70600876
  -OEChem-05122415332D

 72 75  0     0  0  0  0  0  0999 V2000
   10.2241    8.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    6.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9667    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    9.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   10.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    9.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    7.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    5.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6166    9.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059    8.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9487   10.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3274    8.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   10.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    9.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    8.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0002   10.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3321    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    8.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5966   11.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5849   11.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1872   12.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814   12.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8092   10.3944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3265    8.2349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9197    8.7672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4751   10.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175   11.1246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    8.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587    8.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   10.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3564   10.4305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6605    9.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    9.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3910    7.6163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    8.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3713    8.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7781    8.1171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7602    9.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802   11.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2013   11.5512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9370   13.2083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5475   13.0334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    4.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    7.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    6.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6977    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4807    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1007    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7206    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 23  2  0  0  0  0
  3 33  1  0  0  0  0
  3 72  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 51  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 20 52  1  0  0  0  0
 21 26  1  0  0  0  0
 21 53  1  0  0  0  0
 22 25  2  0  0  0  0
 22 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70600876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgBQAAAHgAQCAAADDzhmAYzwIPAAgCIAiRCUACCAAAhAgAIiAAIdIiIcCLA0ZGUIAholgLIyCcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidyl]propyl]-1H-benzimidazol-2-one;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)-1-piperidinyl]propyl]-1H-benzimidazol-2-one;2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dimethyl-3-[3-[4-(2-oxo-3<I>H</I>-benzimidazol-1-yl)piperidin-1-yl]propyl]-1<I>H</I>-benzimidazol-2-one;propan-2-ol

> <PUBCHEM_IUPAC_NAME>
5,6-dimethyl-3-[3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethyl-3-[3-[4-(2-oxidanylidene-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-1H-benzimidazol-2-one;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[4-(2-keto-3H-benzimidazol-1-yl)piperidino]propyl]-5,6-dimethyl-1H-benzimidazol-2-one;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N5O2.C3H8O/c1-16-14-20-22(15-17(16)2)28(23(30)26-20)11-5-10-27-12-8-18(9-13-27)29-21-7-4-3-6-19(21)25-24(29)31;1-3(2)4/h3-4,6-7,14-15,18H,5,8-13H2,1-2H3,(H,25,31)(H,26,30);3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WQGBOQYABBBPNI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
479.28964006

> <PUBCHEM_MOLECULAR_FORMULA>
C27H37N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
479.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.CC(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1C)N(C(=O)N2)CCCN3CCC(CC3)N4C5=CC=CC=C5NC4=O.CC(C)O

> <PUBCHEM_CACTVS_TPSA>
88.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
479.28964006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  19  8
16  20  8
19  21  8
20  24  8
21  26  8
22  25  8
22  27  8
24  26  8
25  28  8
27  29  8
28  30  8
29  30  8
5  16  8
5  17  8
6  17  8
6  19  8
7  22  8
7  23  8
8  23  8
8  25  8

$$$$