
 SCHEMBL3791937

 76 81  0  0  0  0  0  0  0  0999 V2000
   12.1811   -8.4548   -3.8545 C   0  0  0  0  0
   11.1642   -8.1499   -2.9109 O   0  0  0  0  0
   10.9470   -9.0564   -1.9035 C   0  0  0  0  0
   10.0920   -8.6692   -0.8445 C   0  0  0  0  0
    9.8454   -9.4854    0.2118 N   0  0  0  0  0
   10.4329  -10.6992    0.2276 C   0  0  0  0  0
   11.2376  -11.1750   -0.7881 C   0  0  0  0  0
   11.4933  -10.3416   -1.8723 C   0  0  0  0  0
    9.4600   -7.3941   -0.8697 N   0  0  0  0  0
   10.3872   -6.3797   -0.3477 C   0  0  0  0  0
    9.7453   -4.9957   -0.4484 C   0  0  0  0  0
    8.3631   -4.9528    0.2109 C   0  0  0  0  0
    7.4749   -6.0888   -0.2977 C   0  0  0  0  0
    8.1688   -7.4389   -0.1716 C   0  0  0  0  0
    8.4563   -4.9517    1.6698 N   0  0  0  0  0
    8.4932   -3.7824    2.4035 C   0  0  0  0  0
    8.4242   -2.6735    1.8719 O   0  0  0  0  0
    8.5941   -3.9606    3.8356 C   0  0  0  0  0
    8.4343   -3.0328    4.8452 C   0  0  0  0  0
    8.6428   -3.7136    6.0689 C   0  0  0  0  0
    8.9388   -5.0345    5.7411 C   0  0  0  0  0
    8.8933   -5.1832    4.3759 O   0  0  0  0  0
    9.2648   -6.0332    6.6871 C   0  0  0  0  0
    9.2272   -5.5841    8.0304 C   0  0  0  0  0
    8.9107   -4.2753    8.3933 C   0  0  0  0  0
    8.6198   -3.3212    7.4181 C   0  0  0  0  0
    9.6173   -7.3803    6.4473 N   0  0  0  0  0
   11.0532   -7.6278    6.7121 C   0  0  0  0  0
   11.3765   -9.1371    6.6042 C   0  0  0  0  0
   10.9546   -9.7907    5.3433 N   0  0  0  0  0
    9.5101   -9.4905    5.1456 C   0  0  0  0  0
    9.1445   -7.9836    5.1876 C   0  0  0  0  0
   11.7381   -9.3602    4.1644 C   0  0  0  0  0
   13.2074   -9.8084    4.1987 C   0  0  0  0  0
   13.9302   -9.3879    2.9423 C   0  0  0  0  0
   14.8007   -8.2989    2.9548 C   0  0  0  0  0
   15.4370   -7.9314    1.7718 C   0  0  0  0  0
   15.1836   -8.6496    0.6112 C   0  0  0  0  0
   14.3070   -9.7168    0.6862 C   0  0  0  0  0
   13.6811  -10.1029    1.8190 N   0  0  0  0  0
   12.3735   -7.5532   -4.4441 H   0  0  0  0  0
   11.8485   -9.2407   -4.5400 H   0  0  0  0  0
   13.1222   -8.7307   -3.3655 H   0  0  0  0  0
   10.2309  -11.2999    1.1099 H   0  0  0  0  0
   11.6685  -12.1675   -0.7266 H   0  0  0  0  0
   12.1172  -10.7205   -2.6731 H   0  0  0  0  0
   11.3197   -6.3620   -0.9248 H   0  0  0  0  0
   10.6503   -6.5923    0.6969 H   0  0  0  0  0
   10.4111   -4.2461   -0.0050 H   0  0  0  0  0
    9.6339   -4.7368   -1.5094 H   0  0  0  0  0
    7.8852   -4.0085   -0.0804 H   0  0  0  0  0
    6.5240   -6.1086    0.2475 H   0  0  0  0  0
    7.2373   -5.9066   -1.3534 H   0  0  0  0  0
    8.2879   -7.6851    0.8912 H   0  0  0  0  0
    7.5221   -8.2013   -0.6246 H   0  0  0  0  0
    8.6059   -5.8186    2.1774 H   0  0  0  0  0
    8.1943   -1.9893    4.7005 H   0  0  0  0  0
    9.4356   -6.3013    8.8243 H   0  0  0  0  0
    8.8920   -3.9961    9.4437 H   0  0  0  0  0
    8.3824   -2.3008    7.6986 H   0  0  0  0  0
   11.3295   -7.3021    7.7223 H   0  0  0  0  0
   11.6703   -7.0597    6.0043 H   0  0  0  0  0
   12.4431   -9.2980    6.7915 H   0  0  0  0  0
   10.8667   -9.6547    7.4287 H   0  0  0  0  0
    9.1613   -9.9286    4.2027 H   0  0  0  0  0
    8.9505  -10.0089    5.9364 H   0  0  0  0  0
    9.5886   -7.4882    4.3183 H   0  0  0  0  0
    8.0539   -7.8900    5.1184 H   0  0  0  0  0
   11.6923   -8.2736    4.0236 H   0  0  0  0  0
   11.2773   -9.8030    3.2713 H   0  0  0  0  0
   13.2680  -10.8995    4.2917 H   0  0  0  0  0
   13.7289   -9.3886    5.0656 H   0  0  0  0  0
   14.9885   -7.7433    3.8673 H   0  0  0  0  0
   16.1246   -7.0907    1.7569 H   0  0  0  0  0
   15.6582   -8.3880   -0.3271 H   0  0  0  0  0
   14.0796  -10.3107   -0.1930 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 45  1  0  0  0
  8 46  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 22  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 26  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 60  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 73  1  0  0  0
 37 38  2  0  0  0
 37 74  1  0  0  0
 38 39  1  0  0  0
 38 75  1  0  0  0
 39 40  2  0  0  0
 39 76  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3791937

>  <PubChem CID>
59636782

>  <Formula>
C31H36N6O3

>  <Molecular Weight>
540.668000

>  <IUPAC Name>
N-[1-(3-methoxypyridin-2-yl)piperidin-4-yl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(N=CC=C1)N2CCC(CC2)NC(=O)C3=CC4=C(O3)C(=CC=C4)N5CCN(CC5)CCC6=CC=CC=N6

>  <Isomeric SMILES>
COC1=C(N=CC=C1)N2CCC(CC2)NC(=O)C3=CC4=C(O3)C(=CC=C4)N5CCN(CC5)CCC6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C31H36N6O3/c1-39-27-9-5-14-33-30(27)37-16-11-25(12-17-37)34-31(38)28-22-23-6-4-8-26(29(23)40-28)36-20-18-35(19-21-36)15-10-24-7-2-3-13-32-24/h2-9,13-14,22,25H,10-12,15-21H2,1H3,(H,34,38)

>  <InChI Key>
NUIGHKXXFRPUQF-UHFFFAOYSA-N

