5918
  -OEChem-05082418582D

 15 15  0     0  0  0  0  0  0999 V2000
    2.5369    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5918

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
74.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAQAAAACAjBEgQ8wJJIEACgADRnRACCgCAxEiAI2CA4dJgIYGLA0NGUJAhgkADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridine-3,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
pyridine-3,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
pyridine-3,4-diamine

> <PUBCHEM_IUPAC_NAME>
pyridine-3,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridine-3,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-amino-4-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3/c6-4-1-2-8-3-5(4)7/h1-3H,7H2,(H2,6,8)

> <PUBCHEM_IUPAC_INCHIKEY>
OYTKINVCDFNREN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
109.063997236

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3

> <PUBCHEM_MOLECULAR_WEIGHT>
109.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CC(=C1N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CC(=C1N)N

> <PUBCHEM_CACTVS_TPSA>
64.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.063997236

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

> <PUBCHEM_BONDANNOTATIONS>
3  7  8
3  8  8
4  5  8
4  6  8
5  7  8
6  8  8

$$$$