70638924
  -OEChem-04232415022D

 48 44  0     0  0  0  0  0  0999 V2000
    0.5369    2.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    7.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    7.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2825    6.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    7.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    8.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    8.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    8.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2266    6.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    6.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    8.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    7.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5471    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    6.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    6.2523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    7.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    7.3799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    2.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    5.8680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1486    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 41  1  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
55.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAQCAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAIAAAAAQAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;cyclohexane;propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;cyclohexane;propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;cyclohexane;propanoic acid

> <PUBCHEM_IUPAC_NAME>
azane;cyclohexane;propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;cyclohexane;propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;cyclohexane;propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12.2C3H6O2.2H3N/c1-2-4-6-5-3-1;2*1-2-3(4)5;;/h1-6H2;2*2H2,1H3,(H,4,5);2*1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSHMASNFONJDAB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
266.22055744

> <PUBCHEM_MOLECULAR_FORMULA>
C12H30N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
266.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)O.CCC(=O)O.C1CCCCC1.N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O.CCC(=O)O.C1CCCCC1.N.N

> <PUBCHEM_CACTVS_TPSA>
76.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.22055744

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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

$$$$