
 CHEMBL232120

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.0406   -0.7449   -0.2559 C   0  0  0  0  0
    1.7861    0.5334    0.0797 C   0  0  0  0  0
    3.2122    0.5516   -0.4227 C   0  0  0  0  0
    3.4914    2.0467   -0.3771 C   0  0  0  0  0
    4.7945    2.3500   -1.0392 C   0  0  0  0  0
    5.7834    1.4341   -1.1069 C   0  0  0  0  0
    7.0812    1.7265   -1.8217 C   0  0  0  0  0
    8.2953    1.2986   -1.0007 C   0  0  0  0  0
    8.1873   -0.1583   -0.5572 C   0  0  0  0  0
    6.9124   -0.3910    0.2535 C   0  0  0  0  0
    5.6504    0.0182   -0.5293 C   0  0  0  0  0
    4.3183   -0.2550    0.2642 C   0  0  0  0  0
    4.3900    0.0373    1.7475 C   0  0  0  0  0
    4.1347   -0.8702    2.7056 C   0  0  0  0  0
    4.1657   -0.5054    4.0835 C   0  0  0  0  0
    4.2622    0.7173    4.5745 N   0  0  0  0  0
    4.2264    0.6937    5.9539 C   0  0  0  0  0
    4.1133   -0.5535    6.5223 C   0  0  0  0  0
    4.0392   -1.7413    5.2932 S   0  0  0  0  0
    2.1872    2.5403   -0.9695 C   0  0  0  0  0
    2.0015    3.5781   -1.5809 O   0  0  0  0  0
    1.1934    1.6423   -0.6320 O   0  0  0  0  0
   -0.0083   -0.6625    0.0481 H   0  0  0  0  0
    1.4838   -1.6082    0.2488 H   0  0  0  0  0
    1.0375   -0.9303   -1.3356 H   0  0  0  0  0
    1.7028    0.7413    1.1529 H   0  0  0  0  0
    3.1882    0.2310   -1.4795 H   0  0  0  0  0
    3.5203    2.4497    0.6449 H   0  0  0  0  0
    4.9207    3.3453   -1.4607 H   0  0  0  0  0
    7.0804    1.1848   -2.7758 H   0  0  0  0  0
    7.1701    2.7924   -2.0627 H   0  0  0  0  0
    9.2053    1.4335   -1.5965 H   0  0  0  0  0
    8.3922    1.9438   -0.1184 H   0  0  0  0  0
    8.1919   -0.8147   -1.4362 H   0  0  0  0  0
    9.0614   -0.4255    0.0472 H   0  0  0  0  0
    6.8502   -1.4508    0.5287 H   0  0  0  0  0
    6.9921    0.1814    1.1858 H   0  0  0  0  0
    5.6033   -0.6377   -1.4134 H   0  0  0  0  0
    4.0877   -1.3225    0.1399 H   0  0  0  0  0
    4.6668    1.0508    2.0410 H   0  0  0  0  0
    3.8830   -1.8931    2.4433 H   0  0  0  0  0
    4.2864    1.6268    6.5008 H   0  0  0  0  0
    4.0686   -0.8146    7.5696 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL232120

>  <PubChem CID>
44432701

>  <Formula>
C18H21NO2S

>  <Molecular Weight>
315.431000

>  <IUPAC Name>
(1R,3aR,8aS,9S,9aS)-1-methyl-9-[(E)-2-(1,3-thiazol-2-yl)ethenyl]-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C2C(C=C3CCCCC3C2C=CC4=NC=CS4)C(=O)O1

>  <Isomeric SMILES>
C[C@@H]1[C@@H]2[C@@H](C=C3CCCC[C@H]3[C@@H]2/C=C/C4=NC=CS4)C(=O)O1

>  <InChI Std. ID>
InChI=1S/C18H21NO2S/c1-11-17-14(6-7-16-19-8-9-22-16)13-5-3-2-4-12(13)10-15(17)18(20)21-11/h6-11,13-15,17H,2-5H2,1H3/b7-6+/t11-,13-,14+,15-,17+/m1/s1

>  <InChI Key>
BCYOQHCWSXARSU-GDOYCUJJSA-N

