2,5-thiophene 25T 5MR0025T 0

Multi Hetero Atom Groups

# Structure Name 3L Code 8L Code Charge
1 2,4,5-oxazole OZO 5MR00OZO 0
2 3,5-isoxazole IOZ 5MR00IOZ 0
3 2-oxazoline ZO1 5MR00ZO1 0
4 2-1,3-oxazol-4-one ZO2 5MR00ZO2 0
5 3,5-oxazolidinone AO1 5MR00AO1 0
6 3,4,4,5,5-oxazolidinone AO2 5MR00AO2 0
7 2,5-1,3,4-oxadiazole DZ1 5MR00DZ1 0
8 3,4-1,2,5-oxadiazole DZ2 5MR00DZ2 0
9 4,5-thiazole TZL 5MR00TZL 0
10 2,4,5-thiazole TIZ 5MR00TIZ 0
11 2-thiazoline ZL1 5MR00ZL1 0
12 2,4-1,3-thiazolidine IL1 5MR00IL1 0
13 2-1,3-thiazolidine IL2 5MR00IL2 0
14 2,3,4-1,3-thiazolidine IL3 5MR00IL3 0
15 5-thiazolidinedione TLD 5MR00TLD 0
16 4,5-1,2,3-thiadiazole DI1 5MR00DI1 0
17 5-1,2,3-thiadiazole DI2 5MR00DI2 0
18 3,4-1,2,5-thiadiazole DI3 5MR00DI3 0
19 2,5-1,3,4-thiadiazole DI4 5MR00DI4 0

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