51360360
  -OEChem-05142414042D

 61 65  0     1  0  0  0  0  0999 V2000
    6.2619   -3.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    2.2596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6414    0.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021    2.1534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5083    1.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    1.1406    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9674   -1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8092    3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107    3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    1.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3107    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8122    4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    1.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -2.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -1.5921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742   -0.6747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385   -1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8250   -0.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6607   -0.0663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    0.6035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4292    3.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7850    3.5923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    4.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    2.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3952    5.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    5.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    4.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    3.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794    2.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    2.4601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9210    5.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2300    5.0734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    1.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.8603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  2  0  0  0  0
  7 24  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 22  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
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 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51360360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgBwAAAHgAYAAAACCjBEwQz0IfIAACqACZidACCAAMhgoAdyAA4dIiIYCLA2ZGUIAholgLIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[1-[1-(1-cyclohexyl-5-tetrazolyl)propyl]-4-piperidinyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperidin-4-yl]-1<I>H</I>-benzimidazol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-[1-(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[1-[1-(1-cyclohexyltetrazol-5-yl)propyl]-4-piperidyl]-1H-benzimidazol-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N7O/c1-2-19(21-24-25-26-29(21)17-8-4-3-5-9-17)27-14-12-16(13-15-27)28-20-11-7-6-10-18(20)23-22(28)30/h6-7,10-11,16-17,19H,2-5,8-9,12-15H2,1H3,(H,23,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DSBITVMEZIJQLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
409.25900864

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=NN=NN1C2CCCCC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=NN=NN1C2CCCCC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O

> <PUBCHEM_CACTVS_TPSA>
79.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.25900864

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  21  3
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
3  23  8
3  24  8
4  18  8
4  6  8
5  18  8
5  8  8
6  8  8
7  24  8
7  26  8

$$$$