656979
  -OEChem-05302104242D

 30 29  0     1  0  0  0  0  0999 V2000
    6.3301    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  9  5  1  6  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  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
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 15  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656979

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQDCALAAgAIAAGQGAAAAAAAAAAAAIGIAACCABIAgCAEQAAEFgKQAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-acetamido-5-ureido-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-acetamido-5-(carbamoylamino)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-acetamido-5-(aminocarbonylamino)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-5-ureido-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H15N3O4/c1-5(12)11-6(7(13)14)3-2-4-10-8(9)15/h6H,2-4H2,1H3,(H,11,12)(H,13,14)(H3,9,10,15)/t6-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WMQMIOYQXNRROC-LURJTMIESA-N

> <PUBCHEM_XLOGP3>
-2.3

> <PUBCHEM_EXACT_MASS>
217.10625597

> <PUBCHEM_MOLECULAR_FORMULA>
C8H15N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
217.22

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
217.10625597

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  6

$$$$
