146356063
  -OEChem-04242409482D

 27 27  0     0  0  0  0  0  0999 V2000
    4.2690    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  3  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146356063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
209

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADATBmAQwBoLAAgDAGiBCAAACAAAgIAAIiIAOiIgJJiKCkROEcAEk0BGJmAeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-(prop-2-ynylamino)ethyl]benzene-1,2-diol

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13NO2/c1-2-6-12-7-5-9-3-4-10(13)11(14)8-9/h1,3-4,8,12-14H,5-7H2

> <PUBCHEM_IUPAC_INCHIKEY>
OIMZHWRJAOKZIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
191.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCNCCC1=CC(=C(C=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCNCCC1=CC(=C(C=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
52.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
