6992099
  -OEChem-05102414512D

 16 15  0     0  0  0  0  0  0999 V2000
    2.0000    0.7315    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2315    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6992099

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
57.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACADBgAQACABAAAAIAACQCAAAAAAAAAAAAIEAAAAAABAAgAAAAAAEEAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-azaniumylbutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-ammoniobutanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-azaniumylbutanoate

> <PUBCHEM_IUPAC_NAME>
4-azaniumylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azaniumylbutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-ammoniobutyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
BTCSSZJGUNDROE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-2.5

> <PUBCHEM_EXACT_MASS>
103.063328530

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)[O-])C[NH3+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)[O-])C[NH3+]

> <PUBCHEM_CACTVS_TPSA>
67.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063328530

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$