
 CHEMBL1929550

 62 63  0  0  0  0  0  0  0  0999 V2000
    0.9503   -3.9267    5.8323 C   0  0  0  0  0
    1.1873   -2.9544    4.8249 O   0  0  0  0  0
    1.7923   -1.7817    5.3612 C   0  0  0  0  0
    2.0080   -0.7975    4.2424 C   0  0  0  0  0
    1.0003    0.1101    3.8919 C   0  0  0  0  0
    1.1956    1.0157    2.8496 C   0  0  0  0  0
    2.3960    1.0179    2.1404 C   0  0  0  0  0
    3.4096    0.1052    2.4591 C   0  0  0  0  0
    3.2043   -0.8017    3.5097 C   0  0  0  0  0
    4.6906    0.0706    1.6608 C   0  0  0  0  0
    4.7427   -1.0494    0.6018 C   0  0  0  0  0
    3.7881   -0.8236   -0.5440 C   0  0  0  0  0
    4.0698   -0.8116   -1.8611 C   0  0  0  0  0
    3.0641   -0.5853   -2.9556 C   0  0  0  0  0
    1.9607   -1.6388   -2.9957 C   0  0  0  0  0
    0.7808   -0.9002   -3.6050 C   0  0  0  0  0
    1.0153    0.5326   -3.1883 C   0  0  0  0  0
   -0.1634    1.7014   -3.2965 S   0  0  0  0  0
    2.3469    0.6697   -2.7789 N   0  0  0  0  0
    3.0584    1.9511   -2.6865 C   0  0  0  0  0
    3.5523    2.4334   -4.0530 C   0  0  0  0  0
    4.2708    3.7795   -3.9520 C   0  0  0  0  0
    4.7116    4.2699   -5.3329 C   0  0  0  0  0
    5.4723    5.5929   -5.2457 C   0  0  0  0  0
    5.8877    6.0814   -6.6283 C   0  0  0  0  0
    6.6639    7.3617   -6.5258 C   0  0  0  0  0
    6.2000    8.4886   -6.5134 O   0  0  0  0  0
    7.9887    7.1589   -6.4014 O   0  0  0  0  0
    6.0803   -1.1496    0.1089 O   0  0  0  0  0
    0.4803   -4.7975    5.3674 H   0  0  0  0  0
    0.2738   -3.5314    6.5963 H   0  0  0  0  0
    1.8930   -4.2417    6.2901 H   0  0  0  0  0
    2.7503   -2.0341    5.8319 H   0  0  0  0  0
    1.1455   -1.3411    6.1297 H   0  0  0  0  0
    0.0528    0.1083    4.4258 H   0  0  0  0  0
    0.4064    1.7139    2.5827 H   0  0  0  0  0
    2.5252    1.7245    1.3233 H   0  0  0  0  0
    3.9787   -1.5260    3.7569 H   0  0  0  0  0
    5.5335   -0.0473    2.3557 H   0  0  0  0  0
    4.8642    1.0456    1.1851 H   0  0  0  0  0
    4.5025   -2.0130    1.0655 H   0  0  0  0  0
    2.7507   -0.6740   -0.2442 H   0  0  0  0  0
    5.0880   -0.9971   -2.1951 H   0  0  0  0  0
    3.5710   -0.5424   -3.9274 H   0  0  0  0  0
    1.6833   -1.9873   -1.9932 H   0  0  0  0  0
    2.2465   -2.5195   -3.5798 H   0  0  0  0  0
    0.7994   -0.9614   -4.6991 H   0  0  0  0  0
   -0.1735   -1.2894   -3.2384 H   0  0  0  0  0
    3.8962    1.8450   -1.9899 H   0  0  0  0  0
    2.3826    2.6969   -2.2547 H   0  0  0  0  0
    2.7072    2.5196   -4.7462 H   0  0  0  0  0
    4.2336    1.6900   -4.4840 H   0  0  0  0  0
    5.1449    3.6801   -3.2974 H   0  0  0  0  0
    3.6051    4.5216   -3.4950 H   0  0  0  0  0
    3.8305    4.3951   -5.9743 H   0  0  0  0  0
    5.3494    3.5128   -5.8053 H   0  0  0  0  0
    6.3605    5.4681   -4.6139 H   0  0  0  0  0
    4.8468    6.3520   -4.7595 H   0  0  0  0  0
    5.0124    6.2653   -7.2620 H   0  0  0  0  0
    6.4980    5.3341   -7.1487 H   0  0  0  0  0
    8.3612    8.0627   -6.3290 H   0  0  0  0  0
    6.3048   -0.2839   -0.2712 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
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 29  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  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 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  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929550

>  <PubChem CID>
57394140

>  <Formula>
C23H33NO4S

>  <Molecular Weight>
419.580000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC1=CC=CC(=C1)CC(C=CC2CCC(=S)N2CCCCCCC(=O)O)O

>  <Isomeric SMILES>
COCC1=CC=CC(=C1)C[C@@H](/C=C/[C@H]2CCC(=S)N2CCCCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C23H33NO4S/c1-28-17-19-8-6-7-18(15-19)16-21(25)12-10-20-11-13-22(29)24(20)14-5-3-2-4-9-23(26)27/h6-8,10,12,15,20-21,25H,2-5,9,11,13-14,16-17H2,1H3,(H,26,27)/b12-10+/t20-,21+/m0/s1

>  <InChI Key>
AKRBADWPYNKQNE-RWDVLYHFSA-N

