
 CHEMBL425950

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.3168    9.3806   -5.6679 C   0  0  0  0  0
    4.5117   10.1049   -5.0660 C   0  0  0  0  0
    5.2912    9.2140   -4.1332 C   0  0  0  0  0
    6.3530    8.4372   -4.6118 C   0  0  0  0  0
    7.0522    7.5848   -3.7539 C   0  0  0  0  0
    6.6945    7.4869   -2.4040 C   0  0  0  0  0
    5.6359    8.2687   -1.9247 C   0  0  0  0  0
    4.9397    9.1230   -2.7816 C   0  0  0  0  0
    7.4052    6.5278   -1.4823 C   0  0  0  0  0
    6.5986    5.2462   -1.2075 C   0  0  0  0  0
    6.5773    4.2877   -2.4076 C   0  0  0  0  0
    5.6187    3.1105   -2.1805 C   0  0  0  0  0
    5.5967    2.1416   -3.3681 C   0  0  0  0  0
    6.9245    1.4124   -3.5620 C   0  0  0  0  0
    6.5398    0.1507   -4.3201 C   0  0  0  0  0
    5.1229   -0.1033   -3.8744 C   0  0  0  0  0
    4.4820   -1.1131   -4.1183 O   0  0  0  0  0
    4.6576    1.0417   -3.2245 N   0  0  0  0  0
    3.2286    1.2355   -3.0166 C   0  0  0  0  0
    2.5224    1.7187   -4.2835 C   0  0  0  0  0
    1.0143    1.8354   -4.0667 C   0  0  0  0  0
    0.3030    2.1951   -5.3386 C   0  0  0  0  0
   -0.2485    1.3423   -6.2724 C   0  0  0  0  0
   -0.8576    2.0458   -7.3511 C   0  0  0  0  0
   -0.7510    3.4178   -7.2165 C   0  0  0  0  0
    0.0943    3.8339   -5.7857 S   0  0  0  0  0
   -1.2410    4.4644   -8.0813 C   0  0  0  0  0
   -1.0781    5.6737   -7.9963 O   0  0  0  0  0
   -1.9809    3.9620   -9.0980 O   0  0  0  0  0
    7.1735    4.5669   -0.0865 O   0  0  0  0  0
    2.7679   10.0484   -6.3393 H   0  0  0  0  0
    2.6255    9.0388   -4.8899 H   0  0  0  0  0
    3.6327    8.5042   -6.2441 H   0  0  0  0  0
    4.1715   10.9965   -4.5254 H   0  0  0  0  0
    5.1676   10.4671   -5.8669 H   0  0  0  0  0
    6.6378    8.4866   -5.6605 H   0  0  0  0  0
    7.8691    6.9886   -4.1535 H   0  0  0  0  0
    5.3396    8.2113   -0.8791 H   0  0  0  0  0
    4.1144    9.7126   -2.3885 H   0  0  0  0  0
    7.6142    7.0412   -0.5340 H   0  0  0  0  0
    8.3951    6.2716   -1.8823 H   0  0  0  0  0
    5.5722    5.5049   -0.9232 H   0  0  0  0  0
    7.5904    3.9053   -2.5788 H   0  0  0  0  0
    6.2642    4.8166   -3.3140 H   0  0  0  0  0
    4.6137    3.5164   -2.0162 H   0  0  0  0  0
    5.8871    2.5694   -1.2647 H   0  0  0  0  0
    5.3353    2.6767   -4.2901 H   0  0  0  0  0
    7.3621    1.1339   -2.5948 H   0  0  0  0  0
    7.6626    2.0099   -4.1055 H   0  0  0  0  0
    6.5428    0.3190   -5.4013 H   0  0  0  0  0
    7.1884   -0.6904   -4.0650 H   0  0  0  0  0
    3.0789    1.9335   -2.1878 H   0  0  0  0  0
    2.8031    0.2727   -2.7090 H   0  0  0  0  0
    2.7281    1.0252   -5.1091 H   0  0  0  0  0
    2.9320    2.6893   -4.5898 H   0  0  0  0  0
    0.8029    2.5782   -3.2873 H   0  0  0  0  0
    0.6183    0.8801   -3.6990 H   0  0  0  0  0
   -0.2202    0.2621   -6.1855 H   0  0  0  0  0
   -1.3528    1.5677   -8.1886 H   0  0  0  0  0
   -2.2577    4.7667   -9.5820 H   0  0  0  0  0
    8.1015    4.3660   -0.2975 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 30  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  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 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL425950

>  <PubChem CID>
44409693

>  <Formula>
C24H31NO4S

>  <Molecular Weight>
429.575000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CC(CCC2CCC(=O)N2CCCC3=CC=C(S3)C(=O)O)O

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CC(CC[C@H]2CCC(=O)N2CCCC3=CC=C(S3)C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H31NO4S/c1-2-17-5-7-18(8-6-17)16-20(26)11-9-19-10-14-23(27)25(19)15-3-4-21-12-13-22(30-21)24(28)29/h5-8,12-13,19-20,26H,2-4,9-11,14-16H2,1H3,(H,28,29)/t19-,20?/m0/s1

>  <InChI Key>
HGNFVFHSIKQWQB-XJDOXCRVSA-N

