14426033
  -OEChem-05302104292D

 33 32  0     1  0  0  0  0  0999 V2000
    5.4641    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14426033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjhgAYCCALAAgAIAAGQGAAAAAAAAAAAAIGIAAACUBYAgCAUQAABNgCQAAAYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18N2O4/c1-3-5(2)7(10)8(13)11-6(4-12)9(14)15/h5-7,12H,3-4,10H2,1-2H3,(H,11,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
TWVKGYNQQAUNRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.3

> <PUBCHEM_EXACT_MASS>
218.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

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

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

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.12665706

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  14  3
8  6  3
7  10  3

$$$$
