79803
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.8090   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79803

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
47.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHAAAAAAACADBAAQAAAIAAAAgABAhBAAAAAAAAAAAAAAwAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydro-2H-pyrrole

>  <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydro-2H-pyrrole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3,4-dihydro-2<I>H</I>-pyrrole

>  <PUBCHEM_IUPAC_NAME>
3,4-dihydro-2H-pyrrole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydro-2H-pyrrole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-pyrroline

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2

>  <PUBCHEM_IUPAC_INCHIKEY>
ZVJHJDDKYZXRJI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.3

>  <PUBCHEM_EXACT_MASS>
69.057849

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H7N

>  <PUBCHEM_MOLECULAR_WEIGHT>
69.11

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC=NC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC=NC1

>  <PUBCHEM_CACTVS_TPSA>
12.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
69.057849

>  <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_COORDINATE_TYPE>
1
5
255

$$$$
