20185374
  -OEChem-04192414352D

  7  7  0     0  0  0  0  0  0999 V2000
    3.0000   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20185374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBCAAAAAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQAAAIAAACgADBnRAAAAAAAAgAIAAAQABAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
azete

> <PUBCHEM_IUPAC_CAS_NAME>
azete

> <PUBCHEM_IUPAC_NAME_MARKUP>
azete

> <PUBCHEM_IUPAC_NAME>
azete

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azete

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
azete

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H3N/c1-2-4-3-1/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
LKSPYOVNNMPMIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
53.026549100

> <PUBCHEM_MOLECULAR_FORMULA>
C3H3N

> <PUBCHEM_MOLECULAR_WEIGHT>
53.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN=C1

> <PUBCHEM_CACTVS_TPSA>
12.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
53.026549100

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$