9990388
  -OEChem-10101305032D

 31 32  0     0  0  0  0  0  0999 V2000
    5.4071    2.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    3.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1994    2.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    4.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9990388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAAQAAAADAjBHgQ9kJbJkACgAzRnZAACgC2xEqAJ2YA4cIiIaCLAmRCUIAAokAJIyCcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-phenylbutyl)-1H-imidazole

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-phenylbutyl)-1H-imidazole

> <PUBCHEM_IUPAC_NAME>
5-(4-phenylbutyl)-1H-imidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-phenylbutyl)-1H-imidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-phenylbutyl)-1H-imidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-14-11-15-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
BQTXNCXSCSNHGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
200.131349

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
200.27954

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCC2=CN=CN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCC2=CN=CN2

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.131349

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  8  8
10  13  8
12  15  8
13  15  8
2  11  8
2  14  8
7  10  8
7  9  8
8  11  8
9  12  8

$$$$