
 TBPB

 62 66  0  0  0  0  0  0  0  0999 V2000
    6.0767   -2.7158   -0.8990 C   0  0  0  0  0
    5.5403   -1.3158   -0.7709 C   0  0  0  0  0
    6.3982   -0.2369   -1.0486 C   0  0  0  0  0
    5.9655    1.0811   -0.9065 C   0  0  0  0  0
    4.6769    1.3417   -0.4583 C   0  0  0  0  0
    3.8163    0.2825   -0.1753 C   0  0  0  0  0
    4.2128   -1.0572   -0.3651 C   0  0  0  0  0
    3.2198   -2.1815   -0.0868 C   0  0  0  0  0
    1.8236   -1.8500   -0.4250 N   0  0  0  0  0
    1.6013   -1.6056   -1.8559 C   0  0  0  0  0
    1.5365   -2.8576   -2.7296 C   0  0  0  0  0
    0.6193   -3.9776   -2.2002 C   0  0  0  0  0
    0.8143   -4.1467   -0.6810 C   0  0  0  0  0
    0.8680   -2.8324    0.0977 C   0  0  0  0  0
   -0.7695   -3.8978   -2.7278 N   0  0  0  0  0
   -1.5995   -2.8233   -2.1859 C   0  0  0  0  0
   -2.8774   -2.6847   -3.0046 C   0  0  0  0  0
   -3.7173   -3.9613   -2.9986 C   0  0  0  0  0
   -2.8476   -5.1995   -3.2616 C   0  0  0  0  0
   -1.4704   -5.1875   -2.5888 C   0  0  0  0  0
   -4.6019   -4.0379   -1.8329 N   0  0  0  0  0
   -5.8303   -3.3440   -1.7499 C   0  0  0  0  0
   -6.4912   -2.5534   -2.6671 C   0  0  0  0  0
   -7.7127   -1.9897   -2.2735 C   0  0  0  0  0
   -8.2402   -2.2249   -0.9868 C   0  0  0  0  0
   -7.5591   -3.0193   -0.0636 C   0  0  0  0  0
   -6.3595   -3.5581   -0.4785 C   0  0  0  0  0
   -5.4730   -4.3512    0.2301 N   0  0  0  0  0
   -4.3640   -4.6411   -0.5776 C   0  0  0  0  0
   -3.4071   -5.2958   -0.2049 O   0  0  0  0  0
    7.1228   -2.7174   -1.2243 H   0  0  0  0  0
    5.5062   -3.2834   -1.6396 H   0  0  0  0  0
    6.0341   -3.2231    0.0700 H   0  0  0  0  0
    7.4187   -0.4180   -1.3790 H   0  0  0  0  0
    6.6380    1.9029   -1.1358 H   0  0  0  0  0
    4.3355    2.3651   -0.3343 H   0  0  0  0  0
    2.8082    0.5044    0.1723 H   0  0  0  0  0
    3.2964   -2.3886    0.9887 H   0  0  0  0  0
    3.5163   -3.0957   -0.6101 H   0  0  0  0  0
    2.3671   -0.9385   -2.2684 H   0  0  0  0  0
    0.6820   -1.0232   -1.9532 H   0  0  0  0  0
    1.2465   -2.5769   -3.7499 H   0  0  0  0  0
    2.5531   -3.2648   -2.8180 H   0  0  0  0  0
    1.0300   -4.8902   -2.6579 H   0  0  0  0  0
    0.0442   -4.7927   -0.2487 H   0  0  0  0  0
    1.7586   -4.6849   -0.5209 H   0  0  0  0  0
   -0.1236   -2.3693    0.1167 H   0  0  0  0  0
    1.0908   -3.0494    1.1504 H   0  0  0  0  0
   -1.0939   -1.8622   -2.2658 H   0  0  0  0  0
   -1.8451   -2.9872   -1.1315 H   0  0  0  0  0
   -3.4557   -1.8277   -2.6383 H   0  0  0  0  0
   -2.6048   -2.4481   -4.0426 H   0  0  0  0  0
   -4.3986   -3.9065   -3.8578 H   0  0  0  0  0
   -3.3856   -6.1169   -2.9953 H   0  0  0  0  0
   -2.6730   -5.2524   -4.3458 H   0  0  0  0  0
   -1.5587   -5.4707   -1.5398 H   0  0  0  0  0
   -0.8762   -5.9790   -3.0637 H   0  0  0  0  0
   -6.0947   -2.3602   -3.6559 H   0  0  0  0  0
   -8.2623   -1.3603   -2.9694 H   0  0  0  0  0
   -9.1929   -1.7744   -0.7099 H   0  0  0  0  0
   -7.9528   -3.1970    0.9257 H   0  0  0  0  0
   -5.5607   -4.6631    1.1836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 29  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
M  END

>  <Chemical Name>
TBPB

>  <PubChem CID>
10092649

>  <Formula>
C25H32N4O

>  <Molecular Weight>
404.558000

>  <IUPAC Name>
3-[1-[1-[(2-methylphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
4.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC=C1CN2CCC(CC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O

>  <Isomeric SMILES>
CC1=CC=CC=C1CN2CCC(CC2)N3CCC(CC3)N4C5=CC=CC=C5NC4=O

>  <InChI Std. ID>
InChI=1S/C25H32N4O/c1-19-6-2-3-7-20(19)18-27-14-10-21(11-15-27)28-16-12-22(13-17-28)29-24-9-5-4-8-23(24)26-25(29)30/h2-9,21-22H,10-18H2,1H3,(H,26,30)

>  <InChI Key>
CWPKTBMRVATCBL-UHFFFAOYSA-N

