119
  -OEChem-01070812162D

 16 15  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  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  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADBgAQACABAAgAIAACQCAAAAAAAAAAAAIEAAAAAABAAgAAAQAAEEAAAAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-aminobutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminobutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-aminobutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-aminobutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H

> <PUBCHEM_CACTVS_XLOGP>
-0.7

> <PUBCHEM_EXACT_MASS>
103.063329

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
103.11976

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(=O)O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CC(=O)O)CN

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
103.063329

> <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_SUBSTANCE_ID>
588080

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008874

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-aminobutanoic acid
56-12-2
BUTANOIC ACID,4-AMINO   4-AMINO,BUTYRIC ACID
InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7
butanoic acid, 4-amino-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
56-12-2

> <PUBCHEM_XREF_EXT_ID>
10008874

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008874

> <PUBCHEM_CID_ASSOCIATIONS>
119  1

$$$$