
 SMR000001597

 43 46  0  0  0  0  0  0  0  0999 V2000
    4.8554   -1.4882    4.2895 C   0  0  0  0  0
    5.7864   -1.6234    3.2228 O   0  0  0  0  0
    6.0418   -0.5064    2.4784 C   0  0  0  0  0
    6.9767   -0.6863    1.4567 C   0  0  0  0  0
    7.3305    0.3695    0.6086 C   0  0  0  0  0
    6.7354    1.6234    0.7692 C   0  0  0  0  0
    5.8141    1.8088    1.8096 C   0  0  0  0  0
    5.4662    0.7501    2.6581 C   0  0  0  0  0
    7.0378    2.7901   -0.1156 C   0  0  0  0  0
    6.8074    3.9233    0.3106 O   0  0  0  0  0
    7.4990    2.5370   -1.5427 C   0  0  0  0  0
    8.6525    3.8166   -2.1213 S   0  0  0  0  0
   10.0004    3.5173   -1.0718 C   0  0  0  0  0
   10.0474    2.5743   -0.1528 N   0  0  0  0  0
   11.2766    2.6709    0.4584 N   0  0  0  0  0
   11.9143    3.6472   -0.1513 C   0  0  0  0  0
   11.1651    4.2388   -1.1322 O   0  0  0  0  0
   13.2699    4.1834    0.0878 C   0  0  0  0  0
   14.2491    3.1168    0.0231 N   0  0  0  0  0
   14.7036    2.4030    1.0986 C   0  0  0  0  0
   15.6007    1.5129    0.7447 N   0  0  0  0  0
   15.7202    1.6422   -0.6169 C   0  0  0  0  0
   16.5268    0.9246   -1.5115 C   0  0  0  0  0
   16.4731    1.2445   -2.8732 C   0  0  0  0  0
   15.6333    2.2602   -3.3352 C   0  0  0  0  0
   14.8190    2.9873   -2.4584 C   0  0  0  0  0
   14.8876    2.6499   -1.1010 C   0  0  0  0  0
    4.7606   -2.4636    4.7762 H   0  0  0  0  0
    3.8655   -1.2051    3.9166 H   0  0  0  0  0
    5.2156   -0.7751    5.0381 H   0  0  0  0  0
    7.4451   -1.6599    1.3260 H   0  0  0  0  0
    8.0936    0.1806   -0.1390 H   0  0  0  0  0
    5.3551    2.7844    1.9664 H   0  0  0  0  0
    4.7462    0.9446    3.4456 H   0  0  0  0  0
    6.6099    2.5616   -2.1812 H   0  0  0  0  0
    7.9721    1.5650   -1.6792 H   0  0  0  0  0
   13.3313    4.6426    1.0797 H   0  0  0  0  0
   13.5459    4.9433   -0.6504 H   0  0  0  0  0
   14.3461    2.5656    2.1078 H   0  0  0  0  0
   17.1737    0.1358   -1.1441 H   0  0  0  0  0
   17.0926    0.6923   -3.5760 H   0  0  0  0  0
   15.6095    2.4881   -4.3990 H   0  0  0  0  0
   14.1654    3.7693   -2.8294 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 27  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 26 27  2  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
SMR000001597

>  <PubChem CID>
649098

>  <Formula>
C19H16N4O3S

>  <Molecular Weight>
380.422000

>  <IUPAC Name>
2-[[5-(benzimidazol-1-ylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)CN3C=NC4=CC=CC=C43

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(O2)CN3C=NC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C19H16N4O3S/c1-25-14-8-6-13(7-9-14)17(24)11-27-19-22-21-18(26-19)10-23-12-20-15-4-2-3-5-16(15)23/h2-9,12H,10-11H2,1H3

>  <InChI Key>
CLSFRRNGXVOEMO-UHFFFAOYSA-N

