
 CHEMBL289927

 52 55  0  0  0  0  0  0  0  0999 V2000
    9.3863   -1.0139   -1.6561 C   0  0  0  0  0
    9.2210    0.0600   -0.5913 C   0  0  0  0  0
    7.7744    0.1471   -0.1005 C   0  0  0  0  0
    7.5728    1.1689    1.0227 C   0  0  0  0  0
    7.8422    2.6113    0.5861 C   0  0  0  0  0
    7.5617    3.6020    1.7202 C   0  0  0  0  0
    7.8495    5.0147    1.3019 C   0  0  0  0  0
    6.9681    5.9550    0.8014 C   0  0  0  0  0
    7.6105    7.1924    0.5039 C   0  0  0  0  0
    8.9552    7.1490    0.8066 C   0  0  0  0  0
    9.4463    5.6372    1.3993 S   0  0  0  0  0
    9.8793    8.3066    0.5142 C   0  0  0  0  0
    9.3540    8.9871   -0.8169 C   0  0  0  0  0
    9.8614   10.4275   -0.9340 C   0  0  0  0  0
    9.3922   11.2688    0.2427 C   0  0  0  0  0
    9.8317   10.6683    1.5524 C   0  0  0  0  0
   10.0267   11.5302    2.6494 C   0  0  0  0  0
   10.4714   11.0192    3.8601 C   0  0  0  0  0
   10.7098    9.6595    3.9961 C   0  0  0  0  0
   10.5008    8.7914    2.9328 C   0  0  0  0  0
   10.0397    9.2758    1.6919 C   0  0  0  0  0
   11.1699    9.1630    5.1821 O   0  0  0  0  0
   10.7071   11.8199    4.9431 O   0  0  0  0  0
    7.9008    8.9128   -1.1454 N   0  0  0  0  0
    7.0196    8.4262   -0.0827 C   0  0  0  0  0
   10.4272   -1.0565   -1.9907 H   0  0  0  0  0
    8.7582   -0.8007   -2.5264 H   0  0  0  0  0
    9.1134   -1.9997   -1.2663 H   0  0  0  0  0
    9.5397    1.0176   -1.0167 H   0  0  0  0  0
    9.8871   -0.1612    0.2510 H   0  0  0  0  0
    7.4642   -0.8372    0.2713 H   0  0  0  0  0
    7.1125    0.3898   -0.9406 H   0  0  0  0  0
    8.2181    0.9120    1.8713 H   0  0  0  0  0
    6.5377    1.0894    1.3771 H   0  0  0  0  0
    7.2185    2.8552   -0.2835 H   0  0  0  0  0
    8.8854    2.7145    0.2670 H   0  0  0  0  0
    8.1592    3.3425    2.6031 H   0  0  0  0  0
    6.5101    3.5242    2.0237 H   0  0  0  0  0
    5.9152    5.7552    0.6397 H   0  0  0  0  0
   10.8867    7.9236    0.2936 H   0  0  0  0  0
    9.8228    8.4279   -1.6394 H   0  0  0  0  0
   10.9593   10.4200   -0.9707 H   0  0  0  0  0
    9.5275   10.8839   -1.8743 H   0  0  0  0  0
    8.3008   11.3695    0.2461 H   0  0  0  0  0
    9.8126   12.2760    0.1343 H   0  0  0  0  0
    9.8477   12.5951    2.5341 H   0  0  0  0  0
   10.7161    7.7365    3.0793 H   0  0  0  0  0
   11.2430    9.9467    5.7619 H   0  0  0  0  0
   10.5226   12.7393    4.6850 H   0  0  0  0  0
    7.5520    9.7938   -1.5121 H   0  0  0  0  0
    6.0331    8.2139   -0.5085 H   0  0  0  0  0
    6.8905    9.1905    0.6918 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 25  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 40  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL289927

>  <PubChem CID>
10666053

>  <Formula>
C21H27NO2S

>  <Molecular Weight>
357.512000

>  <IUPAC Name>


>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCC1=CC2=C(S1)C3C(CCC4=CC(=C(C=C34)O)O)NC2

>  <Isomeric SMILES>
CCCCCCC1=CC2=C(S1)[C@@H]3[C@H](CCC4=CC(=C(C=C34)O)O)NC2

>  <InChI Std. ID>
InChI=1S/C21H27NO2S/c1-2-3-4-5-6-15-9-14-12-22-17-8-7-13-10-18(23)19(24)11-16(13)20(17)21(14)25-15/h9-11,17,20,22-24H,2-8,12H2,1H3/t17-,20-/m0/s1

>  <InChI Key>
RPOAEKBVMRYCPD-PXNSSMCTSA-N

