MTK++ Latest version: 0.2.0

Fused Rings

Carbon Only Groups

# Structure Name 3L Code 8L Code Charge
1 1-naphthalene NAP FR000NAP 0
2 1-indan ID1 FR000ID1 0
3 1-inden-1-yl ID2 FR000ID2 0
4 1,10-anthracene AN1 FR000AN1 0
5 1-dioxoanthracene 1DA FR0001DA 0
6 1-fluorenone 1FO FR0001FO 0

Nitrogen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2,4,5,7-quinoline QE1 FR000QE1 0
2 2,4,6-quinoline QE2 FR000QE2 0
3 2,3,4,5,6,7,8-quinoline QE3 FR000QE3 0
4 1,3-isoquinoline IQ1 FR000IQ1 0
5 1,3,4,5,6,7,8-isoquinoline IQ2 FR000IQ2 0
6 3-phthalazine HT1 FR000HT1 0
7 3,4,5,6,7,8-phthalazine HT2 FR000HT2 0
8 2,4-phthalazinone HT3 FR000HT3 0
9 3,4-cinnoline CI1 FR000CI1 0
10 3,4,5,6,7,8-cinnoline CI2 FR000CI2 0
11 4,6,7-quinazoline IN1 FR000IN1 0
12 2,4,5,6,7,8-quinazoline IN2 FR000IN2 0
13 2,3,5,6,7,8-quinoxaline NO1 FR000NO1 0
14 2,4,6,7-pteridine ER1 FR000ER1 0
15 6,7-pterin ER2 FR000ER2 0
16 2,4-pteridine ER3 FR000ER3 0
17 2,4,6-pteridine ER4 FR000ER4 0
18 6-pterin ER5 FR000ER5 0
19 3-indole LE1 FR000LE1 0
20 4-indole LE2 FR000LE2 0
21 3,4-indole LE3 FR000LE3 0
22 3,5-indole LE4 FR000LE4 0
23 1,2,3,5-indole LE5 FR000LE5 0
24 1,3,4,5,6,7-isoindole LE6 FR000LE6 0
25 2,6,8-purine PU1 FR000PU1 0
26 3,4,5,6,7-indazole Z11 FR000Z11 0
27 1-benzotriazole Y11 FR000Y11 0
28 carbazol-9-yl X12 FR000X12 0
29 2-phenazine EZ1 FR000EZ1 0
30 1,2,3,4,5,6,7,8-phenazine EZ2 FR000EZ2 0
31 1-acridine CR1 FR000CR1 0
32 1,2,3,4,5,6,7,8,9-acridine CR2 FR000CR2 0
33 1-1,3-benzodiazepine N11 FR000N11 0
34 1-1,4-benzodiazepine N12 FR000N12 0
35 4-1,5-benzodiazepin-2-one N13 FR000N13 0

Oxygen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2-benzofuran BF1 FR000BF1 0
2 3-benzofuran BF2 FR000BF2 0
3 5-benzofuran BF3 FR000BF3 0
4 2,3,4,5,6,7-benzofuran BF4 FR000BF4 0
5 3,4,7,-courmarin CU1 FR000CU1 0
6 3,4,5,6,7,8-courmarin CU2 FR000CU2 0
7 2,2,6,7,8,9-chroman CHR FR000CHR 0
8 2,3-chromone CE1 FR000CE1 0
9 6-chromone CE2 FR000CE2 0
10 3,5,7,10,11-flavone CE3 FR000CE3 0
11 5-1,4-benzodioxane BD1 FR000BD1 0
12 4-phthalide PH1 FR000PH1 0
13 4-1,3-benzodioxole BZ1 FR000BZ1 0
14 1-dibenzofuran X11 FR000X11 0
15 1-oxanthrene XO1 FR000XO1 0
16 3,6,9-xanthen-9-yl XA1 FR000XA1 0

Sulfur Containing Groups

# Structure Name 3L Code 8L Code Charge
1 2,3,4,5,6,7-benzothiophene BN1 FR000BN1 0
2 3,6-benzothiophene BN2 FR000BN2 0
3 2,3,6-benzothiophene 3BT FR0003BT 0
4 1,3,4,5,6,7-isobenzothiophene BN4 FR000BN4 0

Multi Hetero Atom Groups

# Structure Name 3L Code 8L Code Charge
1 Benzoxazole BXZ FR000BXZ 0
2 3,4,5,6,7-benzisoxazole BI1 FR000BI1 0
2 3,5-benzisoxazole BI2 FR000BI2 0
3 2,4,5,6,7-benzothiazole BH1 FR000BH1 0
4 2,6-benzothiazole BH2 FR000BH2 0
5 2-benzothiazole BH3 FR000BH3 0
6 3-1,4-benzoxazine BX1 FR000BX1 0
7 6-1,4-benzoxazin-3(4H)-one BX2 FR000BX2 0

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