76654
 OpenBabel05082101102D

 23 21  0  0  1  0  0  0  0  0999 V2000
    1.7690    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810    4.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    5.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    4.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    3.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    3.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  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  4  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
76654

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
95

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2,5-diaminopentanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2,5-diaminopentanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2,5-diaminopentanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_NAME>
(2S)-2,5-diaminopentanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2,5-bis(azanyl)pentanoic acid;hydrochloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2,5-diaminovaleric acid;hydrochloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GGTYBZJRPHEQDG-WCCKRBBISA-N

>  <PUBCHEM_EXACT_MASS>
168.066555

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H13ClN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.62

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

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

>  <PUBCHEM_CACTVS_TPSA>
89.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.066555

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
8  4  6

$$$$
