1727
 OpenBabel05082101102D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1727

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
48

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjAAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAABgAAAHAAQAAAACAjBEgQ8wJJIEACgADRnRACCgCAxAiAI2CA4ZJgIIGLA0dGEJAhgkADIyAYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyridin-4-amine

>  <PUBCHEM_IUPAC_CAS_NAME>
4-pyridinamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
pyridin-4-amine

>  <PUBCHEM_IUPAC_NAME>
pyridin-4-amine

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
pyridin-4-amine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-pyridylamine

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2/c6-5-1-3-7-4-2-5/h1-4H,(H2,6,7)

>  <PUBCHEM_IUPAC_INCHIKEY>
NUKYPUAOHBNCPY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.3

>  <PUBCHEM_EXACT_MASS>
94.053098

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
94.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=CC=C1N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=CC=C1N

>  <PUBCHEM_CACTVS_TPSA>
38.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
94.053098

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  7  8
3  4  8
3  5  8
4  6  8
5  7  8

$$$$
