104822
  -OEChem-05092405352D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
71.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAAQAAAACADBAAQAAALAAACAACBGQAAAAAAgAgAIAIAIAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_NAME>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydropyridine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N/c1-2-4-6-5-3-1/h2-6H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
YNGDWRXWKFWCJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
81.057849228

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
81.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CNC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CNC=C1

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
81.057849228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$