71082
  -OEChem-02210611412D

 21 20  0     1  0  0  0  0  0999 V2000
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924   -0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
71082

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAIEADBKAgACAAEgAACQACQAAAIAAAACAAAAACAgQAAAAIAAACAABIEAEAAAAAAEAARmAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5-diaminopentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5-diaminopentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5-diaminopentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,5-diaminopentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5-diaminopentanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1/f/h8H

> <PUBCHEM_CACTVS_XLOGP>
-3.376

> <PUBCHEM_OPENEYE_MF>
C5H12N2O2

> <PUBCHEM_OPENEYE_MW>
132.161

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

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

> <PUBCHEM_CACTVS_TPSA>
89.34

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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_SUBSTANCE_ID>
213263

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000348663

> <PUBCHEM_SUBSTANCE_SYNONYM>
348-66-3
D-Ornithine
EINECS 206-482-0

> <PUBCHEM_GENERIC_REGISTRY_NAME>
348-66-3

> <PUBCHEM_XREF_EXT_ID>
000348663

> <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=000348663

> <PUBCHEM_CID_ASSOCIATIONS>
71082  1

> <PUBCHEM_BONDANNOTATIONS>
2  9  5

$$$$