4652
  -OEChem-04182404162D

 23 23  0     1  0  0  0  0  0999 V2000
    2.8660   -3.3100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
179

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQCAAADCrBmCQwCIBAAgCIAiDSCAACAAAgBQAIiIGAAogKIDKBkxGAYAAkkAAIiAeYyKCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(4-chlorophenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(4-chlorophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(4-chlorophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(4-chlorophenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(4-chlorophenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(4-chlorophenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
NIGWMJHCCYYCSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
199.0400063

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
199.63

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)Cl

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
199.0400063

> <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
6  4  3
7  8  8
7  9  8
8  11  8
9  12  8

$$$$