14113
  -OEChem-04182412372D

 26 26  0     1  0  0  0  0  0999 V2000
    6.0010    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  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 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14113

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQDBmAQwCIBAAgCIAiDSCAACAAAgAAAIiIEAAIgIIDKAkRGAYAAkkAAIiAe8yOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-3-phenyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-3-phenylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-3-phenylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
4-amino-3-phenylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-3-phenyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-3-phenyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13NO2/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
DAFOCGYVTAOKAJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.6

> <PUBCHEM_EXACT_MASS>
179.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
179.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CC(=O)O)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CC(=O)O)CN

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
179.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
4  6  3
5  8  8
5  9  8
8  11  8
9  12  8

$$$$