
 CHEMBL3924488

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.1288    0.2382    0.4598 C   0  0  0  0  0
    2.4776   -0.0486    0.0294 N   0  0  0  0  0
    3.1790   -1.2409    0.4246 C   0  0  0  0  0
    2.5176   -2.5927    0.1980 C   0  0  0  0  0
    3.4967   -3.7073    0.5980 C   0  0  0  0  0
    4.8797   -3.5686   -0.0572 C   0  0  0  0  0
    5.4726   -2.1589    0.0780 C   0  0  0  0  0
    4.4500   -1.1433   -0.4075 C   0  0  0  0  0
    4.7993    0.3455   -0.2750 C   0  0  0  0  0
    3.4090    0.9788   -0.2163 C   0  0  0  0  0
    3.1592    2.1741   -0.2618 O   0  0  0  0  0
    5.6490    0.8798   -1.3990 C   0  0  0  0  0
    5.3710    0.4622   -2.6596 N   0  0  0  0  0
    6.1523    0.9275   -3.6630 C   0  0  0  0  0
    7.2230    1.7871   -3.4760 C   0  0  0  0  0
    7.4953    2.2125   -2.1808 C   0  0  0  0  0
    6.6967    1.7606   -1.1289 C   0  0  0  0  0
    8.0303    2.1987   -4.5802 C   0  0  0  0  0
    8.7069    2.5029   -5.5236 C   0  0  0  0  0
    9.5098    2.8266   -6.6622 C   0  0  0  0  0
    8.9140    3.3408   -7.8136 C   0  0  0  0  0
    9.7066    3.6306   -8.9188 C   0  0  0  0  0
   11.0811    3.4170   -8.8958 C   0  0  0  0  0
   11.6777    2.9049   -7.7448 C   0  0  0  0  0
   10.8916    2.6092   -6.6277 C   0  0  0  0  0
    9.1363    4.1204  -10.0276 F   0  0  0  0  0
    0.7829    1.1745    0.0130 H   0  0  0  0  0
    1.1180    0.3395    1.5486 H   0  0  0  0  0
    0.4674   -0.5751    0.1512 H   0  0  0  0  0
    3.4091   -1.1295    1.4948 H   0  0  0  0  0
    1.5997   -2.6794    0.7898 H   0  0  0  0  0
    2.2293   -2.7088   -0.8541 H   0  0  0  0  0
    3.6227   -3.6924    1.6880 H   0  0  0  0  0
    3.0670   -4.6827    0.3433 H   0  0  0  0  0
    4.7909   -3.8154   -1.1228 H   0  0  0  0  0
    5.5688   -4.3002    0.3798 H   0  0  0  0  0
    6.3948   -2.0864   -0.5091 H   0  0  0  0  0
    5.7383   -1.9689    1.1250 H   0  0  0  0  0
    4.2055   -1.3753   -1.4555 H   0  0  0  0  0
    5.2808    0.5288    0.6947 H   0  0  0  0  0
    5.8829    0.5678   -4.6524 H   0  0  0  0  0
    8.3221    2.8888   -1.9808 H   0  0  0  0  0
    6.9010    2.0918   -0.1152 H   0  0  0  0  0
    7.8440    3.5154   -7.8657 H   0  0  0  0  0
   11.6754    3.6499   -9.7736 H   0  0  0  0  0
   12.7506    2.7328   -7.7168 H   0  0  0  0  0
   11.3622    2.2049   -5.7337 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  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 10  1  0  0  0
  9 12  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3924488

>  <PubChem CID>
70937845

>  <Formula>
C22H21FN2O

>  <Molecular Weight>
348.421000

>  <IUPAC Name>
(3S,3aR,7aR)-3-[5-[2-(3-fluorophenyl)ethynyl]pyridin-2-yl]-1-methyl-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2CCCCC2C(C1=O)C3=NC=C(C=C3)C#CC4=CC(=CC=C4)F

>  <Isomeric SMILES>
CN1[C@@H]2CCCC[C@@H]2[C@H](C1=O)C3=NC=C(C=C3)C#CC4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C22H21FN2O/c1-25-20-8-3-2-7-18(20)21(22(25)26)19-12-11-16(14-24-19)10-9-15-5-4-6-17(23)13-15/h4-6,11-14,18,20-21H,2-3,7-8H2,1H3/t18-,20+,21-/m0/s1

>  <InChI Key>
ANKHAIGVTCEXMT-TYPHKJRUSA-N

