14504
 OpenBabel05082101102D

 15 15  0  0  0  0  0  0  0  0999 V2000
    5.3122    0.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14504

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
92.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAjhlgY+gJMMEACoATx3xACCgCA3AiAI2CG4ZNgIIPLAlbGEAQhggADIyYYYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-pyrrolecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1-methylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
OUKQTRFCDKSEPL-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
109.052764

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
109.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=CC=C1C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=CC=C1C=O

>  <PUBCHEM_CACTVS_TPSA>
22

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.052764

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

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

$$$$
