54161136
  -OEChem-06191309072D

 31 30  0     1  0  0  0  0  0999 V2000
    6.8671   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0010    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231   -1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431   -0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54161136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAYCCABABgAIAACQCAAAAAAAAAAAAIGAAAACABoAgAAAQAAGEAAAAAHbyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-methoxycarbonyl-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-methoxycarbonylheptanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-methoxycarbonylheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-methoxycarbonyl-heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-carbomethoxy-enanthic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H17NO4/c1-3-4-5-6(9(13)14-2)7(10)8(11)12/h6-7H,3-5,10H2,1-2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
OOMABUCPPQOJIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
203.115758

> <PUBCHEM_MOLECULAR_FORMULA>
C9H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
203.23558

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C(C(=O)O)N)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C(C(=O)O)N)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
89.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.115758

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  5  3
6  7  3

$$$$