
 CHEMBL425243

 55 57  0  0  0  0  0  0  0  0999 V2000
   -1.2222   -0.5462    0.1692 C   0  0  0  0  0
   -1.5411    0.7881    0.8235 C   0  0  0  0  0
   -0.2496    1.5508    0.7019 C   0  0  0  0  0
   -0.1168    2.7431    0.9261 O   0  0  0  0  0
    0.7634    0.6468    0.3831 N   0  0  0  0  0
    0.2803   -0.7269    0.3858 C   0  0  0  0  0
    0.9268   -1.6029   -0.6978 C   0  0  0  0  0
    0.3028   -3.0042   -0.8065 C   0  0  0  0  0
    0.9539   -3.8983   -1.8767 C   0  0  0  0  0
    0.7704   -3.3400   -3.2999 C   0  0  0  0  0
    1.2627   -4.2834   -4.3765 C   0  0  0  0  0
    0.4295   -5.2863   -4.8904 C   0  0  0  0  0
    0.8962   -6.1491   -5.8860 C   0  0  0  0  0
    2.1975   -6.0162   -6.3665 C   0  0  0  0  0
    3.0378   -5.0278   -5.8608 C   0  0  0  0  0
    2.5711   -4.1635   -4.8692 C   0  0  0  0  0
    2.7704   -7.0787   -7.5925 Cl  0  0  0  0  0
    2.3395   -4.0304   -1.5578 O   0  0  0  0  0
    2.1619    1.0106    0.5770 C   0  0  0  0  0
    2.5470    1.0807    2.0569 C   0  0  0  0  0
    4.0183    1.4637    2.2300 C   0  0  0  0  0
    4.3894    1.6173    3.6790 C   0  0  0  0  0
    4.3841    0.6585    4.6718 C   0  0  0  0  0
    4.8060    1.1790    5.9297 C   0  0  0  0  0
    5.1377    2.5200    5.8643 C   0  0  0  0  0
    4.9173    3.1318    4.2804 S   0  0  0  0  0
    5.6156    3.3969    6.9071 C   0  0  0  0  0
    5.9255    4.5785    6.8400 O   0  0  0  0  0
    5.7127    2.7515    8.0932 O   0  0  0  0  0
   -1.8110   -1.3646    0.5947 H   0  0  0  0  0
   -1.4576   -0.4843   -0.9011 H   0  0  0  0  0
   -1.7789    0.6665    1.8847 H   0  0  0  0  0
   -2.3533    1.3077    0.3098 H   0  0  0  0  0
    0.4675   -1.1450    1.3826 H   0  0  0  0  0
    1.9975   -1.7041   -0.4873 H   0  0  0  0  0
    0.8492   -1.0846   -1.6609 H   0  0  0  0  0
   -0.7701   -2.9312   -1.0165 H   0  0  0  0  0
    0.4096   -3.4962    0.1688 H   0  0  0  0  0
    0.5049   -4.8967   -1.8056 H   0  0  0  0  0
    1.3090   -2.3918   -3.4137 H   0  0  0  0  0
   -0.2892   -3.1207   -3.4830 H   0  0  0  0  0
   -0.5905   -5.3980   -4.5286 H   0  0  0  0  0
    0.2404   -6.9186   -6.2849 H   0  0  0  0  0
    4.0524   -4.9212   -6.2355 H   0  0  0  0  0
    3.2343   -3.3902   -4.4843 H   0  0  0  0  0
    2.7028   -4.7156   -2.1481 H   0  0  0  0  0
    2.3099    1.9970    0.1210 H   0  0  0  0  0
    2.7973    0.3033    0.0365 H   0  0  0  0  0
    2.3487    0.1141    2.5360 H   0  0  0  0  0
    1.9134    1.8140    2.5721 H   0  0  0  0  0
    4.2224    2.3909    1.6798 H   0  0  0  0  0
    4.6560    0.6897    1.7849 H   0  0  0  0  0
    4.0866   -0.3704    4.5080 H   0  0  0  0  0
    4.8693    0.5965    6.8410 H   0  0  0  0  0
    6.0408    3.4536    8.6921 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 18  1  0  0  0
  9 10  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 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425243

>  <PubChem CID>
44409918

>  <Formula>
C22H26ClNO4S

>  <Molecular Weight>
435.963000

>  <IUPAC Name>
5-[3-[(2S)-2-[4-(4-chlorophenyl)-3-hydroxybutyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(=O)N(C1CCC(CC2=CC=C(C=C2)Cl)O)CCCC3=CC=C(S3)C(=O)O

>  <Isomeric SMILES>
C1CC(=O)N([C@H]1CCC(CC2=CC=C(C=C2)Cl)O)CCCC3=CC=C(S3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H26ClNO4S/c23-16-5-3-15(4-6-16)14-18(25)9-7-17-8-12-21(26)24(17)13-1-2-19-10-11-20(29-19)22(27)28/h3-6,10-11,17-18,25H,1-2,7-9,12-14H2,(H,27,28)/t17-,18?/m0/s1

>  <InChI Key>
MEGLXJYQFSBUAK-ZENAZSQFSA-N

