
 CHEMBL3263023

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.6851    1.7471    2.3828 C   0  0  0  0  0
    2.8700    0.6271    1.3637 C   0  0  0  0  0
    1.5173    0.0649    0.9367 C   0  0  0  0  0
    3.4992    1.1502    0.1850 O   0  0  0  0  0
    4.8720    1.1730    0.1394 C   0  0  0  0  0
    5.4591    2.2010   -0.6212 C   0  0  0  0  0
    6.8557    2.2723   -0.7132 C   0  0  0  0  0
    7.6969    1.3471   -0.0806 C   0  0  0  0  0
    7.0859    0.3111    0.6343 C   0  0  0  0  0
    5.6930    0.2148    0.7372 C   0  0  0  0  0
    9.1065    1.4247   -0.1135 N   0  0  0  0  0
    9.6445    1.8324    1.2086 C   0  0  0  0  0
   11.1876    1.9073    1.1966 C   0  0  0  0  0
   11.7737    2.7335    0.1152 N   0  0  0  0  0
   11.2478    2.2020   -1.1679 C   0  0  0  0  0
    9.7035    2.1481   -1.2618 C   0  0  0  0  0
   11.4485    4.1674    0.2509 C   0  0  0  0  0
   11.9706    4.8053    1.5211 C   0  0  0  0  0
   11.0800    5.3638    2.4520 C   0  0  0  0  0
   11.5572    5.9592    3.6201 C   0  0  0  0  0
   12.9275    6.0063    3.8674 C   0  0  0  0  0
   13.8215    5.4572    2.9487 C   0  0  0  0  0
   13.3458    4.8593    1.7816 C   0  0  0  0  0
    4.6101    3.1416   -1.2538 N   0  0  0  0  0
    4.9727    4.2053   -2.0616 C   0  0  0  0  0
    6.1079    4.5283   -2.3963 O   0  0  0  0  0
    3.8312    5.0242   -2.5537 C   0  0  0  0  0
    2.5713    4.6399   -2.2001 N   0  0  0  0  0
    1.5848    5.4379   -2.6763 C   0  0  0  0  0
    1.8331    6.5596   -3.4561 C   0  0  0  0  0
    3.0826    6.9406   -3.8045 N   0  0  0  0  0
    4.0789    6.1456   -3.3366 C   0  0  0  0  0
    3.6520    2.1678    2.6776 H   0  0  0  0  0
    2.1799    1.3816    3.2827 H   0  0  0  0  0
    2.0965    2.5694    1.9614 H   0  0  0  0  0
    3.4255   -0.1938    1.8231 H   0  0  0  0  0
    0.8998    0.8353    0.4625 H   0  0  0  0  0
    0.9713   -0.3482    1.7907 H   0  0  0  0  0
    1.6555   -0.7304    0.1959 H   0  0  0  0  0
    7.3006    3.0865   -1.2648 H   0  0  0  0  0
    7.7035   -0.4527    1.1018 H   0  0  0  0  0
    5.2932   -0.6416    1.2667 H   0  0  0  0  0
    9.3564    1.1060    1.9784 H   0  0  0  0  0
    9.2269    2.8039    1.5020 H   0  0  0  0  0
   11.5458    2.2399    2.1774 H   0  0  0  0  0
   11.5816    0.8877    1.0848 H   0  0  0  0  0
   11.6432    2.7927   -2.0037 H   0  0  0  0  0
   11.6460    1.1883   -1.3083 H   0  0  0  0  0
    9.3377    3.1781   -1.3224 H   0  0  0  0  0
    9.4273    1.6402   -2.1940 H   0  0  0  0  0
   10.3707    4.3534    0.1811 H   0  0  0  0  0
   11.8989    4.7168   -0.5868 H   0  0  0  0  0
   10.0073    5.3381    2.2721 H   0  0  0  0  0
   10.8598    6.3874    4.3352 H   0  0  0  0  0
   13.2998    6.4708    4.7762 H   0  0  0  0  0
   14.8899    5.4931    3.1416 H   0  0  0  0  0
   14.0483    4.4248    1.0728 H   0  0  0  0  0
    3.6110    3.0035   -1.1062 H   0  0  0  0  0
    0.5726    5.1516   -2.4124 H   0  0  0  0  0
    1.0280    7.1867   -3.8229 H   0  0  0  0  0
    5.0868    6.4426   -3.6091 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  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 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  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  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 32 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3263023

>  <PubChem CID>
90656325

>  <Formula>
C25H29N5O2

>  <Molecular Weight>
431.540000

>  <IUPAC Name>
N-[5-(4-benzylpiperazin-1-yl)-2-propan-2-yloxyphenyl]pyrazine-2-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=NC=CN=C4

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=O)C4=NC=CN=C4

>  <InChI Std. ID>
InChI=1S/C25H29N5O2/c1-19(2)32-24-9-8-21(16-22(24)28-25(31)23-17-26-10-11-27-23)30-14-12-29(13-15-30)18-20-6-4-3-5-7-20/h3-11,16-17,19H,12-15,18H2,1-2H3,(H,28,31)

>  <InChI Key>
AANOMZQEAPYXAF-UHFFFAOYSA-N

