428
  -OEChem-02210610522D

 15 14  0     0  0  0  0  0  0999 V2000
    5.1350    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
    3.4030    0.5600    0.0000 C   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
    2.0000    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.3700    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
    2.5369   -0.5600    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
    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
    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
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAQ8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAAEADBAAgAAAAEAAAAQAAAAAAAAAAAAAAAAAAAgAAAAAAAAABAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
propane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
propane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propane-1,3-diamine

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H10N2/c4-2-1-3-5/h1-5H2

> <PUBCHEM_CACTVS_XLOGP>
-1.034

> <PUBCHEM_OPENEYE_MF>
C3H10N2

> <PUBCHEM_OPENEYE_MW>
74.125

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CN)CN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CN)CN

> <PUBCHEM_CACTVS_TPSA>
52.04

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
4233

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00986

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.3.6
Is a reactant or product of enzyme EC 1.5.99.6
Is a reactant or product of enzyme EC 2.5.1.23
Is a reactant or product of enzyme EC 2.5.1.45
Is a reactant or product of enzyme EC 2.5.1.46

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Diaminopropane
1,3-Propanediamine
109-76-2
C00986
Propane-1,3-diamine
Trimethylenediamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
109-76-2

> <PUBCHEM_XREF_EXT_ID>
C00986

> <PUBCHEM_GENBANK_PROTEIN_ID>
1421629
1421630
1942036
1942037
2780996
2780997
2981718
2981719
3114536
3212275
3212276
3212277
3212278
3212279
3212280
6980790
6980791
6980792
6980793
6980794
6980795
10120785
10120786
10120787
22218800
22218801
22218802
22218803
22218804
22218805
22218806
22218807
28373362
28373363
28373364
28373365
28373370
28373371
34810750
34810751
48425795
48425796
48425797
48425798
51247293
51247303
51247304
51247313
51247314
55669738
55669739
56966622
56966623
56966624
56966625
58176579
61680007
61680008
61680064
61680065
66360059
66360060

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00986

> <PUBCHEM_CID_ASSOCIATIONS>
428  1

$$$$