
 BDBM81845

 77 81  0  0  0  0  0  0  0  0999 V2000
   10.5703   -1.6566    3.4372 C   0  0  0  0  0
    9.1597   -2.1482    3.5618 C   0  0  0  0  0
    8.5295   -2.5126    2.4189 N   0  0  0  0  0
    7.2381   -2.9167    2.4552 C   0  0  0  0  0
    6.5586   -2.9402    3.6726 C   0  0  0  0  0
    7.2158   -2.5892    4.8520 C   0  0  0  0  0
    8.5393   -2.1843    4.7989 C   0  0  0  0  0
    6.6074   -3.2450    1.2469 N   0  0  0  0  0
    7.5328   -3.3306    0.0906 C   0  0  0  0  0
    8.2491   -4.7004    0.0613 C   0  0  0  0  0
    7.2616   -5.8006    0.0811 N   0  0  0  0  0
    6.3183   -5.7203    1.2077 C   0  0  0  0  0
    5.6183   -4.3476    1.2433 C   0  0  0  0  0
    7.1021   -6.8001   -0.8652 C   0  0  0  0  0
    6.1653   -7.6000   -0.8002 O   0  0  0  0  0
    8.0726   -6.8436   -2.0443 C   0  0  0  0  0
    8.2486   -8.2664   -2.6040 C   0  0  0  0  0
    7.7573   -8.3749   -4.0387 C   0  0  0  0  0
    8.3427   -7.2721   -4.9263 C   0  0  0  0  0
    8.3916   -5.9239   -4.3174 N   0  0  0  0  0
    7.5614   -5.8553   -3.1106 C   0  0  0  0  0
    8.1399   -4.8461   -5.3076 C   0  0  0  0  0
    8.2776   -3.4128   -4.7449 C   0  0  0  0  0
    9.7095   -3.1015   -4.3071 C   0  0  0  0  0
   10.6802   -3.3527   -5.3704 N   0  0  0  0  0
   10.5500   -4.6411   -6.0522 C   0  0  0  0  0
    9.1196   -4.9138   -6.5001 C   0  0  0  0  0
   11.9995   -2.9170   -5.2055 C   0  0  0  0  0
   12.9604   -3.6213   -5.5020 O   0  0  0  0  0
   12.0939   -1.6049   -4.7862 N   0  0  0  0  0
   13.3295   -0.9450   -4.5839 C   0  0  0  0  0
   14.4084   -1.6190   -3.9966 C   0  0  0  0  0
   15.6382   -0.9833   -3.8213 C   0  0  0  0  0
   15.8014    0.3339   -4.2357 C   0  0  0  0  0
   14.7272    1.0224   -4.8015 C   0  0  0  0  0
   13.4788    0.4008   -4.9714 C   0  0  0  0  0
   12.3630    1.1769   -5.6142 C   0  0  0  0  0
   10.9305   -1.7625    2.4088 H   0  0  0  0  0
   11.2349   -2.2292    4.0915 H   0  0  0  0  0
   10.6230   -0.5972    3.7088 H   0  0  0  0  0
    5.5105   -3.2037    3.7319 H   0  0  0  0  0
    6.6862   -2.6148    5.7996 H   0  0  0  0  0
    9.0647   -1.8875    5.7001 H   0  0  0  0  0
    8.2544   -2.5051    0.0583 H   0  0  0  0  0
    6.9338   -3.2290   -0.8232 H   0  0  0  0  0
    8.8992   -4.7416   -0.8125 H   0  0  0  0  0
    8.8851   -4.8319    0.9442 H   0  0  0  0  0
    5.5643   -6.5119    1.1567 H   0  0  0  0  0
    6.8982   -5.8794    2.1249 H   0  0  0  0  0
    5.0091   -4.2422    0.3347 H   0  0  0  0  0
    4.9115   -4.2957    2.0759 H   0  0  0  0  0
    9.0651   -6.5437   -1.6901 H   0  0  0  0  0
    7.7579   -9.0263   -1.9862 H   0  0  0  0  0
    9.3174   -8.5171   -2.5862 H   0  0  0  0  0
    8.0234   -9.3562   -4.4502 H   0  0  0  0  0
    6.6615   -8.3167   -4.0537 H   0  0  0  0  0
    9.3689   -7.5488   -5.1964 H   0  0  0  0  0
    7.7538   -7.2722   -5.8520 H   0  0  0  0  0
    7.5987   -4.8563   -2.6723 H   0  0  0  0  0
    6.5047   -6.0362   -3.3512 H   0  0  0  0  0
    7.1179   -4.9582   -5.6925 H   0  0  0  0  0
    7.5798   -3.2238   -3.9226 H   0  0  0  0  0
    7.9930   -2.7013   -5.5322 H   0  0  0  0  0
    9.7656   -2.0584   -3.9828 H   0  0  0  0  0
    9.9949   -3.7152   -3.4430 H   0  0  0  0  0
   10.9176   -5.4250   -5.3803 H   0  0  0  0  0
   11.2026   -4.6390   -6.9333 H   0  0  0  0  0
    8.8259   -4.1601   -7.2429 H   0  0  0  0  0
    9.0718   -5.8753   -7.0205 H   0  0  0  0  0
   11.3195   -1.0447   -5.1042 H   0  0  0  0  0
   14.3045   -2.6484   -3.6652 H   0  0  0  0  0
   16.4668   -1.5238   -3.3731 H   0  0  0  0  0
   16.7639    0.8236   -4.1220 H   0  0  0  0  0
   14.8792    2.0498   -5.1266 H   0  0  0  0  0
   12.0181    0.6672   -6.5197 H   0  0  0  0  0
   12.6869    2.1800   -5.9091 H   0  0  0  0  0
   11.5279    1.2888   -4.9155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 23 62  1  0  0  0
 23 63  1  0  0  0
 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 26 67  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 70  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
M  END

>  <Chemical Name>
BDBM81845

>  <PubChem CID>
23626728

>  <Formula>
C29H40N6O2

>  <Molecular Weight>
504.679000

>  <IUPAC Name>
N-(2-methylphenyl)-4-[3-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidine-1-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC(=CC=C1)N2CCN(CC2)C(=O)C3CCCN(C3)C4CCN(CC4)C(=O)NC5=CC=CC=C5C

>  <Isomeric SMILES>
CC1=NC(=CC=C1)N2CCN(CC2)C(=O)C3CCCN(C3)C4CCN(CC4)C(=O)NC5=CC=CC=C5C

>  <InChI Std. ID>
InChI=1S/C29H40N6O2/c1-22-7-3-4-10-26(22)31-29(37)34-15-12-25(13-16-34)35-14-6-9-24(21-35)28(36)33-19-17-32(18-20-33)27-11-5-8-23(2)30-27/h3-5,7-8,10-11,24-25H,6,9,12-21H2,1-2H3,(H,31,37)

>  <InChI Key>
CGSPFPJQNHFSPH-UHFFFAOYSA-N

