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V3 molfile of polyethyleneoxide creates error #146

@gblanke02

Description

@gblanke02

Based on the Web Demo tool the V2 molfile of Polyethyleneoxide was copied into the molfie section:


  ACCLDraw07292516342D

  5  4  0  0  0  0  0  0  0  0999 V2000
    4.5313   -7.7188    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5773   -7.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005   -7.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6236   -7.7189    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  STY  1   1 SRU
M  SLB  1   1   1
M  SCN  1   1 HT 
M  SAL   1  3   3   2   4
M  SBL   1  2   1   4
M  SDI   1  4    5.0427   -8.0142    5.0427   -6.8328
M  SDI   1  4    8.1120   -6.8329    8.1120   -8.0142
M  SMT   1 n
M  END

Using the Polymer functionality you get correctly:

InChI=1B/C2H4OZz2/c4-2-1-3-5/h1-2H2/z101-1-3(5-3,4-2)

If you copy the same structure in V3 molfile format you receive the following error message:


  ACCLDraw07292516342D

  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 5 4 1 0 0
M  V30 BEGIN ATOM
M  V30 1 * 4.5313 -7.7188 0 0 
M  V30 2 C 5.5541 -7.1282 0 0 
M  V30 3 C 6.5773 -7.7189 0 0 
M  V30 4 O 7.6005 -7.1282 0 0 
M  V30 5 * 8.6236 -7.7189 0 0 
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2 
M  V30 2 1 2 3 
M  V30 3 1 3 4 
M  V30 4 1 4 5 
M  V30 END BOND
M  V30 BEGIN SGROUP
M  V30 1 SRU 1 ATOMS=(3 3 2 4) XBONDS=(2 1 4) BRKXYZ=(9 5.04 -8.01 0 5.04 -
M  V30 -6.83 0 0 0 0) BRKXYZ=(9 8.11 -6.83 0 8.11 -8.01 0 0 0 0) -
M  V30 CONNECT=HT LABEL=n 
M  V30 END SGROUP
M  V30 END CTAB
M  END
InChI options: -Polymers
Error 101 (no InChI; V3000 star atoms ignored; Bond to nonexistent atom) inp

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