
 CHEMBL247959

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.2236    4.2577   -3.2568 C   0  0  0  0  0
    2.8116    4.1147   -1.7898 C   0  0  0  0  0
    1.4200    3.5542   -1.6788 C   0  0  0  0  0
    0.2578    4.1893   -1.8782 C   0  0  0  0  0
   -0.9348    3.3247   -1.6561 C   0  0  0  0  0
   -0.3128    1.9313   -1.6037 C   0  0  0  0  0
    1.1620    2.1374   -1.2562 C   0  0  0  0  0
    0.0468    5.8149   -2.3322 Cl  0  0  0  0  0
    3.7204    3.2078   -1.1289 O   0  0  0  0  0
    4.9216    3.7344   -0.7704 C   0  0  0  0  0
    5.2255    4.9084   -0.9088 O   0  0  0  0  0
    5.7140    2.7308   -0.2790 N   0  0  0  0  0
    7.0401    2.8828    0.1029 C   0  0  0  0  0
    7.7537    4.0563    0.1554 C   0  0  0  0  0
    9.0059    3.8164    0.5980 O   0  0  0  0  0
    9.1559    2.4724    0.8438 N   0  0  0  0  0
    7.9806    1.8899    0.5417 C   0  0  0  0  0
    7.8333    0.4388    0.6978 C   0  0  0  0  0
    8.5490   -0.2230    1.7084 C   0  0  0  0  0
    8.4451   -1.6056    1.8798 C   0  0  0  0  0
    7.6111   -2.3629    1.0501 C   0  0  0  0  0
    6.9049   -1.7094    0.0304 C   0  0  0  0  0
    7.0253   -0.3251   -0.1530 C   0  0  0  0  0
    7.4723   -3.8493    1.2609 C   0  0  0  0  0
    5.9268   -4.3124    2.1084 S   0  0  0  0  0
    6.2287   -3.5447    3.7372 C   0  0  0  0  0
    5.0986   -3.8914    4.6969 C   0  0  0  0  0
    5.3006   -3.1893    6.0096 C   0  0  0  0  0
    6.2239   -2.4577    6.3234 O   0  0  0  0  0
    4.3053   -3.4499    6.8795 O   0  0  0  0  0
    4.2436    4.6462   -3.3435 H   0  0  0  0  0
    2.5625    4.9385   -3.8020 H   0  0  0  0  0
    3.2165    3.2866   -3.7648 H   0  0  0  0  0
    2.8377    5.0894   -1.2867 H   0  0  0  0  0
   -1.4241    3.5787   -0.7100 H   0  0  0  0  0
   -1.6665    3.3935   -2.4672 H   0  0  0  0  0
   -0.3947    1.4518   -2.5881 H   0  0  0  0  0
   -0.8195    1.2800   -0.8842 H   0  0  0  0  0
    1.7879    1.4176   -1.7920 H   0  0  0  0  0
    1.3313    2.0277   -0.1791 H   0  0  0  0  0
    5.2896    1.8172   -0.2254 H   0  0  0  0  0
    7.5326    5.0914   -0.0598 H   0  0  0  0  0
    9.2035    0.3372    2.3752 H   0  0  0  0  0
    9.0173   -2.0809    2.6743 H   0  0  0  0  0
    6.2604   -2.2807   -0.6361 H   0  0  0  0  0
    6.5013    0.1287   -0.9889 H   0  0  0  0  0
    8.3239   -4.2489    1.8233 H   0  0  0  0  0
    7.4895   -4.3522    0.2871 H   0  0  0  0  0
    6.2916   -2.4589    3.6176 H   0  0  0  0  0
    7.1848   -3.9054    4.1326 H   0  0  0  0  0
    5.0724   -4.9703    4.8866 H   0  0  0  0  0
    4.1344   -3.5680    4.2883 H   0  0  0  0  0
    4.5419   -2.9391    7.6822 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  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 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL247959

>  <PubChem CID>
11316893

>  <Formula>
C21H23ClN2O5S

>  <Molecular Weight>
450.934000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=C(CCC1)Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <Isomeric SMILES>
CC(C1=C(CCC1)Cl)OC(=O)NC2=CON=C2C3=CC=C(C=C3)CSCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H23ClN2O5S/c1-13(16-3-2-4-17(16)22)29-21(27)23-18-11-28-24-20(18)15-7-5-14(6-8-15)12-30-10-9-19(25)26/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,23,27)(H,25,26)

>  <InChI Key>
RXTLJHATTIUSHW-UHFFFAOYSA-N

