9794223
  -OEChem-04262412112D

 25 26  0     1  0  0  0  0  0999 V2000
    2.3100   -0.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -1.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154   -0.0788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1933    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2068    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488   -0.4449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8488   -1.4449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7154   -0.9449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8978   -0.1358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8978   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.9449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7154   -0.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0888    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    0.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945   -2.2214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8758   -0.3460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3608   -2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500   -2.3203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -0.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8132    0.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919    1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8354   -1.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    1.8109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
 10  6  1  6  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  1  0  0  0
  9 13  1  1  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9794223

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAGAAAAYAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADZyhgAIACABAAgAIAACQCAAAAAAAAAAAAAGAAAACEBYAgAAAQAAFMAAAAAG8//XegAAAAAAAAABAAASAABAgAaAADQgAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>R</I>,3<I>R</I>,5<I>R</I>,6<I>S</I>)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2R,3R,5R,6S)-2-amino-3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R,3R,5R,6S)-2-azanyl-3-oxidanyl-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R,3R,5R,6S)-2-amino-3-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO5/c9-8(7(13)14)3(10)1-2-4(5(2)8)6(11)12/h2-5,10H,1,9H2,(H,11,12)(H,13,14)/t2-,3+,4-,5-,8-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTPXNEQCDPWJQA-AZDHXYLBSA-N

> <PUBCHEM_XLOGP3_AA>
-3.7

> <PUBCHEM_EXACT_MASS>
201.06372245

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
201.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C2C(C1O)(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@H]2[C@@]([C@@H]1O)(C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
201.06372245

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
12  1  5
10  6  6
7  15  5
8  16  5
9  13  5

$$$$