681
  -OEChem-05302104122D

 22 22  0     0  0  0  0  0  0999 V2000
    4.2690    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -0.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
119

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgJJiKCkROAcAEk0BEJmAeQ0LAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminoethyl)benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-aminoethyl)benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminoethyl)benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-(2-aminoethyl)benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-azanylethyl)benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-aminoethyl)pyrocatechol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
153.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
153.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1CCN)O)O

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
10  11  8
5  7  8
5  8  8
7  9  8
8  10  8
9  11  8

$$$$
