70638709
  -OEChem-04162415382D

 48 44  0     0  0  0  0  0  0999 V2000
    6.2089    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    8.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    7.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    5.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5424    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    4.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    4.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    5.5119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    0.8549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0449    8.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9710    8.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 41  1  0  0  0  0
  2 20  1  0  0  0  0
  2 42  1  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAQCAAADACAmAAyCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIICKAERCAYAAggAAIiAcAgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;m-xylene;propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;propanoic acid;1,3-xylene

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;propanoic acid;1,3-xylene

> <PUBCHEM_IUPAC_NAME>
azane;propanoic acid;1,3-xylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;1,3-dimethylbenzene;propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;m-xylene;propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10.2C3H6O2.2H3N/c1-7-4-3-5-8(2)6-7;2*1-2-3(4)5;;/h3-6H,1-2H3;2*2H2,1H3,(H,4,5);2*1H3

> <PUBCHEM_IUPAC_INCHIKEY>
RRIHSCHEFUYNRP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
288.20490738

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)O.CCC(=O)O.CC1=CC(=CC=C1)C.N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O.CCC(=O)O.CC1=CC(=CC=C1)C.N.N

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.20490738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$