
 CHEMBL344942

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.2857    0.4204    1.4582 C   0  0  0  0  0
    2.2332    0.2126    0.3035 C   0  0  0  0  0
    2.3114   -0.8905   -0.2376 O   0  0  0  0  0
    2.9776    1.3127   -0.1144 N   0  0  0  0  0
    4.0202    1.0652   -1.1168 C   0  0  0  0  0
    4.3851    2.3141   -1.9255 C   0  0  0  0  0
    4.7117    3.4746   -0.9992 C   0  0  0  0  0
    5.8855    4.1611   -0.9552 C   0  0  0  0  0
    7.0229    3.8278   -1.8539 C   0  0  0  0  0
    7.5817    4.7657   -2.7513 C   0  0  0  0  0
    7.1649    6.2208   -2.8946 C   0  0  0  0  0
    5.9230    6.7486   -2.1665 C   0  0  0  0  0
    6.0194    6.6159   -0.6706 C   0  0  0  0  0
    5.9950    5.3508   -0.0795 C   0  0  0  0  0
    6.0783    5.1372    1.2560 N   0  0  0  0  0
    6.1971    6.2333    2.0347 C   0  0  0  0  0
    6.2288    7.5299    1.5457 C   0  0  0  0  0
    6.1371    7.7231    0.1706 C   0  0  0  0  0
    8.6722    4.3599   -3.5504 C   0  0  0  0  0
    9.2051    3.0805   -3.4414 C   0  0  0  0  0
    8.6920    2.1740   -2.5306 C   0  0  0  0  0
    7.6141    2.5518   -1.7318 C   0  0  0  0  0
   10.2440    2.7308   -4.2108 F   0  0  0  0  0
    3.5052    3.7586   -0.1160 C   0  0  0  0  0
    3.1483    2.5179    0.7105 C   0  0  0  0  0
    1.8413    0.6773    2.3638 H   0  0  0  0  0
    0.7378   -0.5082    1.6475 H   0  0  0  0  0
    0.5581    1.1990    1.2150 H   0  0  0  0  0
    3.6955    0.2770   -1.8054 H   0  0  0  0  0
    4.8989    0.6859   -0.5801 H   0  0  0  0  0
    5.1860    2.0727   -2.6279 H   0  0  0  0  0
    3.5272    2.6048   -2.5468 H   0  0  0  0  0
    8.0242    6.8306   -2.5815 H   0  0  0  0  0
    7.0129    6.4134   -3.9653 H   0  0  0  0  0
    5.7908    7.8060   -2.4297 H   0  0  0  0  0
    5.0182    6.2425   -2.5261 H   0  0  0  0  0
    6.2694    6.0366    3.1009 H   0  0  0  0  0
    6.3261    8.3714    2.2227 H   0  0  0  0  0
    6.1627    8.7308   -0.2346 H   0  0  0  0  0
    9.1306    5.0494   -4.2548 H   0  0  0  0  0
    9.1349    1.1878   -2.4385 H   0  0  0  0  0
    7.2344    1.8433   -0.9976 H   0  0  0  0  0
    3.6402    4.6060    0.5601 H   0  0  0  0  0
    2.6579    4.0232   -0.7627 H   0  0  0  0  0
    3.9388    2.2998    1.4394 H   0  0  0  0  0
    2.2344    2.7257    1.2734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 25  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
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 18 39  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL344942

>  <PubChem CID>
14885628

>  <Formula>
C21H21FN2O

>  <Molecular Weight>
336.410000

>  <IUPAC Name>
1-[4-(8-fluoro-5,6-dihydrobenzo[1,2]cyclohepta[2,4-b]pyridin-11-ylidene)piperidin-1-yl]ethanone

>  <XlogP>
3.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)F)CC1

>  <Isomeric SMILES>
CC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)F)CC1

>  <InChI Std. ID>
InChI=1S/C21H21FN2O/c1-14(25)24-11-8-15(9-12-24)20-19-7-6-18(22)13-17(19)5-4-16-3-2-10-23-21(16)20/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3

>  <InChI Key>
HVNPGDRVEITEIV-UHFFFAOYSA-N

