MTK++ Latest version: 0.2.0

Terminal Group Fragments

Carbon Only Groups

# Structure Name 3L Code 8L Code Charge
1 Methyl CH3 TF000CH3 0
2 Ethyl ETH TF000ETH 0
3 Propyl PYL TF000PYL 0
4 isopropyl IPL TF000IPL 0
5 n-butyl NBL TF000NBL 0
6 sec-butyl SBL TF000SBL 0
7 Isobutyl IBL TF000IBL 0
8 tert-butyl TBL TF000TBL 0
9 Vinyl AK1 TF000AK1 0
10 Alkynyl TLK TF000TLK 0

Nitrogen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 Primary Amine PAM TF000PAM 0
2 NH3 NH3 TF000NH3 1
3 NHMe NHM TF000NHM 0
4 NHEt NHE TF000NHE 0
5 NHPr NHP TF000NHP 0
6 NHi-Pr NHI TF000NHI 0
7 NMe2 NM2 TF000NM2 0
8 Primary aldimine PAD TF000PAD 0
9 Nitrile NIT TF000NIT 0
10 Isonitrile INI TF000INI 0
11 Azide AZD TF000AZD 0
12 Diazonium DZM TF000DZM +1
13 Amidine AMD TF000AMD +1

Oxygen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 Primary Alcohol POL TF000POL 0
2 Aromatic Alcohol ARA TF000ARA 0
3 Methyl ether OME TF000OME 0
4 Ethyl ether OET TF000OET 0
5 Propyl ether OPR TF000OPR 0
6 Isopropyl ether OIP TF000OIP 0
7 Aldehyde ALD TF000ALD 0
8 Carboxylic Acid CAA TF000CAA 0
9 Carboxylate CAR TF000CAR -1
10 Alphahydroxy Acid AHA TF000AHA 0
11 Hydroperoxide HPO TF000HPO 0
12 Acyl fluoride ACF TF000ACF 0
13 Acyl Chloride ACC TF000ACC 0
14 Acyl Bromide ACB TF000ACB 0
15 Acyl Iodide ACI TF000ACI 0

Sulfur Containing Groups

# Structure Name 3L Code 8L Code Charge
1 Thiol RSH TF000RSH 0
2 Methyl thioether SME TF000SME 0
3 SEt SET TF000SET 0
4 SPr SPR TF000SPR 0
5 SiPr SIP TF000SIP 0
6 Thioaldehyde TAD TF000TAD 0
7 Sulfenic Acid Fluoride SAF TF000SAF 0
8 Sulfenic Acid Chloride SAC TF000SAC 0
9 Sulfenic Acid Bromide SAB TF000SAB 0
10 Sulfenic Acid Iodide SAI TF000SAI 0

Halogen Containing Groups

# Structure Name 3L Code 8L Code Charge
1 Fluoride FL1 TF000FL1 0
2 Chloride CL1 TF000CL1 0
3 Bromide BR1 TF000BR1 0
4 Iodide IO1 TF000IO1 0
5 Trifluromethyl 3FM TF0003FM 0
6 Trichloromethyl 3CM TF0003CM 0

Multi Hetero Atom Groups

# Structure Name 3L Code 8L Code Charge
1 Primary Amide PMD TF000PMD 0
2 Carboxylic Acid Azide CAZ TF000CAZ 0
3 Hydroxamic Acid HOA TF000HOA 0
4 Acyl Cyanide ACY TF000ACY 0
5 Cyanate CYN TF000CYN 0
6 Thiocyanate TCY TF000TCY 0
7 Isocyanate ICY TF000ICY 0
8 Isothiocyanate ITC TF000ITC 0
9 Nitroso NRS TF000NRS 0
10 Nitro NRO TF000NRO 0
11 Nitrite NRT TF000NRT 0
12 Nitrate NRA TF000NRA 0
13 Sulfonic acid SNA TF000SNA 0
14 Sulfinic Acid SIA TF000SIA 0
15 Sulfenic Acid SEA TF000SEA 0
16 Boronic Acid BOA TF000BOA 0
17 Thiocarboxylate TCA TF000TCA -1
18 Dithiocarboxylate DTC TF000DTC -1
19 Thiocarboxylic Acid TCO TF000TCO 0
20 Dithiocarboxylic Acid TCS TF000TCS 0
21 Sulfonic Fluoride SOF TF000SOF 0
22 Sulfonic Chloride SOC TF000SOC 0
23 Sulfonic Bromide SOB TF000SOB 0
24 Sulfonic Iodide SOI TF000SOI 0
25 Sulfinic Acid Fluoride SIF TF000SIF 0
26 Sulfinic Acid Chloride SIC TF000SIC 0
27 Sulfinic Acid Bromide SIB TF000SIB 0
28 Sulfinic Acid Iodide SII TF000SII 0
29 Phosphonic Acid PPA TF000PPA 0
30 Phosphoric Acid PP2 TF000PP2 0
31 Phosphate PP3 TF000PP3 -2

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