9750
  -OEChem-02210610422D

 25 24  0     1  0  0  0  0  0999 V2000
    6.0010    2.3100    0.0000 C   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
    6.8671    1.8100    0.0000 O   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    2.3100    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
    4.2690   -0.6900    0.0000 C   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
    3.4030   -2.1900    0.0000 C   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
    2.5369   -2.6900    0.0000 N   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
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    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
    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
    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
    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAEEgAACwAKQAAAIAAAAGAAAAACIgQAAAIIAAACAABIEAEAEAAACFgIRmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_NIST_INCHI>
InChI=1/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/f/h9-10H,8H2

> <PUBCHEM_CACTVS_XLOGP>
-4.034

> <PUBCHEM_OPENEYE_MF>
C6H13N3O3

> <PUBCHEM_OPENEYE_MW>
175.186

> <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>
118.44

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
152965

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000372758

> <PUBCHEM_SUBSTANCE_SYNONYM>
372-75-8
CITRULLINE
Cit
Citrulline, L-
EINECS 206-759-6
L-Cytrulline
L-Ornithine, N5-(aminocarbonyl)-
N(delta)-Carbamylornithine
N5-(Aminocarbonyl)ornithine
N5-Carbamoyl-L-ornithine
NSC 27425
Ornithine, N5-(aminocarbonyl)-
Ornithine, N5-carbamoyl-, L- (8CI)
Sitrulline
alpha-Amino-delta-ureidovaleric acid
delta-Ureidonorvaline

> <PUBCHEM_GENERIC_REGISTRY_NAME>
372-75-8

> <PUBCHEM_XREF_EXT_ID>
000372758

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000372758

> <PUBCHEM_CID_ASSOCIATIONS>
9750  1

> <PUBCHEM_BONDANNOTATIONS>
4  5  6

$$$$