6262
  -OEChem-05302104152D

 21 20  0     1  0  0  0  0  0999 V2000
    6.0010    1.0600    0.0000 O   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
    3.4030    1.5600    0.0000 N   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
    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
    4.2690    1.0600    0.0000 C   0  0  1  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    1.5600    0.0000 C   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
    4.2690    1.6800    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
    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   -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
    6.5380    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  7  3  1  6  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6262

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
95

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
AHLPHDHHMVZTML-BYPYZUCNSA-N

> <PUBCHEM_XLOGP3>
-4.4

> <PUBCHEM_EXACT_MASS>
132.089877630

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
132.16

> <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>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.089877630

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  3  6

$$$$
