65997
  -OEChem-04262407332D

 42 45  0     0  0  0  0  0  0999 V2000
    6.2619   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -3.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -3.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -2.6753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445   -0.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542   -0.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -1.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    0.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    1.3126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4  7  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65997

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHAAQAAAADAjBHgQx0LfMEACgAyRiZACCgC0hEqAJ2KA4dJiIaKLAmZGUIAhokALIyCcQgAAOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-2-piperazin-1-yl-benzimidazole

> <PUBCHEM_IUPAC_CAS_NAME>
1-(phenylmethyl)-2-(1-piperazinyl)benzimidazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-2-piperazin-1-ylbenzimidazole

> <PUBCHEM_IUPAC_NAME>
1-benzyl-2-piperazin-1-ylbenzimidazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(phenylmethyl)-2-piperazin-1-yl-benzimidazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-2-piperazino-benzimidazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4/c1-2-6-15(7-3-1)14-22-17-9-5-4-8-16(17)20-18(22)21-12-10-19-11-13-21/h1-9,19H,10-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
PWWDCRQZITYKDV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
292.16879665

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4

> <PUBCHEM_MOLECULAR_WEIGHT>
292.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)C2=NC3=CC=CC=C3N2CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
33.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.16879665

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
10  14  8
12  15  8
13  18  8
13  19  8
14  16  8
15  17  8
16  17  8
18  20  8
19  21  8
2  10  8
2  7  8
20  22  8
21  22  8
4  12  8
4  7  8

$$$$