102560
  -OEChem-05231318362D

 21 19  0     1  0  0  0  0  0999 V2000
    2.2020    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
82.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjhgAYCCABABAAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAADAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-aminopropanoate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminopropanoic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME>
ethyl 2-aminopropanoate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-azanylpropanoate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminopropionic acid ethyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2.ClH/c1-3-8-5(7)4(2)6;/h4H,3,6H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
JCXLZWMDXJFOOI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
153.055656

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
153.60728

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C(C)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C(C)N.Cl

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.055656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
5  4  3

$$$$