104766
  -OEChem-04252406172D

 23 23  0     1  0  0  0  0  0999 V2000
    5.6646    1.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634    2.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    1.0202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2733    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8913    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633    0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -1.0710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577    0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.9694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.6475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8779    1.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    2.3956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0290    2.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  6  5  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  1  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104766

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADYiBgAAACABAAgAIAACQCAAAAAAAAAAAAAGAAAACABIAgAAAQAAEEAAAAAG8fxEeAAAAAAAAAAAAAAAAAAAAASAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>)-1-aminocyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R)-1-azanylcyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YFYNOWXBIBKGHB-FBCQKBJTSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
173.06880783

> <PUBCHEM_MOLECULAR_FORMULA>
C7H11NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
173.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CC1C(=O)O)(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@](C[C@@H]1C(=O)O)(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
173.06880783

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
6  5  5
8  12  5

$$$$