
 CHEMBL233163

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.1506    1.8544    1.1351 C   0  0  0  0  0
   -2.4596    1.2545    0.6626 C   0  0  0  0  0
   -2.5071   -0.2173    1.0225 C   0  0  0  0  0
   -3.9809   -0.5004    0.8925 C   0  0  0  0  0
   -4.5901    0.6824    1.4430 O   0  0  0  0  0
   -3.7048    1.7299    1.3505 C   0  0  0  0  0
   -3.9315    2.8649    1.7327 O   0  0  0  0  0
   -1.4928   -1.0301    0.2172 C   0  0  0  0  0
   -0.1203   -0.3825    0.3880 C   0  0  0  0  0
    0.0334    0.9725    0.7760 C   0  0  0  0  0
    1.3259    1.5083    0.9008 C   0  0  0  0  0
    2.4526    0.7261    0.6400 C   0  0  0  0  0
    2.3028   -0.6051    0.2622 C   0  0  0  0  0
    1.0281   -1.1471    0.1403 C   0  0  0  0  0
    0.9098   -2.4375   -0.2065 F   0  0  0  0  0
   -1.8460   -1.1547   -1.2487 C   0  0  0  0  0
   -2.1208   -2.3205   -1.8595 C   0  0  0  0  0
   -2.4484   -2.4471   -3.2884 C   0  0  0  0  0
   -2.4247   -1.3252   -4.0398 N   0  0  0  0  0
   -2.7314   -1.4497   -5.3572 C   0  0  0  0  0
   -3.0909   -2.6381   -5.9953 C   0  0  0  0  0
   -3.1060   -3.7754   -5.1776 C   0  0  0  0  0
   -2.7778   -3.6859   -3.8217 C   0  0  0  0  0
   -3.4387   -2.6947   -7.4308 C   0  0  0  0  0
   -3.0784   -3.7948   -8.2286 C   0  0  0  0  0
   -3.4262   -3.8449   -9.5773 C   0  0  0  0  0
   -4.1289   -2.8102  -10.1772 C   0  0  0  0  0
   -4.4930   -1.7067   -9.4137 C   0  0  0  0  0
   -4.1543   -1.6531   -8.0557 C   0  0  0  0  0
   -3.0756   -4.9126  -10.3066 F   0  0  0  0  0
   -1.1609    1.9964    2.2233 H   0  0  0  0  0
   -1.0260    2.8455    0.6815 H   0  0  0  0  0
   -2.5970    1.4248   -0.4125 H   0  0  0  0  0
   -2.2540   -0.3231    2.0915 H   0  0  0  0  0
   -4.2850   -1.3701    1.4824 H   0  0  0  0  0
   -4.3333   -0.6215   -0.1364 H   0  0  0  0  0
   -1.4548   -2.0308    0.6701 H   0  0  0  0  0
    1.4613    2.5441    1.2088 H   0  0  0  0  0
    3.4467    1.1549    0.7390 H   0  0  0  0  0
    3.1702   -1.2265    0.0636 H   0  0  0  0  0
   -1.8459   -0.2392   -1.8398 H   0  0  0  0  0
   -2.0984   -3.2466   -1.2924 H   0  0  0  0  0
   -2.6652   -0.5134   -5.9067 H   0  0  0  0  0
   -3.3873   -4.7459   -5.5789 H   0  0  0  0  0
   -2.7936   -4.5778   -3.2041 H   0  0  0  0  0
   -2.5131   -4.6278   -7.8200 H   0  0  0  0  0
   -4.3875   -2.8718  -11.2292 H   0  0  0  0  0
   -5.0456   -0.8883   -9.8685 H   0  0  0  0  0
   -4.4770   -0.7837   -7.4847 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  8 37  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  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
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 46  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL233163

>  <PubChem CID>
44432806

>  <Formula>
C25H19F2NO2

>  <Molecular Weight>
403.429000

>  <IUPAC Name>
(3aR,4R,9aS)-5-fluoro-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2C(COC2=O)C(C3=C1C=CC=C3F)C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F

>  <Isomeric SMILES>
C1[C@H]2[C@H](COC2=O)[C@H](C3=C1C=CC=C3F)/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C25H19F2NO2/c26-18-5-1-3-15(11-18)17-7-8-19(28-13-17)9-10-20-22-14-30-25(29)21(22)12-16-4-2-6-23(27)24(16)20/h1-11,13,20-22H,12,14H2/b10-9+/t20-,21+,22-/m1/s1

>  <InChI Key>
BNNQIOVCRPIUNS-WFAGITPTSA-N

