35969
  -OEChem-05132413222D

 28 27  0     0  0  0  0  0  0999 V2000
    4.0010    1.5826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.0826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.5826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    7.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    5.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    8.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    7.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6584    0.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    1.0457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    6.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    7.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
35969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOABgAAAAAAAAAAAAAAAAAAAAAAAkAAAAAAAAAAAAAAAAHgQACAAACCjFwASCCAMAAgAIAACQCAIAAAAAAAAAAABIAAABAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyltrithian-5-amine;oxalic acid

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-5-trithianamine;oxalic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyltrithian-5-amine;oxalic acid

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyltrithian-5-amine;oxalic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-1,2,3-trithian-5-amine;ethanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl(trithian-5-yl)amine;oxalic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NS3.C2H2O4/c1-6(2)5-3-7-9-8-4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
ICTQUFQQEYSGGJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
271.00067142

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO4S3

> <PUBCHEM_MOLECULAR_WEIGHT>
271.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1CSSSC1.C(=O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1CSSSC1.C(=O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
271.00067142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$