5942
  -OEChem-05042416122D

 26 25  0     0  0  0  0  0  0999 V2000
    6.0010    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    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
    6.8671    0.5600    0.0000 C   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
    7.7331    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
    8.5991    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
    7.2656    1.0350    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
    5.5335    1.0350    0.0000 H   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
    7.3346   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -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
    4.6675   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    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
    3.0044    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  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  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5942

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
41.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBjAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAALAAAAAAAAAAAAAAAAAAAAAAIAIAAAAAAAAQAAEAAAAEACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(3-aminopropyl)propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-(3-aminopropyl)propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-(3-aminopropyl)propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
N'-(3-aminopropyl)propane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-(3-azanylpropyl)propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bis(3-aminopropyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H17N3/c7-3-1-5-9-6-2-4-8/h9H,1-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
OTBHHUPVCYLGQO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.4

> <PUBCHEM_EXACT_MASS>
131.142247555

> <PUBCHEM_MOLECULAR_FORMULA>
C6H17N3

> <PUBCHEM_MOLECULAR_WEIGHT>
131.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)CNCCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)CNCCCN

> <PUBCHEM_CACTVS_TPSA>
64.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
131.142247555

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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

$$$$