17005
  -OEChem-05112418462D

 25 25  0     1  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
    6.0010   -1.5950    0.0000 C   0  0  3  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   -2.0950    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
    6.5380   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -1.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.6319    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
    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
    2.8660   -0.4050    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 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  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
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17005

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
141

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCzBmAQyBoBAAgCAAiBCAAACAAAgIAAIiIAGiIgJJiKCkROAcAEk0BEJmAeQ0LEOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13NO2/c1-6(10)4-7-2-3-8(11)9(12)5-7/h2-3,5-6,11-12H,4,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KSRGADMGIRTXAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
167.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
167.20

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

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

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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  12  8
5  3  3
6  8  8
6  9  8
8  10  8
9  11  8

$$$$