12432
  -OEChem-05102418332D

 12 10  0     0  0  0  0  0  0999 V2000
    2.2690    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    4.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
31

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAQCAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid;ammonia

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid;ammonia

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetic acid;azane

> <PUBCHEM_IUPAC_NAME>
acetic acid;azane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid;ammonia

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H4O2.H3N/c1-2(3)4;/h1H3,(H,3,4);1H3

> <PUBCHEM_IUPAC_INCHIKEY>
USFZMSVCRYTOJT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
77.047678466

> <PUBCHEM_MOLECULAR_FORMULA>
C2H7NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
77.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O.N

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.047678466

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$