
 CHEMBL2064066

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.4253    0.7292    0.8529 C   0  0  0  0  0
    1.7915    0.2129    0.3574 C   0  0  0  0  0
    2.1814   -1.0679    1.1430 C   0  0  0  0  0
    1.1707   -2.2257    1.0057 C   0  0  0  0  0
    1.8360   -3.5923    0.8832 C   0  0  0  0  0
    2.7938   -3.6189   -0.3037 C   0  0  0  0  0
    3.7986   -2.4613   -0.3032 C   0  0  0  0  0
    3.6429   -1.4990    0.8917 C   0  0  0  0  0
    4.5688   -0.3044    0.8035 C   0  0  0  0  0
    4.0422    0.9860    0.6591 C   0  0  0  0  0
    2.7096    1.2831    0.6472 O   0  0  0  0  0
    4.8797    2.1024    0.5578 C   0  0  0  0  0
    6.2668    1.9526    0.5759 C   0  0  0  0  0
    6.8102    0.6835    0.7654 C   0  0  0  0  0
    5.9675   -0.4229    0.8839 C   0  0  0  0  0
    6.6118   -1.6089    1.1078 O   0  0  0  0  0
    7.1156    3.1665    0.4652 C   0  0  0  0  0
    6.6850    4.2413    0.8777 O   0  0  0  0  0
    8.4829    3.1322   -0.0929 C   0  0  0  0  0
    8.8165    2.3541   -1.1937 C   0  0  0  0  0
   10.1213    2.3905   -1.6502 C   0  0  0  0  0
   11.0921    3.1542   -1.0945 N   0  0  0  0  0
   10.7330    3.9286   -0.0468 C   0  0  0  0  0
    9.4542    3.9558    0.4829 C   0  0  0  0  0
    7.9142    1.5953   -1.8287 F   0  0  0  0  0
    2.0435   -3.5505   -1.5162 O   0  0  0  0  0
    1.7140    0.0678   -1.1712 C   0  0  0  0  0
    0.4382    0.8842    1.9380 H   0  0  0  0  0
   -0.3923    0.0439    0.6102 H   0  0  0  0  0
    0.1933    1.7053    0.4104 H   0  0  0  0  0
    2.1629   -0.7755    2.2066 H   0  0  0  0  0
    0.5103   -2.2292    1.8820 H   0  0  0  0  0
    0.5112   -2.0830    0.1439 H   0  0  0  0  0
    1.0562   -4.3525    0.7543 H   0  0  0  0  0
    2.3719   -3.8329    1.8088 H   0  0  0  0  0
    3.3344   -4.5723   -0.3196 H   0  0  0  0  0
    4.8033   -2.9008   -0.2790 H   0  0  0  0  0
    3.7620   -1.9180   -1.2531 H   0  0  0  0  0
    3.9426   -2.0536    1.7937 H   0  0  0  0  0
    4.4388    3.0925    0.4556 H   0  0  0  0  0
    7.8822    0.5320    0.8474 H   0  0  0  0  0
    5.9833   -2.2624    1.4485 H   0  0  0  0  0
   10.4253    1.7924   -2.5038 H   0  0  0  0  0
   11.5248    4.5476    0.3674 H   0  0  0  0  0
    9.2175    4.6032    1.3220 H   0  0  0  0  0
    1.4723   -4.3373   -1.5577 H   0  0  0  0  0
    2.6955   -0.1031   -1.6197 H   0  0  0  0  0
    1.3558    1.0012   -1.6231 H   0  0  0  0  0
    1.0392   -0.7319   -1.4859 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  2 27  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6 26  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
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 19 20  2  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2064066

>  <PubChem CID>
66552249

>  <Formula>
C21H22FNO4

>  <Molecular Weight>
371.408000

>  <IUPAC Name>
[(6aR,9R,10aR)-1,9-dihydroxy-6,6-dimethyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-3-yl]-(3-fluoropyridin-4-yl)methanone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C2CCC(CC2C3=C(O1)C=C(C=C3O)C(=O)C4=C(C=NC=C4)F)O)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@H](C[C@H]2C3=C(O1)C=C(C=C3O)C(=O)C4=C(C=NC=C4)F)O)C

>  <InChI Std. ID>
InChI=1S/C21H22FNO4/c1-21(2)15-4-3-12(24)9-14(15)19-17(25)7-11(8-18(19)27-21)20(26)13-5-6-23-10-16(13)22/h5-8,10,12,14-15,24-25H,3-4,9H2,1-2H3/t12-,14-,15-/m1/s1

>  <InChI Key>
FBEXVAVNGADXIX-BPLDGKMQSA-N

