
 CHEMBL1929530

 54 55  0  0  0  0  0  0  0  0999 V2000
   11.0503    2.3159    2.4787 C   0  0  0  0  0
    9.7244    2.9822    2.6989 C   0  0  0  0  0
    8.7994    3.0937    1.6520 C   0  0  0  0  0
    7.5778    3.7562    1.8409 C   0  0  0  0  0
    7.2926    4.3162    3.0931 C   0  0  0  0  0
    8.2107    4.2151    4.1368 C   0  0  0  0  0
    9.4236    3.5563    3.9394 C   0  0  0  0  0
    6.5708    3.8429    0.7189 C   0  0  0  0  0
    5.6352    2.6244    0.6292 C   0  0  0  0  0
    4.7135    2.5063    1.8202 C   0  0  0  0  0
    3.4286    2.9016    1.8758 C   0  0  0  0  0
    2.5155    2.8517    3.0665 C   0  0  0  0  0
    2.6897    1.7109    4.0582 C   0  0  0  0  0
    2.4016    2.2909    5.3365 O   0  0  0  0  0
    2.4901    3.6498    5.2204 C   0  0  0  0  0
    2.3315    4.4171    6.1554 O   0  0  0  0  0
    2.7146    4.0024    3.9059 N   0  0  0  0  0
    2.5249    5.3784    3.4524 C   0  0  0  0  0
    1.0475    5.7736    3.3631 C   0  0  0  0  0
    0.8662    7.4524    2.6794 S   0  0  0  0  0
   -0.9434    7.6013    2.8078 C   0  0  0  0  0
   -1.3972    8.9593    2.2815 C   0  0  0  0  0
   -2.9133    9.0933    2.3668 C   0  0  0  0  0
   -3.3519   10.4331    1.8538 C   0  0  0  0  0
   -3.4648   11.4546    2.5094 O   0  0  0  0  0
   -3.5913   10.4304    0.5297 O   0  0  0  0  0
    4.8635    2.7330   -0.5671 O   0  0  0  0  0
   10.9934    1.5829    1.6673 H   0  0  0  0  0
   11.3692    1.7801    3.3790 H   0  0  0  0  0
   11.8068    3.0646    2.2236 H   0  0  0  0  0
    9.0351    2.6656    0.6793 H   0  0  0  0  0
    6.3508    4.8342    3.2639 H   0  0  0  0  0
    7.9823    4.6552    5.1043 H   0  0  0  0  0
   10.1352    3.4963    4.7597 H   0  0  0  0  0
    7.1049    3.9603   -0.2339 H   0  0  0  0  0
    5.9824    4.7659    0.8147 H   0  0  0  0  0
    6.2240    1.7030    0.5458 H   0  0  0  0  0
    5.1969    2.1113    2.7121 H   0  0  0  0  0
    2.9879    3.3501    0.9854 H   0  0  0  0  0
    1.4725    2.8605    2.7262 H   0  0  0  0  0
    3.6976    1.2899    4.1054 H   0  0  0  0  0
    1.9860    0.8959    3.8616 H   0  0  0  0  0
    3.0321    5.4975    2.4891 H   0  0  0  0  0
    3.0322    6.0313    4.1739 H   0  0  0  0  0
    0.5865    5.7392    4.3557 H   0  0  0  0  0
    0.5074    5.0763    2.7148 H   0  0  0  0  0
   -1.2360    7.4858    3.8565 H   0  0  0  0  0
   -1.4055    6.7974    2.2255 H   0  0  0  0  0
   -1.0799    9.0898    1.2387 H   0  0  0  0  0
   -0.9293    9.7675    2.8588 H   0  0  0  0  0
   -3.2623    8.9956    3.4011 H   0  0  0  0  0
   -3.4164    8.3074    1.7914 H   0  0  0  0  0
   -3.8374   11.3584    0.3306 H   0  0  0  0  0
    4.3431    1.9148   -0.6348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1929530

>  <PubChem CID>
10023506

>  <Formula>
C20H27NO5S

>  <Molecular Weight>
393.498000

>  <IUPAC Name>
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-2-oxo-1,3-oxazolidin-3-yl]ethylsulfanyl]butanoic acid

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=CC=C1)CC(C=CC2COC(=O)N2CCSCCCC(=O)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C[C@@H](/C=C/[C@H]2COC(=O)N2CCSCCCC(=O)O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO5S/c1-15-4-2-5-16(12-15)13-18(22)8-7-17-14-26-20(25)21(17)9-11-27-10-3-6-19(23)24/h2,4-5,7-8,12,17-18,22H,3,6,9-11,13-14H2,1H3,(H,23,24)/b8-7+/t17-,18+/m0/s1

>  <InChI Key>
LXIKXYLAOXWTDX-KBSZCIAZSA-N

