70402898
  -OEChem-04252406222D

 31 30  0     1  0  0  0  0  0999 V2000
    5.3429    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3429    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 10  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70402898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
196

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIQCAAADQKAmCAyCIAAAgCIAiDSCAACAAAgBQAIiAEAAogIIDKBFxCAYAAkwAEIiAeIyOCOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ammonia;(2R)-2-(4-chlorophenyl)-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
ammonia;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
azane;(2<I>R</I>)-2-(4-chlorophenyl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;(2R)-2-(4-chlorophenyl)-3-methyl-butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ammonia;(2R)-2-(4-chlorophenyl)-3-methyl-butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13ClO2.H3N/c1-7(2)10(11(13)14)8-3-5-9(12)6-4-8;/h3-7,10H,1-2H3,(H,13,14);1H3/t10-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NEVLNCWTZCAVSX-HNCPQSOCSA-N

> <PUBCHEM_EXACT_MASS>
229.0869564

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
229.70

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@H](C1=CC=C(C=C1)Cl)C(=O)O.N

> <PUBCHEM_CACTVS_TPSA>
38.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
229.0869564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  15  8
14  15  8
6  10  5
7  11  8
7  12  8

$$$$