
 MLS000590711

 51 53  0  0  0  0  0  0  0  0999 V2000
    6.1177    1.4859    0.7177 C   0  0  0  0  0
    5.9174    2.8766    0.2670 C   0  0  0  0  0
    4.8286    3.7180    0.1706 C   0  0  0  0  0
    5.3755    4.9357   -0.3501 C   0  0  0  0  0
    6.6888    4.7880   -0.5919 N   0  0  0  0  0
    7.0218    3.5145   -0.1927 O   0  0  0  0  0
    4.7173    6.2164   -0.6259 C   0  0  0  0  0
    3.7074    6.7166    0.2095 C   0  0  0  0  0
    3.0603    7.9172   -0.0966 C   0  0  0  0  0
    3.4352    8.6458   -1.2231 C   0  0  0  0  0
    4.4592    8.1780   -2.0432 C   0  0  0  0  0
    5.0952    6.9698   -1.7476 C   0  0  0  0  0
    3.4753    3.3728    0.5531 C   0  0  0  0  0
    3.2242    2.6842    1.5367 O   0  0  0  0  0
    2.5074    3.8834   -0.2888 N   0  0  0  0  0
    1.1590    3.8194    0.0673 N   0  0  0  0  0
    0.1703    3.9270   -0.8757 C   0  0  0  0  0
    0.4049    3.8434   -2.5319 S   0  0  0  0  0
   -1.1089    4.1148   -0.4099 N   0  0  0  0  0
   -1.5112    4.3223    0.8955 C   0  0  0  0  0
   -0.7475    4.4442    1.8471 O   0  0  0  0  0
   -2.9875    4.3887    1.0332 C   0  0  0  0  0
   -3.5473    4.5414    2.2438 C   0  0  0  0  0
   -4.9983    4.5108    2.4716 C   0  0  0  0  0
   -5.5561    5.3013    3.4832 C   0  0  0  0  0
   -6.9276    5.2399    3.7689 C   0  0  0  0  0
   -7.7560    4.3769    3.0525 C   0  0  0  0  0
   -7.2034    3.5842    2.0465 C   0  0  0  0  0
   -5.8369    3.6428    1.7621 C   0  0  0  0  0
   -9.0998    4.2066    3.2342 O   0  0  0  0  0
   -9.7017    4.9276    4.3011 C   0  0  0  0  0
    6.4544    1.4681    1.7583 H   0  0  0  0  0
    6.8746    0.9858    0.1042 H   0  0  0  0  0
    5.1941    0.9048    0.6417 H   0  0  0  0  0
    3.4103    6.1881    1.1130 H   0  0  0  0  0
    2.2688    8.2875    0.5510 H   0  0  0  0  0
    2.9382    9.5843   -1.4556 H   0  0  0  0  0
    4.7666    8.7531   -2.9130 H   0  0  0  0  0
    5.8928    6.6206   -2.4016 H   0  0  0  0  0
    2.7339    4.3922   -1.1396 H   0  0  0  0  0
    0.9337    3.9034    1.0648 H   0  0  0  0  0
   -1.8067    4.1184   -1.1407 H   0  0  0  0  0
   -3.5898    4.2754    0.1413 H   0  0  0  0  0
   -2.9267    4.6727    3.1287 H   0  0  0  0  0
   -4.9292    5.9749    4.0642 H   0  0  0  0  0
   -7.3123    5.8736    4.5612 H   0  0  0  0  0
   -7.8398    2.9007    1.4896 H   0  0  0  0  0
   -5.4423    2.9806    0.9964 H   0  0  0  0  0
  -10.7597    4.6502    4.3352 H   0  0  0  0  0
   -9.6448    6.0067    4.1264 H   0  0  0  0  0
   -9.2555    4.6572    5.2638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
 30 31  1  0  0  0
 31 49  1  0  0  0
 31 50  1  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
MLS000590711

>  <PubChem CID>
1875884

>  <Formula>
C22H20N4O4S

>  <Molecular Weight>
436.486000

>  <IUPAC Name>
(E)-3-(4-methoxyphenyl)-N-[[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]carbamothioyl]prop-2-enamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NNC(=S)NC(=O)C=CC3=CC=C(C=C3)OC

>  <Isomeric SMILES>
CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)NNC(=S)NC(=O)/C=C/C3=CC=C(C=C3)OC

>  <InChI Std. ID>
InChI=1S/C22H20N4O4S/c1-14-19(20(26-30-14)16-6-4-3-5-7-16)21(28)24-25-22(31)23-18(27)13-10-15-8-11-17(29-2)12-9-15/h3-13H,1-2H3,(H,24,28)(H2,23,25,27,31)/b13-10+

>  <InChI Key>
DCVHMNYYLOZYBF-JLHYYAGUSA-N

