
 SMR000065140

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.3347   -0.7042    0.7978 C   0  0  0  0  0
    2.6947   -0.3504    0.1914 C   0  0  0  0  0
    2.5336   -0.0369   -1.3038 C   0  0  0  0  0
    1.4190    0.0594   -1.8147 O   0  0  0  0  0
    3.7405    0.0870   -1.9845 N   0  0  0  0  0
    3.9102    0.4336   -3.3456 C   0  0  0  0  0
    2.8603    0.8175   -4.1839 C   0  0  0  0  0
    3.1058    1.1809   -5.5094 C   0  0  0  0  0
    4.3995    1.1242   -6.0287 C   0  0  0  0  0
    5.4554    0.7491   -5.2037 C   0  0  0  0  0
    5.2127    0.4121   -3.8656 C   0  0  0  0  0
    4.7042    1.4421   -7.3270 O   0  0  0  0  0
    3.5261    1.5460   -8.1380 C   0  0  0  0  0
    2.4311    2.3076   -7.4102 C   0  0  0  0  0
    2.0201    1.5903   -6.2428 O   0  0  0  0  0
    3.3986    1.1303    1.0083 S   0  0  0  0  0
    3.5823    0.5437    2.6293 C   0  0  0  0  0
    3.9360   -0.6829    2.9520 N   0  0  0  0  0
    3.9615   -0.7338    4.3324 N   0  0  0  0  0
    3.6106    0.4643    4.7555 C   0  0  0  0  0
    3.3580    1.3299    3.7250 O   0  0  0  0  0
    3.5112    0.9992    6.1060 C   0  0  0  0  0
    4.1195    0.3243    7.1723 C   0  0  0  0  0
    4.0729    0.8509    8.4670 C   0  0  0  0  0
    3.4228    2.0596    8.7185 C   0  0  0  0  0
    2.7783    2.7191    7.6734 C   0  0  0  0  0
    2.8261    2.1936    6.3759 C   0  0  0  0  0
    3.4605    2.4829   10.0180 O   0  0  0  0  0
    3.2863    3.8817   10.2188 C   0  0  0  0  0
    1.4132   -1.0050    1.8465 H   0  0  0  0  0
    0.8840   -1.5448    0.2573 H   0  0  0  0  0
    0.6301    0.1340    0.7335 H   0  0  0  0  0
    3.3797   -1.1997    0.2917 H   0  0  0  0  0
    4.5871   -0.0766   -1.4535 H   0  0  0  0  0
    1.8350    0.8783   -3.8341 H   0  0  0  0  0
    6.4664    0.7154   -5.6004 H   0  0  0  0  0
    6.0571    0.1247   -3.2446 H   0  0  0  0  0
    3.8019    2.0711   -9.0575 H   0  0  0  0  0
    3.1981    0.5341   -8.4063 H   0  0  0  0  0
    1.5542    2.4243   -8.0543 H   0  0  0  0  0
    2.7672    3.3074   -7.1068 H   0  0  0  0  0
    4.6510   -0.6105    7.0010 H   0  0  0  0  0
    4.5633    0.3231    9.2816 H   0  0  0  0  0
    2.2239    3.6377    7.8361 H   0  0  0  0  0
    2.3170    2.7309    5.5776 H   0  0  0  0  0
    3.5184    4.1002   11.2656 H   0  0  0  0  0
    2.2485    4.1792   10.0396 H   0  0  0  0  0
    3.9759    4.4622    9.5959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
 28 29  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
SMR000065140

>  <PubChem CID>
2999430

>  <Formula>
C20H19N3O5S

>  <Molecular Weight>
413.448000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C(=O)NC1=CC2=C(C=C1)OCCO2)SC3=NN=C(O3)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC(C(=O)NC1=CC2=C(C=C1)OCCO2)SC3=NN=C(O3)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C20H19N3O5S/c1-12(18(24)21-14-5-8-16-17(11-14)27-10-9-26-16)29-20-23-22-19(28-20)13-3-6-15(25-2)7-4-13/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)

>  <InChI Key>
AAMADGJRGCNXBR-UHFFFAOYSA-N

