44602
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 26 26  0     1  0  0  0  0  0999 V2000
   -6.1378   -5.3436   -0.4615 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.3381    0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -0.5939   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -4.0768    1.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927   -2.2755   -0.0007 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2833   -3.0450   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2926   -0.7753    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825   -2.6631    1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -3.8891   -1.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571   -2.9108    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739   -4.5951   -1.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4406   -3.6170    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6511   -4.4572   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -2.5117   -0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8762   -0.5150   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -0.5245    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.5100    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -2.0434    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -3.9966   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930   -2.2544    1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -4.2576    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -4.3574    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360   -5.2539   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014   -3.5121    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    1.7888    0.0037 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>
44602

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-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)/t8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPYSYYIEGFHWSV-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
213.055656

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
213.66078

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
213.055656

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
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  6
6  10  8
6  9  8
9  12  8

$$$$