273
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    7.7331   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0600    0.0000 C   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
    6.8671   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
273

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
25.3

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pentane-1,5-diamine

>  <PUBCHEM_IUPAC_CAS_NAME>
pentane-1,5-diamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pentane-1,5-diamine

>  <PUBCHEM_IUPAC_NAME>
pentane-1,5-diamine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentane-1,5-diamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cadaverine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VHRGRCVQAFMJIZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.6

>  <PUBCHEM_EXACT_MASS>
102.115698

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H14N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CCN

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CCN

>  <PUBCHEM_CACTVS_TPSA>
52

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.115698

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
