90797532
  DSViewer          3D                             0

 24 24  0  0  0  0  0  0  0  0999 V2000
    5.4900    3.6207    0.0129 O   0  0  0  0  0  0  0  0  0  1
    3.4394    2.1063    0.0822 O   0  0  0  0  0  0  0  0  0  2
    6.8148   -2.9534   -0.1306 O   0  0  0  0  0  0  0  0  0  3
    0.8980   -0.7493    0.0925 O   0  0  0  0  0  0  0  0  0  4
    4.4117   -0.1016   -0.0164 C   0  0  0  0  0  0  0  0  0  5
    5.7872    2.2208   -0.0222 C   0  0  3  0  0  0  0  0  0  6
    4.4730    1.4351    0.0250 C   0  0  0  0  0  0  0  0  0  7
    3.2366   -0.7705    0.0138 C   0  0  0  0  0  0  0  0  0  8
    5.6586   -0.8995   -0.0821 C   0  0  0  0  0  0  0  0  0  9
    6.7092    1.8864    1.1785 C   0  0  0  0  0  0  0  0  0 10
    3.2261   -2.2377   -0.0089 C   0  0  0  0  0  0  0  0  0 11
    5.6295   -2.2293   -0.0907 C   0  0  0  0  0  0  0  0  0 12
    4.3586   -2.9293   -0.0528 C   0  0  0  0  0  0  0  0  0 13
    1.9424   -0.0878    0.0740 C   0  0  0  0  0  0  0  0  0 14
    6.3327    1.9587   -0.9415 H   0  0  0  0  0  0  0  0  0 15
    6.6192   -0.3862   -0.1242 H   0  0  0  0  0  0  0  0  0 16
    6.9473    0.8228    1.1693 H   0  0  0  0  0  0  0  0  0 17
    6.1996    2.1360    2.1092 H   0  0  0  0  0  0  0  0  0 18
    7.6299    2.4649    1.1025 H   0  0  0  0  0  0  0  0  0 19
    2.2739   -2.7679    0.0105 H   0  0  0  0  0  0  0  0  0 20
    4.3340   -4.0190   -0.0603 H   0  0  0  0  0  0  0  0  0 21
    1.9000    1.0010    0.1024 H   0  0  0  0  0  0  0  0  0 22
    6.3315    4.1395   -0.0085 H   0  0  0  0  0  0  0  0  0 23
    6.6091   -3.9222   -0.1233 H   0  0  0  0  0  0  0  0  0 24
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  7  2  0  0  0
  3 12  1  0  0  0
  3 24  1  0  0  0
  4 14  2  0  0  0
  5  7  1  0  0  0
  5  8  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  6 15  1  0  0  0
  8 11  1  0  0  0
  8 14  1  0  0  0
  9 12  2  0  0  0
  9 16  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 13  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90797532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
226

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAAAgCIAqhSgAICAAAkIAAIiAFGCMgINjKCFRKAcQAkwBEImYeL7LTOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-2-(2-hydroxypropanoyl)benzaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-(2-hydroxy-1-oxopropyl)benzaldehyde

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-(2-hydroxypropanoyl)benzaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-(2-oxidanylpropanoyl)benzaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-2-lactoyl-benzaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O4/c1-6(12)10(14)9-4-8(13)3-2-7(9)5-11/h2-6,12-13H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OLCCNSPAAVFULR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
194.058

> <PUBCHEM_MOLECULAR_FORMULA>
C10H10O4

> <PUBCHEM_MOLECULAR_WEIGHT>
194.184

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)C1=C(C=CC(=C1)O)C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)C1=C(C=CC(=C1)O)C=O)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
62

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
6  1  3
11  13  8
12  13  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$
