13879965
  -OEChem-05302104292D

 41 40  0     1  0  0  0  0  0999 V2000
    6.3301   -0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0622    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  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 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13879965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
269

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACQBIAgCAUQAAEFgCQAACYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-amino-3-methyl-1-oxopentyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-azanyl-3-methyl-pentanoyl)amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-amino-3-methyl-pentanoyl)amino]-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
BCVIOZZGJNOEQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.8

> <PUBCHEM_EXACT_MASS>
244.17869263

> <PUBCHEM_MOLECULAR_FORMULA>
C12H24N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
244.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
244.17869263

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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  13  3
7  14  3
8  15  3

$$$$
