10214393
  -OEChem-04242409462D

 15 15  0     0  0  0  0  0  0999 V2000
    6.0291    0.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  3  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214393

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQAAAMAAADIGCFSEACAAAAAAAAICAAIAEAAAAAAAAAAAAAABiCAAYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-prop-2-ynylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-prop-2-ynylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-prop-2-ynylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_NAME>
1-prop-2-ynylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-prop-2-ynylpyrrole-2,5-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-propargyl-3-pyrroline-2,5-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5NO2/c1-2-5-8-6(9)3-4-7(8)10/h1,3-4H,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
OBYJFWVFCFYKNY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
135.032028402

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
135.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCN1C(=O)C=CC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCN1C(=O)C=CC1=O

> <PUBCHEM_CACTVS_TPSA>
37.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.032028402

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
