
 CHEMBL232333

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.3393    1.7186    0.6761 C   0  0  0  0  0
   -2.6075    1.0234    0.2230 C   0  0  0  0  0
   -2.5985   -0.4144    0.7032 C   0  0  0  0  0
   -4.0555   -0.7747    0.5672 C   0  0  0  0  0
   -4.7301    0.4198    1.0021 O   0  0  0  0  0
   -3.8920    1.4978    0.8373 C   0  0  0  0  0
   -4.1826    2.6480    1.1092 O   0  0  0  0  0
   -1.5313   -1.2444   -0.0112 C   0  0  0  0  0
   -0.1916   -0.5135    0.1017 C   0  0  0  0  0
    0.9973   -1.2330   -0.1094 C   0  0  0  0  0
    2.2310   -0.5939   -0.0237 C   0  0  0  0  0
    2.3200    0.7575    0.2679 C   0  0  0  0  0
    1.1511    1.4771    0.4756 C   0  0  0  0  0
   -0.1114    0.8725    0.3918 C   0  0  0  0  0
    1.2427    2.7820    0.7691 F   0  0  0  0  0
    3.3511   -1.3011   -0.2221 F   0  0  0  0  0
   -1.8565   -1.5290   -1.4587 C   0  0  0  0  0
   -2.0963   -2.7549   -1.9573 C   0  0  0  0  0
   -2.4243   -3.0120   -3.3688 C   0  0  0  0  0
   -2.4711   -1.9492   -4.2005 N   0  0  0  0  0
   -2.7995   -2.1836   -5.4965 C   0  0  0  0  0
   -3.1103   -3.4322   -6.0375 C   0  0  0  0  0
   -3.0432   -4.5071   -5.1417 C   0  0  0  0  0
   -2.6946   -4.3024   -3.8036 C   0  0  0  0  0
   -3.4972   -3.6064   -7.4526 C   0  0  0  0  0
   -3.0855   -4.7302   -8.1922 C   0  0  0  0  0
   -3.4717   -4.8968   -9.5250 C   0  0  0  0  0
   -4.2665   -3.9465  -10.1571 C   0  0  0  0  0
   -4.6816   -2.8228   -9.4494 C   0  0  0  0  0
   -4.3039   -2.6586   -8.1124 C   0  0  0  0  0
   -2.9619   -6.2942  -10.3917 Cl  0  0  0  0  0
   -1.3762    1.9313    1.7520 H   0  0  0  0  0
   -1.2564    2.6823    0.1584 H   0  0  0  0  0
   -2.7211    1.0965   -0.8660 H   0  0  0  0  0
   -2.3659   -0.4198    1.7819 H   0  0  0  0  0
   -4.3352   -1.6052    1.2221 H   0  0  0  0  0
   -4.3771   -0.9977   -0.4546 H   0  0  0  0  0
   -1.4423   -2.1938    0.5355 H   0  0  0  0  0
    0.9746   -2.2938   -0.3457 H   0  0  0  0  0
    3.2853    1.2444    0.3359 H   0  0  0  0  0
   -1.8818   -0.6735   -2.1343 H   0  0  0  0  0
   -2.0617   -3.6249   -1.3086 H   0  0  0  0  0
   -2.7980   -1.2874   -6.1129 H   0  0  0  0  0
   -3.2803   -5.5174   -5.4672 H   0  0  0  0  0
   -2.6529   -5.1464   -3.1232 H   0  0  0  0  0
   -2.4489   -5.4848   -7.7357 H   0  0  0  0  0
   -4.5663   -4.0762  -11.1935 H   0  0  0  0  0
   -5.3055   -2.0748   -9.9330 H   0  0  0  0  0
   -4.6680   -1.7783   -7.5844 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 46  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 47  1  0  0  0
 29 30  2  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL232333

>  <PubChem CID>
44432772

>  <Formula>
C25H18ClF2NO2

>  <Molecular Weight>
437.871000

>  <IUPAC Name>
(3aR,4R,9aS)-4-[(E)-2-[5-(3-chlorophenyl)pyridin-2-yl]ethenyl]-6,8-difluoro-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-one

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2C(COC2=O)C(C3=CC(=CC(=C31)F)F)C=CC4=NC=C(C=C4)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
C1[C@H]2[C@H](COC2=O)[C@H](C3=CC(=CC(=C31)F)F)/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C25H18ClF2NO2/c26-16-3-1-2-14(8-16)15-4-5-18(29-12-15)6-7-19-20-9-17(27)10-24(28)21(20)11-22-23(19)13-31-25(22)30/h1-10,12,19,22-23H,11,13H2/b7-6+/t19-,22-,23+/m0/s1

>  <InChI Key>
AKCPCGPSCPOQSA-FMNPMJHZSA-N

