68549900
  -OEChem-04242413562D

 34 33  0     1  0  0  0  0  0999 V2000
    7.4040    3.9235    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1350    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    4.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    5.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116    6.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7890    7.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3905    7.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    7.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    8.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4040    3.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  6  2  1  6  0  0  0
  2 30  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  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68549900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
177

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADBThmAYyBoLAAgCAAiBCAAACAAAgIAAIiIAOiIgLNiKCkROEcAEk0BGZmAfQ8LYOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1S)-1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1S)-1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>S</I>)-1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_NAME>
4-[(1S)-1-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1S)-1-oxidanyl-2-(propylamino)ethyl]benzene-1,2-diol;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(1S)-1-hydroxy-2-(propylamino)ethyl]pyrocatechol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17NO3.ClH/c1-2-5-12-7-11(15)8-3-4-9(13)10(14)6-8;/h3-4,6,11-15H,2,5,7H2,1H3;1H/t11-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
CAPIBBALJHSWHR-RFVHGSKJSA-N

> <PUBCHEM_EXACT_MASS>
247.0975211

> <PUBCHEM_MOLECULAR_FORMULA>
C11H18ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.72

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNCC(C1=CC(=C(C=C1)O)O)O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC[C@H](C1=CC(=C(C=C1)O)O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.0975211

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  16  8
15  16  8
6  2  6
8  11  8
8  12  8

$$$$