
 CHEMBL245295

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.2323    5.7676   -0.6092 C   0  0  0  0  0
    2.4004    4.7102    0.4933 C   0  0  0  0  0
    1.1170    3.9349    0.8212 C   0  0  0  0  0
   -0.1325    4.5843    0.6926 C   0  0  0  0  0
   -1.3367    3.9478    1.0095 C   0  0  0  0  0
   -1.3306    2.6412    1.4743 C   0  0  0  0  0
   -0.1170    1.9835    1.6440 C   0  0  0  0  0
    1.0964    2.6227    1.3424 C   0  0  0  0  0
    2.5187    1.7010    1.7046 Cl  0  0  0  0  0
    3.4379    3.8076    0.0647 O   0  0  0  0  0
    4.7086    4.1993    0.3447 C   0  0  0  0  0
    5.0189    5.3332    0.6816 O   0  0  0  0  0
    5.5352    3.1158    0.2392 N   0  0  0  0  0
    6.9028    3.1313    0.4707 C   0  0  0  0  0
    7.6858    4.2356    0.7066 C   0  0  0  0  0
    8.9654    3.8588    0.9119 O   0  0  0  0  0
    9.0620    2.4906    0.8174 N   0  0  0  0  0
    7.8261    2.0333    0.5438 C   0  0  0  0  0
    7.5987    0.5898    0.4125 C   0  0  0  0  0
    8.3861   -0.3066    1.1543 C   0  0  0  0  0
    8.1953   -1.6878    1.0575 C   0  0  0  0  0
    7.2002   -2.2066    0.2235 C   0  0  0  0  0
    6.4281   -1.3181   -0.5386 C   0  0  0  0  0
    6.6315    0.0649   -0.4521 C   0  0  0  0  0
    6.9768   -3.6942    0.1337 C   0  0  0  0  0
    7.8384   -4.4243   -1.2941 S   0  0  0  0  0
    7.3923   -6.1805   -1.0591 C   0  0  0  0  0
    5.9227   -6.4288   -1.3413 C   0  0  0  0  0
    5.5420   -8.1525   -1.1100 S   0  0  0  0  0
    6.1392   -8.9350   -2.1663 O   0  0  0  0  0
    5.6784   -8.4929    0.2860 O   0  0  0  0  0
    3.9541   -8.0673   -1.3864 O   0  0  0  0  0
    3.1949    6.1899   -0.9148 H   0  0  0  0  0
    1.6055    6.6027   -0.2812 H   0  0  0  0  0
    1.7861    5.3291   -1.5093 H   0  0  0  0  0
    2.7016    5.2039    1.4272 H   0  0  0  0  0
   -0.1986    5.6156    0.3532 H   0  0  0  0  0
   -2.2780    4.4817    0.8986 H   0  0  0  0  0
   -2.2636    2.1423    1.7222 H   0  0  0  0  0
   -0.1187    0.9668    2.0311 H   0  0  0  0  0
    5.0665    2.2318    0.1038 H   0  0  0  0  0
    7.5025    5.2981    0.7676 H   0  0  0  0  0
    9.1673    0.0659    1.8159 H   0  0  0  0  0
    8.8342   -2.3513    1.6365 H   0  0  0  0  0
    5.6710   -1.7005   -1.2206 H   0  0  0  0  0
    6.0432    0.7101   -1.0976 H   0  0  0  0  0
    5.9011   -3.8789    0.0541 H   0  0  0  0  0
    7.3226   -4.1823    1.0517 H   0  0  0  0  0
    7.6691   -6.4873   -0.0447 H   0  0  0  0  0
    8.0104   -6.7692   -1.7461 H   0  0  0  0  0
    5.6599   -6.1704   -2.3707 H   0  0  0  0  0
    5.2767   -5.8804   -0.6489 H   0  0  0  0  0
    3.4904   -8.4697   -0.6198 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  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 41  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 42  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 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245295

>  <PubChem CID>
11340921

>  <Formula>
C21H21ClN2O6S2

>  <Molecular Weight>
496.977000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O6S2/c1-14(17-4-2-3-5-18(17)22)30-21(25)23-19-12-29-24-20(19)16-8-6-15(7-9-16)13-31-10-11-32(26,27)28/h2-9,12,14H,10-11,13H2,1H3,(H,23,25)(H,26,27,28)

>  <InChI Key>
BBAUSNASLABTDO-UHFFFAOYSA-N

