
 CHEMBL231713

 49 53  0  0  0  0  0  0  0  0999 V2000
   -1.2974    1.7150    0.8494 C   0  0  0  0  0
   -2.5494    1.0533    0.3127 C   0  0  0  0  0
   -2.5619   -0.4093    0.7105 C   0  0  0  0  0
   -4.0144   -0.7536    0.5029 C   0  0  0  0  0
   -4.6997    0.4166    0.9820 O   0  0  0  0  0
   -3.8533    1.4972    0.9089 C   0  0  0  0  0
   -4.1479    2.6324    1.2373 O   0  0  0  0  0
   -1.4743   -1.2005   -0.0158 C   0  0  0  0  0
   -0.1337   -0.4824    0.1782 C   0  0  0  0  0
   -0.0607    0.8867    0.5468 C   0  0  0  0  0
    1.1968    1.4912    0.6911 C   0  0  0  0  0
    2.3561    0.7585    0.4604 C   0  0  0  0  0
    2.2973   -0.5788    0.0939 C   0  0  0  0  0
    1.0572   -1.1991   -0.0474 C   0  0  0  0  0
    3.5486    1.3520    0.5975 F   0  0  0  0  0
   -1.7555   -1.3920   -1.4874 C   0  0  0  0  0
   -1.9230   -2.5836   -2.0877 C   0  0  0  0  0
   -2.1758   -2.7233   -3.5293 C   0  0  0  0  0
   -2.5513   -1.6134   -4.2013 N   0  0  0  0  0
   -2.7645   -1.7330   -5.5348 C   0  0  0  0  0
   -2.6336   -2.9126   -6.2682 C   0  0  0  0  0
   -2.2566   -4.0423   -5.5309 C   0  0  0  0  0
   -2.0270   -3.9530   -4.1552 C   0  0  0  0  0
   -2.8650   -2.9625   -7.7246 C   0  0  0  0  0
   -2.0258   -3.7117   -8.5693 C   0  0  0  0  0
   -2.2451   -3.7535   -9.9481 C   0  0  0  0  0
   -3.2978   -3.0465  -10.5197 C   0  0  0  0  0
   -4.1403   -2.2956   -9.7050 C   0  0  0  0  0
   -3.9271   -2.2582   -8.3229 C   0  0  0  0  0
   -1.2012   -4.6873  -10.9489 Cl  0  0  0  0  0
   -1.3662    1.8559    1.9357 H   0  0  0  0  0
   -1.1972    2.7105    0.4002 H   0  0  0  0  0
   -2.6264    1.1918   -0.7723 H   0  0  0  0  0
   -2.3659   -0.4783    1.7941 H   0  0  0  0  0
   -4.3195   -1.6191    1.0983 H   0  0  0  0  0
   -4.3003   -0.9159   -0.5409 H   0  0  0  0  0
   -1.4046   -2.1815    0.4745 H   0  0  0  0  0
    1.2865    2.5338    0.9826 H   0  0  0  0  0
    3.2167   -1.1282   -0.0822 H   0  0  0  0  0
    1.0201   -2.2457   -0.3425 H   0  0  0  0  0
   -1.7937   -0.4904   -2.0979 H   0  0  0  0  0
   -1.8545   -3.5044   -1.5168 H   0  0  0  0  0
   -3.0423   -0.7975   -6.0176 H   0  0  0  0  0
   -2.1410   -5.0087   -6.0167 H   0  0  0  0  0
   -1.7241   -4.8346   -3.5995 H   0  0  0  0  0
   -1.1807   -4.2589   -8.1568 H   0  0  0  0  0
   -3.4663   -3.0769  -11.5928 H   0  0  0  0  0
   -4.9665   -1.7405  -10.1421 H   0  0  0  0  0
   -4.6160   -1.6749   -7.7137 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 15  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 40  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>
CHEMBL231713

>  <PubChem CID>
44432779

>  <Formula>
C25H19ClFNO2

>  <Molecular Weight>
419.880000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

>  <InChI Std. ID>
InChI=1S/C25H19ClFNO2/c26-18-3-1-2-15(10-18)16-4-6-20(28-13-16)7-9-22-21-8-5-19(27)11-17(21)12-23-24(22)14-30-25(23)29/h1-11,13,22-24H,12,14H2/b9-7+/t22-,23-,24+/m0/s1

>  <InChI Key>
AAWUYHSAVNUPEU-SRFLYUCYSA-N

