
 CHEMBL90320

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.2698    1.2136    1.3331 C   0  0  0  0  0
    3.4074    1.0117    0.3685 C   0  0  0  0  0
    4.3269    2.0686    0.2244 C   0  0  0  0  0
    5.4102    1.9749   -0.6471 C   0  0  0  0  0
    5.6017    0.8165   -1.3855 C   0  0  0  0  0
    4.7129   -0.2482   -1.2440 C   0  0  0  0  0
    3.6085   -0.1797   -0.3645 C   0  0  0  0  0
    2.6959   -1.4021   -0.2980 C   0  0  0  0  0
    2.6330   -2.0779    1.0845 C   0  0  0  0  0
    3.9848   -2.5924    1.5689 C   0  0  0  0  0
    3.8508   -3.2946    2.8900 C   0  0  0  0  0
    4.3822   -2.9706    3.9377 O   0  0  0  0  0
    3.0775   -4.3955    2.8239 O   0  0  0  0  0
    1.3862   -0.9843   -0.7134 O   0  0  0  0  0
    0.5176   -1.8718   -1.2906 C   0  0  0  0  0
   -0.7290   -1.3603   -1.6834 C   0  0  0  0  0
   -1.6738   -2.2050   -2.2836 C   0  0  0  0  0
   -1.3877   -3.5589   -2.4767 C   0  0  0  0  0
   -0.1649   -4.0813   -2.0616 C   0  0  0  0  0
    0.7887   -3.2298   -1.4954 C   0  0  0  0  0
    0.0194   -5.4234   -2.2756 O   0  0  0  0  0
    0.9342   -6.0658   -1.3786 C   0  0  0  0  0
    1.0316   -7.5380   -1.6457 C   0  0  0  0  0
    2.0217   -8.1271   -2.4122 C   0  0  0  0  0
    1.8973   -9.8304   -2.4640 S   0  0  0  0  0
    0.5046   -9.8099   -1.4750 C   0  0  0  0  0
    0.1426   -8.5301   -1.1163 C   0  0  0  0  0
   -1.0640    0.0213   -1.4745 C   0  0  0  0  0
   -1.3737    1.1279   -1.3087 N   0  0  0  0  0
    2.1215    2.2769    1.5521 H   0  0  0  0  0
    2.4857    0.7117    2.2804 H   0  0  0  0  0
    1.3230    0.8508    0.9272 H   0  0  0  0  0
    4.1934    2.9888    0.7906 H   0  0  0  0  0
    6.0971    2.8102   -0.7521 H   0  0  0  0  0
    6.4384    0.7415   -2.0748 H   0  0  0  0  0
    4.8889   -1.1406   -1.8422 H   0  0  0  0  0
    3.0946   -2.1218   -1.0226 H   0  0  0  0  0
    1.9268   -2.9162    1.0396 H   0  0  0  0  0
    2.1928   -1.4141    1.8344 H   0  0  0  0  0
    4.6910   -1.7661    1.7032 H   0  0  0  0  0
    4.4291   -3.2912    0.8515 H   0  0  0  0  0
    3.0914   -4.7436    3.7417 H   0  0  0  0  0
   -2.6403   -1.8143   -2.5982 H   0  0  0  0  0
   -2.1280   -4.2087   -2.9384 H   0  0  0  0  0
    1.7511   -3.6330   -1.2189 H   0  0  0  0  0
    0.6055   -5.9077   -0.3429 H   0  0  0  0  0
    1.9411   -5.6491   -1.4980 H   0  0  0  0  0
    2.8291   -7.6351   -2.9382 H   0  0  0  0  0
    0.0193  -10.7372   -1.2037 H   0  0  0  0  0
   -0.7151   -8.3137   -0.4904 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 29  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL90320

>  <PubChem CID>
22010244

>  <Formula>
C23H21NO4S

>  <Molecular Weight>
407.484000

>  <IUPAC Name>
4-[2-cyano-5-(thiophen-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <Isomeric SMILES>
CC1=CC=CC=C1C(CCC(=O)O)OC2=C(C=CC(=C2)OCC3=CSC=C3)C#N

>  <InChI Std. ID>
InChI=1S/C23H21NO4S/c1-16-4-2-3-5-20(16)21(8-9-23(25)26)28-22-12-19(7-6-18(22)13-24)27-14-17-10-11-29-15-17/h2-7,10-12,15,21H,8-9,14H2,1H3,(H,25,26)

>  <InChI Key>
ARDXPWJWTGZJGO-UHFFFAOYSA-N

