
 SMR000095165

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.0265    0.8035   -5.9501 C   0  0  0  0  0
    4.4120    0.4615   -4.5415 C   0  0  0  0  0
    5.0252    1.4062   -3.7123 C   0  0  0  0  0
    5.3946    1.0674   -2.4109 C   0  0  0  0  0
    5.1590   -0.2219   -1.9298 C   0  0  0  0  0
    4.5492   -1.1874   -2.7437 C   0  0  0  0  0
    4.1804   -0.8326   -4.0505 C   0  0  0  0  0
    4.3266   -2.5385   -2.2405 C   0  0  0  0  0
    3.6931   -3.5059   -2.9250 N   0  0  0  0  0
    3.7727   -4.6157   -2.0874 O   0  0  0  0  0
    4.4430   -4.2123   -0.9737 C   0  0  0  0  0
    4.7987   -2.9480   -1.0117 N   0  0  0  0  0
    4.7821   -5.2344    0.0478 C   0  0  0  0  0
    3.6536   -6.0775    0.4771 N   0  0  0  0  0
    2.7793   -5.5900    1.5699 C   0  0  0  0  0
    3.5326   -5.4000    2.8879 C   0  0  0  0  0
    2.0145   -4.3229    1.1825 C   0  0  0  0  0
    3.2955   -7.2938   -0.1315 C   0  0  0  0  0
    2.4279   -8.0414    0.3154 O   0  0  0  0  0
    3.9695   -7.7425   -1.3690 C   0  0  0  0  0
    3.2269   -7.8773   -2.5546 C   0  0  0  0  0
    3.8615   -8.3188   -3.7194 C   0  0  0  0  0
    5.2166   -8.6555   -3.6943 C   0  0  0  0  0
    5.9321   -8.5671   -2.5010 C   0  0  0  0  0
    5.3117   -8.1379   -1.3311 C   0  0  0  0  0
    7.6034   -8.9732   -2.4789 Cl  0  0  0  0  0
    1.9135   -7.4853   -2.5599 O   0  0  0  0  0
    1.0357   -8.4365   -3.1615 C   0  0  0  0  0
    4.1546    1.8718   -6.1529 H   0  0  0  0  0
    2.9745    0.5560   -6.1253 H   0  0  0  0  0
    4.6501    0.2452   -6.6555 H   0  0  0  0  0
    5.2203    2.4133   -4.0741 H   0  0  0  0  0
    5.8698    1.8067   -1.7711 H   0  0  0  0  0
    5.4589   -0.4692   -0.9132 H   0  0  0  0  0
    3.7128   -1.5704   -4.7011 H   0  0  0  0  0
    5.2026   -4.7380    0.9273 H   0  0  0  0  0
    5.5914   -5.8498   -0.3433 H   0  0  0  0  0
    2.0157   -6.3511    1.7676 H   0  0  0  0  0
    4.2191   -4.5485    2.8523 H   0  0  0  0  0
    4.1131   -6.2941    3.1372 H   0  0  0  0  0
    2.8283   -5.2140    3.7062 H   0  0  0  0  0
    2.6795   -3.4594    1.0841 H   0  0  0  0  0
    1.2686   -4.0758    1.9458 H   0  0  0  0  0
    1.4899   -4.4594    0.2307 H   0  0  0  0  0
    3.3217   -8.3808   -4.6603 H   0  0  0  0  0
    5.7053   -8.9831   -4.6084 H   0  0  0  0  0
    5.8674   -8.1074   -0.3980 H   0  0  0  0  0
    0.0132   -8.1872   -2.8616 H   0  0  0  0  0
    1.2465   -9.4577   -2.8234 H   0  0  0  0  0
    1.0842   -8.3738   -4.2532 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  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 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 47  1  0  0  0
 27 28  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
SMR000095165

>  <PubChem CID>
5308564

>  <Formula>
C21H22ClN3O3

>  <Molecular Weight>
399.875000

>  <IUPAC Name>
5-chloro-2-methoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2=NOC(=N2)CN(C(C)C)C(=O)C3=C(C=CC(=C3)Cl)OC

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2=NOC(=N2)CN(C(C)C)C(=O)C3=C(C=CC(=C3)Cl)OC

>  <InChI Std. ID>
InChI=1S/C21H22ClN3O3/c1-13(2)25(21(26)17-11-16(22)8-9-18(17)27-4)12-19-23-20(24-28-19)15-7-5-6-14(3)10-15/h5-11,13H,12H2,1-4H3

>  <InChI Key>
ABYXKGBQBLVBCB-UHFFFAOYSA-N

