2284
  -OEChem-05082418522D

 26 26  0     1  0  0  0  0  0999 V2000
    4.2690   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2284

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADQLBmCQwCIBAAgCIAiDSCAACAAAgBQAIiIEAAogIIDKBkxGAYAAkkAAIiAe8yOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-3-(4-chlorophenyl)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-3-(4-chlorophenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-amino-3-(4-chlorophenyl)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-amino-3-(4-chlorophenyl)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-3-(4-chlorophenyl)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-3-(4-chlorophenyl)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
KPYSYYIEGFHWSV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
213.0556563

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
213.66

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(CC(=O)O)CN)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(CC(=O)O)CN)Cl

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.0556563

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  13  8
12  14  8
13  14  8
5  7  3
6  10  8
6  9  8
9  12  8

$$$$