673659
  -OEChem-05241314442D

 27 27  0     1  0  0  0  0  0999 V2000
    2.0000    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 26  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  8  5  1  6  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
673659

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
211

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAUCAAADDzhmAYwwIBQQgCBAiRCQwCCAAAgAgAoiIAAbIoKNiKAkZGAcABl0AEI2AeQ0KEOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
(1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2R)-2-azanyl-1-(4-nitrophenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2R)-2-amino-1-(4-nitrophenyl)propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2/t8-,9+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OCYJXSUPZMNXEN-BDAKNGLRSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
212.079707

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
212.20258

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@@H]([C@@H](CO)N)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.079707

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
7  1  6
11  13  8
12  14  8
13  15  8
14  15  8
8  5  6
9  11  8
9  12  8

$$$$