9750
  -OEChem-05302104162D

 25 24  0     1  0  0  0  0  0999 V2000
    6.8671    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  9  5  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgAAEQAAEFgIAAACYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RHGKLRLOHDJJDR-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3>
-4.3

> <PUBCHEM_EXACT_MASS>
175.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
175.19

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CC(C(=O)O)N)CNC(=O)N

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
175.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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

$$$$
