56841435
  -OEChem-04242403442D

 62 61  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
    0.5369    6.2565    0.0000 O   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
    2.2690    7.2565    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
    2.2690    6.2565    0.0000 C   0  0  2  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
    1.4030    5.7565    0.0000 C   0  0  2  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
    1.4030    4.7565    0.0000 C   0  0  0  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
    3.1350    5.7565    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
    2.2690    4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.7565    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    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.7565    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
    2.8059    6.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3765    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
    2.8250    5.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    5.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    6.2935    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
    1.7320    7.5665    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
    2.8059    4.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450    7.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    8.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250    8.2935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.8765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1365    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
    8.1725    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 62  1  0  0  0  0
 10  2  1  6  0  0  0
  2 57  1  0  0  0  0
  3 25  1  0  0  0  0
  3 61  1  0  0  0  0
  4 25  2  0  0  0  0
  8  5  1  1  0  0  0
  5 24  1  0  0  0  0
  5 48  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 21 50  1  0  0  0  0
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 22 52  1  0  0  0  0
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 23 53  1  0  0  0  0
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 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56841435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQCAAADTzhmAYyCILAAgCIAiDSCAACAAAgAAAIiIEICIgKNjKAlRGEcAAk0AEYmAeYyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isobutylphenyl)propanoic acid;(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S)-2-(methylamino)-1-phenyl-1-propanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>)-2-(methylamino)-1-phenylpropan-1-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid;(1S,2S)-2-(methylamino)-1-phenyl-propan-1-ol;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C10H15NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-8(11-2)10(12)9-6-4-3-5-7-9;/h4-7,9-10H,8H2,1-3H3,(H,14,15);3-8,10-12H,1-2H3;1H/t;8-,10+;/m.0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBEDPLQCADTMPC-MNIONDOCSA-N

> <PUBCHEM_EXACT_MASS>
407.2227216

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.0

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]([C@H](C1=CC=CC=C1)O)NC.CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.Cl

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.2227216

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  19  8
11  20  8
14  21  3
15  22  8
15  23  8
16  19  8
17  20  8
10  2  6
22  26  8
23  27  8
26  28  8
27  28  8
8  5  5
9  16  8
9  17  8

$$$$