15037
 OpenBabel05082101102D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.8090    0.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -0.4113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557   -2.4901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0468   -2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    2.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15037

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
121

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAAB4AAAHgAAAAAACAThkgY8hJMMFECoALh3xACCiCA1IiAI2CG+bNgOJvLEtbuHGSjkwBHY6YaYEQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-furylmethyl)pyrrole

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2-furanylmethyl)pyrrole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(furan-2-ylmethyl)pyrrole

>  <PUBCHEM_IUPAC_NAME>
1-(furan-2-ylmethyl)pyrrole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(furan-2-ylmethyl)pyrrole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-furfuryl)pyrrole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2

>  <PUBCHEM_IUPAC_INCHIKEY>
BTBFUBUCCJKJOZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.4

>  <PUBCHEM_EXACT_MASS>
147.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
147.17

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CN(C=C1)CC2=CC=CO2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CN(C=C1)CC2=CC=CO2

>  <PUBCHEM_CACTVS_TPSA>
18.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
147.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1  11  8
1  4  8
10  11  8
2  5  8
2  6  8
4  7  8
5  8  8
6  9  8
7  10  8
8  9  8

$$$$
