
 SCHEMBL3787910

 64 69  0  0  0  0  0  0  0  0999 V2000
    0.5162    0.1246    0.4608 C   0  0  0  0  0
    0.3733   -1.3385    0.1949 C   0  0  0  0  0
    1.7674   -0.7278    0.3060 C   0  0  0  0  0
    2.5838   -0.5421   -0.9904 C   0  0  0  0  0
    3.6758    0.3317   -1.0377 C   0  0  0  0  0
    4.3750    0.5242   -2.2278 C   0  0  0  0  0
    3.9627   -0.1427   -3.3693 C   0  0  0  0  0
    2.8770   -0.9902   -3.2628 C   0  0  0  0  0
    2.2009   -1.2137   -2.1131 N   0  0  0  0  0
    2.5356   -1.0745    1.4795 N   0  0  0  0  0
    3.0640   -0.1387    2.3471 C   0  0  0  0  0
    2.9547    1.0722    2.1658 O   0  0  0  0  0
    3.7693   -0.6915    3.4823 C   0  0  0  0  0
    4.4648   -0.0651    4.4956 C   0  0  0  0  0
    4.9437   -1.0823    5.3593 C   0  0  0  0  0
    4.5003   -2.2908    4.8255 C   0  0  0  0  0
    3.7993   -2.0434    3.6737 O   0  0  0  0  0
    4.7717   -3.5595    5.3811 C   0  0  0  0  0
    5.5495   -3.5158    6.5609 C   0  0  0  0  0
    6.0063   -2.3223    7.1274 C   0  0  0  0  0
    5.7111   -1.0936    6.5347 C   0  0  0  0  0
    4.3897   -4.8305    4.8763 N   0  0  0  0  0
    5.5425   -5.4711    4.1949 C   0  0  0  0  0
    5.1569   -6.8452    3.5976 C   0  0  0  0  0
    3.9581   -6.8396    2.7225 N   0  0  0  0  0
    2.8474   -6.2707    3.5340 C   0  0  0  0  0
    3.1294   -4.8597    4.1051 C   0  0  0  0  0
    4.1591   -6.0401    1.4932 C   0  0  0  0  0
    5.1622   -6.6366    0.4939 C   0  0  0  0  0
    5.3675   -5.7009   -0.6748 C   0  0  0  0  0
    4.3464   -5.4746   -1.5952 C   0  0  0  0  0
    4.5560   -4.5585   -2.6216 C   0  0  0  0  0
    5.7777   -3.9046   -2.7126 C   0  0  0  0  0
    6.7426   -4.1920   -1.7634 C   0  0  0  0  0
    6.5630   -5.0652   -0.7475 N   0  0  0  0  0
    0.2659    0.8139   -0.3380 H   0  0  0  0  0
    0.2611    0.4926    1.4475 H   0  0  0  0  0
    0.0090   -1.6378   -0.7819 H   0  0  0  0  0
    0.0146   -1.9654    1.0020 H   0  0  0  0  0
    3.9777    0.8784   -0.1502 H   0  0  0  0  0
    5.2217    1.2037   -2.2576 H   0  0  0  0  0
    4.4672    0.0019   -4.3173 H   0  0  0  0  0
    2.5013   -1.5265   -4.1294 H   0  0  0  0  0
    2.7230   -2.0534    1.6683 H   0  0  0  0  0
    4.6066    1.0028    4.5876 H   0  0  0  0  0
    5.7924   -4.4533    7.0596 H   0  0  0  0  0
    6.5974   -2.3521    8.0399 H   0  0  0  0  0
    6.0718   -0.1684    6.9743 H   0  0  0  0  0
    6.3579   -5.6371    4.9100 H   0  0  0  0  0
    5.9304   -4.8179    3.4027 H   0  0  0  0  0
    6.0174   -7.2734    3.0735 H   0  0  0  0  0
    4.9599   -7.5391    4.4267 H   0  0  0  0  0
    1.9286   -6.2446    2.9350 H   0  0  0  0  0
    2.6387   -6.9579    4.3648 H   0  0  0  0  0
    3.1469   -4.1663    3.2617 H   0  0  0  0  0
    2.2970   -4.5710    4.7583 H   0  0  0  0  0
    4.4555   -5.0093    1.7203 H   0  0  0  0  0
    3.1889   -5.9661    0.9835 H   0  0  0  0  0
    4.8165   -7.6107    0.1293 H   0  0  0  0  0
    6.1352   -6.8002    0.9698 H   0  0  0  0  0
    3.3941   -5.9881   -1.5109 H   0  0  0  0  0
    3.7666   -4.3517   -3.3383 H   0  0  0  0  0
    5.9716   -3.1863   -3.5003 H   0  0  0  0  0
    7.7157   -3.7104   -1.7925 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 21  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3787910

>  <PubChem CID>
59636769

>  <Formula>
C28H29N5O2

>  <Molecular Weight>
467.573000

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

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1(C2=CC=CC=N2)NC(=O)C3=CC4=C(O3)C(=CC=C4)N5CCN(CC5)CCC6=CC=CC=N6

>  <Isomeric SMILES>
C1CC1(C2=CC=CC=N2)NC(=O)C3=CC4=C(O3)C(=CC=C4)N5CCN(CC5)CCC6=CC=CC=N6

>  <InChI Std. ID>
InChI=1S/C28H29N5O2/c34-27(31-28(11-12-28)25-9-2-4-14-30-25)24-20-21-6-5-8-23(26(21)35-24)33-18-16-32(17-19-33)15-10-22-7-1-3-13-29-22/h1-9,13-14,20H,10-12,15-19H2,(H,31,34)

>  <InChI Key>
KHASMTXBVQUBQG-UHFFFAOYSA-N

