
 CHEMBL94071

 50 52  0  0  0  0  0  0  0  0999 V2000
    4.9402   -1.0026   -2.1779 C   0  0  0  0  0
    4.5449    0.0796   -1.2101 C   0  0  0  0  0
    5.2572    1.2923   -1.2447 C   0  0  0  0  0
    4.9288    2.3448   -0.3923 C   0  0  0  0  0
    3.8704    2.2093    0.4959 C   0  0  0  0  0
    3.1508    1.0158    0.5415 C   0  0  0  0  0
    3.4849   -0.0759   -0.2864 C   0  0  0  0  0
    2.6950   -1.3780   -0.1523 C   0  0  0  0  0
    2.7686   -1.9177    1.2936 C   0  0  0  0  0
    2.1249   -3.2925    1.4634 C   0  0  0  0  0
    2.3969   -3.8366    2.8363 C   0  0  0  0  0
    2.2404   -3.2520    3.8939 O   0  0  0  0  0
    2.8341   -5.1089    2.8107 O   0  0  0  0  0
    1.3385   -1.0947   -0.5409 O   0  0  0  0  0
    0.5915   -2.0982   -1.1015 C   0  0  0  0  0
   -0.7811   -2.1226   -0.8063 C   0  0  0  0  0
   -1.5840   -3.1558   -1.3097 C   0  0  0  0  0
   -1.0210   -4.1658   -2.0917 C   0  0  0  0  0
    0.3389   -4.1407   -2.3927 C   0  0  0  0  0
    1.1270   -3.0768   -1.9470 C   0  0  0  0  0
    0.8036   -5.1952   -3.1326 O   0  0  0  0  0
    2.1891   -5.5137   -2.9384 C   0  0  0  0  0
    2.5050   -6.9255   -3.3414 C   0  0  0  0  0
    3.7370   -7.3438   -3.8130 C   0  0  0  0  0
    3.7896   -9.0203   -4.1449 S   0  0  0  0  0
    2.1650   -9.2207   -3.6582 C   0  0  0  0  0
    1.5978   -8.0337   -3.2516 C   0  0  0  0  0
   -1.3814   -1.1271    0.0355 C   0  0  0  0  0
   -1.9015   -0.3503    0.7250 N   0  0  0  0  0
    5.7812   -0.6937   -2.8084 H   0  0  0  0  0
    4.1033   -1.2371   -2.8437 H   0  0  0  0  0
    5.2519   -1.9037   -1.6411 H   0  0  0  0  0
    6.0797    1.4280   -1.9445 H   0  0  0  0  0
    5.4927    3.2730   -0.4300 H   0  0  0  0  0
    3.6003    3.0311    1.1539 H   0  0  0  0  0
    2.3152    0.9429    1.2360 H   0  0  0  0  0
    3.1575   -2.1259   -0.7958 H   0  0  0  0  0
    2.2790   -1.2264    1.9900 H   0  0  0  0  0
    3.8221   -1.9793    1.5994 H   0  0  0  0  0
    2.5235   -3.9877    0.7158 H   0  0  0  0  0
    1.0386   -3.2520    1.3462 H   0  0  0  0  0
    2.9505   -5.3369    3.7577 H   0  0  0  0  0
   -2.6478   -3.1910   -1.0798 H   0  0  0  0  0
   -1.6434   -4.9789   -2.4587 H   0  0  0  0  0
    2.1557   -3.0073   -2.2762 H   0  0  0  0  0
    2.4676   -5.4103   -1.8805 H   0  0  0  0  0
    2.7929   -4.8232   -3.5402 H   0  0  0  0  0
    4.6222   -6.7438   -3.9763 H   0  0  0  0  0
    1.7037  -10.1981   -3.6907 H   0  0  0  0  0
    0.5742   -7.9574   -2.9030 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>
CHEMBL94071

>  <PubChem CID>
9953204

>  <Formula>
C23H21NO4S

>  <Molecular Weight>
407.484000

>  <IUPAC Name>
(4R)-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=C1[C@@H](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)/t21-/m1/s1

>  <InChI Key>
ARDXPWJWTGZJGO-OAQYLSRUSA-N

