56973713
  -OEChem-04262420402D

 58 57  0     1  0  0  0  0  0999 V2000
    6.5991    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   12.7400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   11.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9705    6.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1044    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   11.2400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9705    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    9.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025   11.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485    6.6574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    7.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    1.1450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3505    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905    5.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    7.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    6.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   10.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   10.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   10.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   12.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6605   11.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   13.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 57  1  0  0  0  0
  2 21  2  0  0  0  0
  3 25  1  0  0  0  0
  3 58  1  0  0  0  0
  4 25  2  0  0  0  0
  5 14  1  0  0  0  0
  5 55  1  0  0  0  0
  5 56  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  1  1  0  0  0
  8 21  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  2  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973713

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
306

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADQDBmAQyCIBAAgCIAiDSCAACAAAgAAAIiIEAAIgIIDKAlRCAYAAk0AEIiAeYyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-6-amino-2-methyl-hexanoic acid;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-6-amino-2-methylhexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-6-amino-2-methylhexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-6-amino-2-methylhexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-6-azanyl-2-methyl-hexanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-6-amino-2-methyl-hexanoic acid;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C7H15NO2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-6(7(9)10)4-2-3-5-8/h4-7,9-10H,8H2,1-3H3,(H,14,15);6H,2-5,8H2,1H3,(H,9,10)/t;6-/m.0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TWSXJLHMPAJOLW-ZCMDIHMWSA-N

> <PUBCHEM_EXACT_MASS>
351.24095853

> <PUBCHEM_MOLECULAR_FORMULA>
C20H33NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.5

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

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

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.24095853

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  19  8
12  20  8
15  22  8
15  23  8
18  24  3
19  22  8
20  23  8
8  13  5

$$$$