
 CHEMBL246942

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.5924    5.9678   -1.3670 C   0  0  0  0  0
    2.3457    4.9180   -0.2739 C   0  0  0  0  0
    1.0114    4.1941   -0.4125 C   0  0  0  0  0
    0.3971    4.0311   -1.6712 C   0  0  0  0  0
   -0.8266    3.3696   -1.8057 C   0  0  0  0  0
   -1.4585    2.8394   -0.6876 C   0  0  0  0  0
   -0.8593    2.9607    0.5639 C   0  0  0  0  0
    0.3666    3.6244    0.7021 C   0  0  0  0  0
    1.0458    3.6916    2.2917 Cl  0  0  0  0  0
    3.3558    3.8886   -0.2961 O   0  0  0  0  0
    4.6004    4.2512    0.1031 C   0  0  0  0  0
    4.9285    5.3892    0.4031 O   0  0  0  0  0
    5.3990    3.1423    0.1101 N   0  0  0  0  0
    6.7701    3.1428    0.3171 C   0  0  0  0  0
    7.5864    4.2395    0.4616 C   0  0  0  0  0
    8.8641    3.8426    0.6465 O   0  0  0  0  0
    8.9253    2.4675    0.6331 N   0  0  0  0  0
    7.6701    2.0300    0.4266 C   0  0  0  0  0
    7.3958    0.5922    0.3749 C   0  0  0  0  0
    8.1160   -0.2852    1.1975 C   0  0  0  0  0
    7.8722   -1.6619    1.1662 C   0  0  0  0  0
    6.9068   -2.2016    0.3050 C   0  0  0  0  0
    6.1802   -1.3223   -0.5081 C   0  0  0  0  0
    6.4357    0.0553   -0.4885 C   0  0  0  0  0
    6.6697   -3.7001    0.3225 C   0  0  0  0  0
    6.1541   -4.2913   -0.9926 C   0  0  0  0  0
    5.9510   -6.1105   -0.9719 S   0  0  0  0  0
    7.6562   -6.6869   -0.6878 C   0  0  0  0  0
    8.6266   -6.3288   -1.7888 C   0  0  0  0  0
    8.5949   -5.3832   -2.5572 O   0  0  0  0  0
    9.6810   -7.1744   -1.8210 O   0  0  0  0  0
    3.4621    6.5885   -1.1307 H   0  0  0  0  0
    1.7356    6.6418   -1.4735 H   0  0  0  0  0
    2.8090    5.5025   -2.3344 H   0  0  0  0  0
    2.3704    5.4407    0.6902 H   0  0  0  0  0
    0.8615    4.4158   -2.5762 H   0  0  0  0  0
   -1.2826    3.2681   -2.7881 H   0  0  0  0  0
   -2.4106    2.3252   -0.7906 H   0  0  0  0  0
   -1.3521    2.5311    1.4329 H   0  0  0  0  0
    4.9199    2.2628   -0.0161 H   0  0  0  0  0
    7.4312    5.3084    0.4573 H   0  0  0  0  0
    8.8807    0.0974    1.8723 H   0  0  0  0  0
    8.4534   -2.3099    1.8199 H   0  0  0  0  0
    5.4119   -1.6874   -1.1848 H   0  0  0  0  0
    5.8895    0.6868   -1.1833 H   0  0  0  0  0
    5.9629   -3.9189    1.1328 H   0  0  0  0  0
    7.6216   -4.1776    0.5802 H   0  0  0  0  0
    6.7777   -3.9907   -1.8381 H   0  0  0  0  0
    5.1525   -3.8986   -1.1993 H   0  0  0  0  0
    7.5968   -7.7793   -0.6348 H   0  0  0  0  0
    8.0361   -6.3259    0.2705 H   0  0  0  0  0
   10.2382   -6.8276   -2.5504 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 10  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246942

>  <PubChem CID>
11236547

>  <Formula>
C22H21ClN2O5S

>  <Molecular Weight>
460.929000

>  <IUPAC Name>
2-[2-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,2-oxazol-3-yl]phenyl]ethylsulfanyl]acetic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CCSCC(=O)O

>  <Isomeric SMILES>
CC(C1=CC=CC=C1Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CCSCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)10-11-31-13-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)

>  <InChI Key>
CPRHYQZJJSPUOG-UHFFFAOYSA-N

