216240
 Wcorina  10100417223D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 21 21  0     1  0  0  0  0  0999 V2000
    0.5128    0.4091   -0.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    0.3660    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -2.6221    0.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3668   -0.7942    0.1110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0251   -2.3022    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1505   -0.7255    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782   -3.0028    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.0002    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1112    0.0361    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -2.1963    2.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935   -0.4792   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -2.5856   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4623   -0.7037    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008    0.1491    1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9395   -3.2973   -0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9861   -3.8792    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -3.6168    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -2.1231    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4937   -1.4055    2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5900   -3.1489    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3145    0.9410   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  5  3  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
216240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQACABAAgCIAgDSCAAAAAAgAAAAAIEAAAgAABoAgQAAQAAGkAAAAAGYSAAOAAAAAAAAAAAAAAAAAAAAAAAAAQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S)-2-amino-4-methylene-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-2-amino-4-methylene-1-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,2S)-2-amino-4-methylidenecyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S)-2-azanyl-4-methylidene-cyclopentane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-2-amino-4-methylene-cyclopentanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO2/c1-4-2-5(7(9)10)6(8)3-4/h5-6H,1-3,8H2,(H,9,10)/t5-,6+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKOUGZGFAYMUIO-RITPCOANSA-N

> <PUBCHEM_XLOGP3_AA>
-2.1

> <PUBCHEM_EXACT_MASS>
141.078979

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
141.16774

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=C1C[C@H]([C@H](C1)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.078979

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
5  3  6
4  9  6

$$$$