273
  -OEChem-02210610372D

 21 20  0     0  0  0  0  0  0999 V2000
    2.5369    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    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
    3.4030    0.5600    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
    6.0010    0.0600    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
    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
    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
    7.2656    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.0349    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
    5.6025   -0.4149    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
    5.5335    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
273

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAY8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAEADBAAgAAAAEAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAACAAAIAAAAAAAAAEAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pentane-1,5-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
pentane-1,5-diamine

> <PUBCHEM_IUPAC_NAME>
pentane-1,5-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pentane-1,5-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pentane-1,5-diamine

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

> <PUBCHEM_CACTVS_XLOGP>
-0.134

> <PUBCHEM_OPENEYE_MF>
C5H14N2

> <PUBCHEM_OPENEYE_MW>
102.178

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CCN)CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CCN)CCN

> <PUBCHEM_CACTVS_TPSA>
52.04

> <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_SUBSTANCE_ID>
153253

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000462942

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,5-Diaminopentane
1,5-Pentamethylenediamine
1,5-Pentanediamine
4-04-00-01310 (Beilstein Handbook Reference)
462-94-2
AI3-26937
Animal coniine
BRN 1697256
CADAVERINE
Cadaverin
EINECS 207-329-0
Pentamethylenediamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
462-94-2

> <PUBCHEM_XREF_EXT_ID>
000462942

> <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=000462942

> <PUBCHEM_CID_ASSOCIATIONS>
273  1

$$$$