
 148672-13-3

 68 72  0  0  0  0  0  0  0  0999 V2000
    3.3727    1.2106    3.1932 C   0  0  0  0  0
    3.8772    0.5230    1.9496 C   0  0  0  0  0
    3.5634    0.9457    0.6339 C   0  0  0  0  0
    4.0723    0.1664   -0.4302 C   0  0  0  0  0
    4.8641   -0.9684   -0.2174 C   0  0  0  0  0
    5.2123   -1.3502    1.0761 C   0  0  0  0  0
    4.7220   -0.5938    2.1470 C   0  0  0  0  0
    6.0546   -2.5171    1.3047 C   0  0  0  0  0
    6.7584   -2.7215    2.4316 N   0  0  0  0  0
    7.3768   -3.9511    2.2182 O   0  0  0  0  0
    6.9778   -4.3749    0.9871 C   0  0  0  0  0
    6.1856   -3.5271    0.3740 N   0  0  0  0  0
    7.4731   -5.6906    0.5490 C   0  0  0  0  0
    2.7497    2.1491    0.3079 C   0  0  0  0  0
    2.9363    3.3760    0.9684 C   0  0  0  0  0
    2.1885    4.5137    0.6379 C   0  0  0  0  0
    1.2698    4.4691   -0.4143 C   0  0  0  0  0
    1.0625    3.2619   -1.0844 C   0  0  0  0  0
    1.7852    2.1186   -0.7191 C   0  0  0  0  0
    0.5070    5.6772   -0.8515 C   0  0  0  0  0
   -0.6073    5.5178   -1.3338 O   0  0  0  0  0
    1.1892    6.8720   -0.7062 N   0  0  0  0  0
    0.7485    8.1666   -1.0530 C   0  0  0  0  0
   -0.5406    8.4599   -1.5068 C   0  0  0  0  0
   -0.9316    9.7595   -1.8900 C   0  0  0  0  0
    0.0480   10.7810   -1.7959 C   0  0  0  0  0
    1.3258   10.5039   -1.2927 C   0  0  0  0  0
    1.6729    9.2044   -0.9282 C   0  0  0  0  0
   -0.3267   12.0678   -2.1182 O   0  0  0  0  0
    0.6817   12.8360   -2.7675 C   0  0  0  0  0
   -2.2340   10.0344   -2.3279 N   0  0  0  0  0
   -2.3701   10.5721   -3.6979 C   0  0  0  0  0
   -2.7565    9.4625   -4.7081 C   0  0  0  0  0
   -3.9292    8.6354   -4.3430 N   0  0  0  0  0
   -3.7337    8.1199   -2.9680 C   0  0  0  0  0
   -3.3645    9.1852   -1.9064 C   0  0  0  0  0
   -5.1784    9.3818   -4.4636 C   0  0  0  0  0
    2.3511    1.5782    3.0636 H   0  0  0  0  0
    4.0375    2.0357    3.4668 H   0  0  0  0  0
    3.3414    0.5141    4.0392 H   0  0  0  0  0
    3.8636    0.4460   -1.4621 H   0  0  0  0  0
    5.2188   -1.5377   -1.0744 H   0  0  0  0  0
    4.9808   -0.8879    3.1644 H   0  0  0  0  0
    6.8484   -6.0884   -0.2560 H   0  0  0  0  0
    7.4562   -6.4070    1.3761 H   0  0  0  0  0
    8.4998   -5.6088    0.1817 H   0  0  0  0  0
    3.6822    3.4698    1.7542 H   0  0  0  0  0
    2.3344    5.4177    1.2229 H   0  0  0  0  0
    0.3454    3.2062   -1.9016 H   0  0  0  0  0
    1.5894    1.1957   -1.2629 H   0  0  0  0  0
    2.1539    6.8147   -0.4088 H   0  0  0  0  0
   -1.2597    7.6550   -1.5827 H   0  0  0  0  0
    2.0577   11.2924   -1.1529 H   0  0  0  0  0
    2.6735    9.0223   -0.5461 H   0  0  0  0  0
    0.1927   13.6793   -3.2641 H   0  0  0  0  0
    1.2057   12.2557   -3.5358 H   0  0  0  0  0
    1.3881   13.2451   -2.0385 H   0  0  0  0  0
   -1.4560   11.0550   -4.0603 H   0  0  0  0  0
   -3.1443   11.3478   -3.6865 H   0  0  0  0  0
   -2.9139    9.9111   -5.6967 H   0  0  0  0  0
   -1.8983    8.7873   -4.8249 H   0  0  0  0  0
   -4.6303    7.5784   -2.6415 H   0  0  0  0  0
   -2.9409    7.3639   -3.0150 H   0  0  0  0  0
   -4.2290    9.8412   -1.7453 H   0  0  0  0  0
   -3.1795    8.7113   -0.9351 H   0  0  0  0  0
   -6.0305    8.7354   -4.2248 H   0  0  0  0  0
   -5.3229    9.7153   -5.4971 H   0  0  0  0  0
   -5.2277   10.2607   -3.8135 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
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 43  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 31  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
148672-13-3

>  <PubChem CID>
107780

>  <Formula>
C29H31N5O3

>  <Molecular Weight>
497.599000

>  <IUPAC Name>
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2=NOC(=N2)C)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)OC)N5CCN(CC5)C

>  <InChI Std. ID>
InChI=1S/C29H31N5O3/c1-19-17-23(28-30-20(2)37-32-28)9-11-25(19)21-5-7-22(8-6-21)29(35)31-24-10-12-27(36-4)26(18-24)34-15-13-33(3)14-16-34/h5-12,17-18H,13-16H2,1-4H3,(H,31,35)

>  <InChI Key>
YDBCEBYHYKAFRX-UHFFFAOYSA-N

