419889
  -OEChem-04262407592D

 19 18  0     0  0  0  0  0  0999 V2000
    6.0010    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
419889

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
72.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADhgAYCCABABAAIAACQCAAAAAAAAAAAAIEAAAAAAAgAAAACAAACEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 3-aminopropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-aminopropanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 3-aminopropanoate

> <PUBCHEM_IUPAC_NAME>
ethyl 3-aminopropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 3-azanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-aminopropionic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H11NO2/c1-2-8-5(7)3-4-6/h2-4,6H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GSQBIOQCECCMOQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
117.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C5H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
117.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CCN

> <PUBCHEM_CACTVS_TPSA>
52.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
117.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$