57320331
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.8660   -0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    2.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    1.3667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    2.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164    3.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0331    2.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    1.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -0.1390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993    4.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    3.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57320331

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
164

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAIAAAACAjBFgQ+wJIIAACiATRnRACSBCAxggAYmCA4ZJgIIOLA0dGEpAhgiADIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenyl-3-propyl-pyrazole

>  <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-3-propylpyrazole

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenyl-3-propylpyrazole

>  <PUBCHEM_IUPAC_NAME>
1-phenyl-3-propylpyrazole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenyl-3-propyl-pyrazole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-phenyl-3-propyl-pyrazole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2/c1-2-6-11-9-10-14(13-11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHVUSSKUCZSPFQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
186.115698

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
186.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NN(C=C1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NN(C=C1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
17.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.115698

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  2  8
1  8  8
10  12  8
11  13  8
12  14  8
13  14  8
2  4  8
4  6  8
6  8  8
7  10  8
7  11  8

$$$$
