
 CHEMBL246943

 56 58  0  0  0  0  0  0  0  0999 V2000
    2.0913    5.1645   -1.0587 C   0  0  0  0  0
    2.1464    4.1824    0.1192 C   0  0  0  0  0
    0.8827    3.3431    0.2863 C   0  0  0  0  0
    0.4476    2.8962    1.4848 C   0  0  0  0  0
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    0.1019    3.0245   -0.9756 C   0  0  0  0  0
    1.3374    3.1515    2.9532 Cl  0  0  0  0  0
    3.2487    3.2658   -0.0393 O   0  0  0  0  0
    4.4596    3.7731    0.3205 C   0  0  0  0  0
    4.6498    4.9457    0.6149 O   0  0  0  0  0
    5.4008    2.7772    0.3112 N   0  0  0  0  0
    6.7427    2.9642    0.6248 C   0  0  0  0  0
    7.3573    4.1520    0.9461 C   0  0  0  0  0
    8.6628    3.9423    1.2153 O   0  0  0  0  0
    8.9498    2.6065    1.0728 N   0  0  0  0  0
    7.8046    2.0018    0.7042 C   0  0  0  0  0
    7.8090    0.5598    0.4455 C   0  0  0  0  0
    7.0294   -0.0122   -0.5671 C   0  0  0  0  0
    7.1224   -1.3809   -0.8501 C   0  0  0  0  0
    8.0153   -2.1976   -0.1441 C   0  0  0  0  0
    8.7723   -1.6344    0.8900 C   0  0  0  0  0
    8.6708   -0.2719    1.1786 C   0  0  0  0  0
    8.1957   -3.6490   -0.5092 C   0  0  0  0  0
    7.1256   -4.7415    0.4694 S   0  0  0  0  0
    7.6299   -6.3664   -0.2070 C   0  0  0  0  0
    9.1019   -6.7200   -0.0576 C   0  0  0  0  0
    9.5137   -6.8161    1.3802 C   0  0  0  0  0
    9.2937   -7.7546    2.1283 O   0  0  0  0  0
   10.1629   -5.7200    1.8139 O   0  0  0  0  0
    2.9869    5.7932   -1.0902 H   0  0  0  0  0
    1.2236    5.8278   -0.9808 H   0  0  0  0  0
    2.0592    4.6430   -2.0210 H   0  0  0  0  0
    2.2903    4.7837    1.0257 H   0  0  0  0  0
   -0.5759    1.0717    1.8751 H   0  0  0  0  0
   -1.3611    2.4894    2.5742 H   0  0  0  0  0
   -2.5728    1.4706    0.5949 H   0  0  0  0  0
   -2.2527    3.1995    0.4707 H   0  0  0  0  0
   -1.6944    2.0369   -1.6574 H   0  0  0  0  0
   -0.5749    0.9790   -0.8028 H   0  0  0  0  0
   -0.3538    3.9528   -1.3431 H   0  0  0  0  0
    0.7833    2.6635   -1.7548 H   0  0  0  0  0
    5.0616    1.8433    0.1324 H   0  0  0  0  0
    7.0320    5.1782    1.0341 H   0  0  0  0  0
    6.3787    0.5970   -1.1871 H   0  0  0  0  0
    6.5159   -1.8007   -1.6500 H   0  0  0  0  0
    9.4666   -2.2474    1.4621 H   0  0  0  0  0
    9.2958    0.1431    1.9685 H   0  0  0  0  0
    9.2459   -3.9125   -0.3502 H   0  0  0  0  0
    7.9844   -3.7944   -1.5742 H   0  0  0  0  0
    7.3504   -6.3909   -1.2657 H   0  0  0  0  0
    7.0182   -7.1204    0.3008 H   0  0  0  0  0
    9.7579   -6.0257   -0.5917 H   0  0  0  0  0
    9.2929   -7.7002   -0.5116 H   0  0  0  0  0
   10.3085   -5.8890    2.7687 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  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 44  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 45  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
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 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL246943

>  <PubChem CID>
11305821

>  <Formula>
C22H25ClN2O5S

>  <Molecular Weight>
464.961000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=C(CCCC1)Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC(C1=C(CCCC1)Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H25ClN2O5S/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)13-31-11-10-20(26)27/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,24,28)(H,26,27)

>  <InChI Key>
RXDYETAEWGWCSO-UHFFFAOYSA-N

