
 CHEMBL1929547

 64 65  0  0  0  0  0  0  0  0999 V2000
   15.3912    5.3413    2.8932 C   0  0  0  0  0
   14.0110    5.9767    2.8414 C   0  0  0  0  0
   12.9460    5.0500    3.4292 C   0  0  0  0  0
   11.5742    5.6753    3.3730 C   0  0  0  0  0
   10.7373    5.4564    2.2695 C   0  0  0  0  0
    9.4701    6.0534    2.1983 C   0  0  0  0  0
    9.0472    6.8806    3.2466 C   0  0  0  0  0
    9.8741    7.1044    4.3465 C   0  0  0  0  0
   11.1324    6.5071    4.4088 C   0  0  0  0  0
    8.5651    5.7844    1.0203 C   0  0  0  0  0
    7.8179    4.4376    1.0949 C   0  0  0  0  0
    6.7806    4.3992    2.1891 C   0  0  0  0  0
    5.4693    4.1149    2.0719 C   0  0  0  0  0
    4.4856    4.0977    3.2080 C   0  0  0  0  0
    4.7507    2.9819    4.2136 C   0  0  0  0  0
    4.1606    3.5201    5.5068 C   0  0  0  0  0
    4.3062    5.0166    5.3570 C   0  0  0  0  0
    4.1304    6.0659    6.6356 S   0  0  0  0  0
    4.5464    5.3119    4.0098 N   0  0  0  0  0
    4.3744    6.6395    3.4065 C   0  0  0  0  0
    2.9150    6.9244    3.0441 C   0  0  0  0  0
    2.7485    8.3218    2.4456 C   0  0  0  0  0
    1.2835    8.6053    2.1079 C   0  0  0  0  0
    1.1097    9.9887    1.4819 C   0  0  0  0  0
   -0.3532   10.2701    1.1618 C   0  0  0  0  0
   -0.5032   11.6236    0.5305 C   0  0  0  0  0
   -0.6522   12.6814    1.1170 O   0  0  0  0  0
   -0.4130   11.5848   -0.8120 O   0  0  0  0  0
    7.2024    4.1847   -0.1693 O   0  0  0  0  0
   16.1374    6.0215    2.4708 H   0  0  0  0  0
   15.4160    4.4103    2.3180 H   0  0  0  0  0
   15.6813    5.1169    3.9246 H   0  0  0  0  0
   13.7665    6.2204    1.8003 H   0  0  0  0  0
   14.0322    6.9252    3.3919 H   0  0  0  0  0
   13.1903    4.8036    4.4704 H   0  0  0  0  0
   12.9351    4.0951    2.8886 H   0  0  0  0  0
   11.0776    4.8158    1.4576 H   0  0  0  0  0
    8.0666    7.3505    3.2191 H   0  0  0  0  0
    9.5369    7.7448    5.1576 H   0  0  0  0  0
   11.7681    6.6955    5.2711 H   0  0  0  0  0
    9.1656    5.8158    0.1007 H   0  0  0  0  0
    7.8459    6.6070    0.9036 H   0  0  0  0  0
    8.5312    3.6238    1.2683 H   0  0  0  0  0
    7.1662    4.6146    3.1859 H   0  0  0  0  0
    5.0601    3.8543    1.0988 H   0  0  0  0  0
    3.4640    4.0134    2.8175 H   0  0  0  0  0
    5.8242    2.8052    4.3572 H   0  0  0  0  0
    4.2986    2.0313    3.9133 H   0  0  0  0  0
    3.0966    3.2709    5.5891 H   0  0  0  0  0
    4.6900    3.1365    6.3837 H   0  0  0  0  0
    5.0109    6.7136    2.5192 H   0  0  0  0  0
    4.7330    7.3957    4.1127 H   0  0  0  0  0
    2.2827    6.8275    3.9346 H   0  0  0  0  0
    2.5592    6.1766    2.3254 H   0  0  0  0  0
    3.3599    8.4077    1.5392 H   0  0  0  0  0
    3.1136    9.0736    3.1558 H   0  0  0  0  0
    0.6779    8.5360    3.0198 H   0  0  0  0  0
    0.9119    7.8409    1.4147 H   0  0  0  0  0
    1.7094   10.0587    0.5658 H   0  0  0  0  0
    1.4919   10.7576    2.1650 H   0  0  0  0  0
   -0.9681   10.2495    2.0689 H   0  0  0  0  0
   -0.7670    9.5122    0.4867 H   0  0  0  0  0
   -0.5067   12.5224   -1.0828 H   0  0  0  0  0
    6.6092    4.9332   -0.3489 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  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929547

>  <PubChem CID>
10319835

>  <Formula>
C24H35NO3S

>  <Molecular Weight>
417.608000

>  <IUPAC Name>
7-[(2R)-2-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]-5-sulfanylidenepyrrolidin-1-yl]heptanoic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CC(=CC=C1)CC(C=CC2CCC(=S)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
CCCC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H35NO3S/c1-2-8-19-9-7-10-20(17-19)18-22(26)14-12-21-13-15-23(29)25(21)16-6-4-3-5-11-24(27)28/h7,9-10,12,14,17,21-22,26H,2-6,8,11,13,15-16,18H2,1H3,(H,27,28)/b14-12+/t21-,22+/m0/s1

>  <InChI Key>
MVMGLBVDIRQELW-HNSSNFPDSA-N

