70596996
  -OEChem-04252401442D

 33 33  0     1  0  0  0  0  0999 V2000
    8.5991   -1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    1.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -2.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -3.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70596996

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
191

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYwBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEm0BGZmAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-(2,3-dihydroxypropylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[2,3-bis(oxidanyl)propylamino]ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(glycerylamino)ethyl]pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO4/c13-7-9(14)6-12-4-3-8-1-2-10(15)11(16)5-8/h1-2,5,9,12-16H,3-4,6-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
SKRLDUYAENPCTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
227.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
227.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCNCC(CO)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCNCC(CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
93

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.11575802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  3
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8

$$$$