70389408
  -OEChem-05042414402D

 52 50  0     1  0  0  0  0  0999 V2000
    7.1725    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8070   10.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    8.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0749    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    9.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4650    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2690    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6118    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1530    4.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5515    4.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5189    5.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8989    4.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    7.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849    9.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    9.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649    8.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8890    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    6.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.0019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439   10.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1725    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 52  1  0  0  0  0
  2 18  1  0  0  0  0
  2 50  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 51  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70389408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
239

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAADQDhmAYyCIMAAgCIAiDSCAACAAAgAAAIiAEIAIgIMDKAFRCAYAAkwAEIiAeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(dimethylamino)ethanol;2-(4-isobutylphenyl)propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(dimethylamino)ethanol;2-(4-isobutylphenyl)propionic acid;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C4H11NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(6)5(2)3;/h4-7,9-10H,8H2,1-3H3,(H,14,15);4,6H,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
FUHGWYJJGXSHBF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
331.1914215

> <PUBCHEM_MOLECULAR_FORMULA>
C17H30ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
331.9

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

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

> <PUBCHEM_CACTVS_TPSA>
60.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.1914215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  3
13  15  8
14  16  8
19  4  3
8  13  8
8  14  8
9  15  8
9  16  8

$$$$