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>
151124

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000109762

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-DIAMINOPROPANE
1,3-Propanediamine
1,3-Propylenediamine
10517-44-9
109-76-2
4-04-00-01258 (Beilstein Handbook Reference)
54018-94-9
AI3-25358
BRN 0605277
CCRIS 4054
DAP
EINECS 203-702-7
NSC 8154
TMEDA
Trimethylenediamine
alpha,omega-Propanediamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10517-44-9
109-76-2
54018-94-9

> <PUBCHEM_XREF_EXT_ID>
000109762

> <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=000109762

> <PUBCHEM_CID_ASSOCIATIONS>
428  1

$$$$