
 CHEMBL421365

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.5705   -2.1643    4.3800 C   0  0  0  0  0
    4.5855   -1.0833    4.1202 C   0  0  0  0  0
    5.5487   -0.8682    5.1276 C   0  0  0  0  0
    6.5509    0.0884    4.9856 C   0  0  0  0  0
    6.6055    0.8581    3.8342 C   0  0  0  0  0
    5.6451    0.6818    2.8385 C   0  0  0  0  0
    4.6087   -0.2733    2.9616 C   0  0  0  0  0
    3.6299   -0.3556    1.7821 C   0  0  0  0  0
    4.2217   -1.2726    0.6799 C   0  0  0  0  0
    3.4589   -1.1918   -0.6505 C   0  0  0  0  0
    4.0574   -2.0489   -1.7331 C   0  0  0  0  0
    3.4345   -2.6923   -2.5622 O   0  0  0  0  0
    5.3981   -1.9727   -1.8064 O   0  0  0  0  0
    2.2007   -0.7584    2.1408 C   0  0  0  0  0
    1.7269   -1.8387    1.7802 O   0  0  0  0  0
    1.3225    0.1487    2.9456 C   0  0  0  0  0
    0.0059   -0.2869    3.1718 C   0  0  0  0  0
   -0.8518    0.4249    4.0079 C   0  0  0  0  0
   -0.4117    1.6219    4.5702 C   0  0  0  0  0
    0.8842    2.0830    4.3274 C   0  0  0  0  0
    1.7555    1.3457    3.5207 C   0  0  0  0  0
   -2.1191    0.0375    4.3506 O   0  0  0  0  0
   -2.4514   -1.3305    4.0800 C   0  0  0  0  0
   -3.6323   -1.7738    4.8918 C   0  0  0  0  0
   -4.7790   -2.3512    4.3781 C   0  0  0  0  0
   -5.9010   -2.7896    5.5925 S   0  0  0  0  0
   -4.8715   -2.2133    6.8280 C   0  0  0  0  0
   -3.7002   -1.6960    6.3230 C   0  0  0  0  0
    3.9019   -2.8370    5.1794 H   0  0  0  0  0
    3.4264   -2.7906    3.4966 H   0  0  0  0  0
    2.6215   -1.7273    4.7032 H   0  0  0  0  0
    5.5292   -1.4652    6.0384 H   0  0  0  0  0
    7.2915    0.2210    5.7698 H   0  0  0  0  0
    7.3957    1.5932    3.7072 H   0  0  0  0  0
    5.7179    1.2979    1.9430 H   0  0  0  0  0
    3.5415    0.6495    1.3438 H   0  0  0  0  0
    4.2538   -2.3149    1.0232 H   0  0  0  0  0
    5.2660   -0.9848    0.5000 H   0  0  0  0  0
    3.4264   -0.1609   -1.0178 H   0  0  0  0  0
    2.4265   -1.5314   -0.5225 H   0  0  0  0  0
    5.6234   -2.5386   -2.5747 H   0  0  0  0  0
   -0.3229   -1.2052    2.6931 H   0  0  0  0  0
   -1.0757    2.1900    5.2179 H   0  0  0  0  0
    1.2220    3.0085    4.7886 H   0  0  0  0  0
    2.7648    1.7197    3.3829 H   0  0  0  0  0
   -1.6197   -1.9965    4.3469 H   0  0  0  0  0
   -2.6690   -1.4364    3.0098 H   0  0  0  0  0
   -5.0129   -2.5492    3.3406 H   0  0  0  0  0
   -5.1713   -2.2822    7.8644 H   0  0  0  0  0
   -2.9162   -1.2821    6.9468 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL421365

>  <PubChem CID>
15304942

>  <Formula>
C23H22O4S

>  <Molecular Weight>
394.485000

>  <IUPAC Name>
4-(2-methylphenyl)-5-oxo-5-[3-(thiophen-3-ylmethoxy)phenyl]pentanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)C(=O)C2=CC(=CC=C2)OCC3=CSC=C3

>  <Isomeric SMILES>
CC1=CC=CC=C1C(CCC(=O)O)C(=O)C2=CC(=CC=C2)OCC3=CSC=C3

>  <InChI Std. ID>
InChI=1S/C23H22O4S/c1-16-5-2-3-8-20(16)21(9-10-22(24)25)23(26)18-6-4-7-19(13-18)27-14-17-11-12-28-15-17/h2-8,11-13,15,21H,9-10,14H2,1H3,(H,24,25)

>  <InChI Key>
DHSRZCIYOWGXNT-UHFFFAOYSA-N

