193758
  -OEChem-04262421132D

 25 25  0     1  0  0  0  0  0999 V2000
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  1 22  1  0  0  0  0
  7  2  1  1  0  0  0
  2 23  1  0  0  0  0
  9  3  1  6  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  8  5  1  6  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  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
194

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiOAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQCAAADDzhgAYAAABAAgCAAiBCAACAAAAgAAAACIAAAAgDFAIAgQAAUAAH0AAJEAPw4CQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>R</I>,6<I>S</I>)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3R,6S)-6-amino-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3R,6S)-6-azanyl-4-(hydroxymethyl)cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3R,6S)-6-amino-4-methylol-cyclohex-4-ene-1,2,3-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H13NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h1,4-7,9-12H,2,8H2/t4-,5+,6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XPHOBMULWMGEBA-VZFHVOOUSA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
175.08445790

> <PUBCHEM_MOLECULAR_FORMULA>
C7H13NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
175.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(C(C(C1N)O)O)O)CO

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

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.08445790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  1  6
7  2  5
9  3  6
8  5  6

$$$$