65072
  -OEChem-02040816032D

 28 27  0     1  0  0  0  0  0999 V2000
    7.1962    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.2624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
 10  4  1  6  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  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
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
65072

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
184

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABIAgAAEQAAEFgIAAAGYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-6-ureido-hexanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-6-ureidohexanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-6-(carbamoylamino)hexanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-6-(aminocarbonylamino)hexanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-6-ureido-hexanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1/f/h10-11H,9H2

> <PUBCHEM_CACTVS_XLOGP>
-3.6

> <PUBCHEM_EXACT_MASS>
189.111341

> <PUBCHEM_MOLECULAR_FORMULA>
C7H15N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
189.2123

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

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

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.111341

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
11533123

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:17443

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2S)-2-amino-6-(carbamoylamino)hexanoic acid
CHEBI:17443
L-Homocitrulline
N(6)-(aminocarbonyl)-L-lysine
N(6)-carbamoyl-L-lysine

> <PUBCHEM_XREF_EXT_ID>
CHEBI:17443

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17443

> <PUBCHEM_CID_ASSOCIATIONS>
65072  1

> <PUBCHEM_BONDANNOTATIONS>
10  4  6

$$$$