20329954
  -OEChem-05062416092D

 28 28  0     1  0  0  0  0  0999 V2000
    4.2690    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9050    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
    5.1350   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    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    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230   -1.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -2.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20329954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgJJiKCkROAcAEk0BEJmAeQ0LEOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H15NO2/c1-2-8(11)5-7-3-4-9(12)10(13)6-7/h3-4,6,8,12-13H,2,5,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZVTVIPHSXNUZQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
181.110278721

> <PUBCHEM_MOLECULAR_FORMULA>
C10H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
181.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC1=CC(=C(C=C1)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC1=CC(=C(C=C1)O)O)N

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
181.110278721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10  12  8
11  13  8
12  13  8
4  3  3
7  10  8
7  9  8
9  11  8

$$$$