
 CHEMBL368475

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.7850    0.0991    0.1845 C   0  0  0  0  0
    2.2360    0.0712    0.0161 N   0  0  0  0  0
    2.7066   -1.2293   -0.4979 C   0  0  0  0  0
    2.4424   -1.4703   -1.9960 C   0  0  0  0  0
    3.0262   -0.3345   -2.8290 C   0  0  0  0  0
    3.9232   -0.4885   -3.8382 C   0  0  0  0  0
    4.3920    0.6471   -4.5698 C   0  0  0  0  0
    5.0596    1.7930   -4.1655 C   0  0  0  0  0
    5.3084    2.5873   -5.3045 C   0  0  0  0  0
    4.8212    1.8977   -6.3883 C   0  0  0  0  0
    4.2872    0.7027   -5.9469 N   0  0  0  0  0
    3.7853   -0.2916   -6.8893 C   0  0  0  0  0
    3.0263   -1.5084   -6.3494 C   0  0  0  0  0
    3.8999   -2.3667   -5.4660 C   0  0  0  0  0
    4.3585   -1.8471   -4.2435 C   0  0  0  0  0
    5.2565   -2.5831   -3.4593 C   0  0  0  0  0
    5.6600   -3.8586   -3.8611 C   0  0  0  0  0
    5.1795   -4.3867   -5.0638 C   0  0  0  0  0
    4.3056   -3.6454   -5.8641 C   0  0  0  0  0
    6.8245   -4.7697   -2.8698 S   0  0  0  0  0
    5.6746   -5.8330   -1.9971 C   0  0  0  0  0
    5.0395   -6.6845   -2.8380 F   0  0  0  0  0
    6.3196   -6.5897   -1.0765 F   0  0  0  0  0
    4.7268   -5.1245   -1.3378 F   0  0  0  0  0
    2.4400    0.9854   -2.3454 C   0  0  0  0  0
    2.7120    1.1736   -0.8422 C   0  0  0  0  0
    0.4715    1.0504    0.6287 H   0  0  0  0  0
    0.4675   -0.6854    0.8804 H   0  0  0  0  0
    0.2362   -0.0357   -0.7525 H   0  0  0  0  0
    2.2653   -2.0452    0.0879 H   0  0  0  0  0
    3.7882   -1.2924   -0.3170 H   0  0  0  0  0
    2.8371   -2.4538   -2.2622 H   0  0  0  0  0
    1.3630   -1.5262   -2.1855 H   0  0  0  0  0
    5.3342    2.0277   -3.1449 H   0  0  0  0  0
    5.8042    3.5486   -5.3331 H   0  0  0  0  0
    4.8296    2.1453   -7.4418 H   0  0  0  0  0
    3.1237    0.2508   -7.5764 H   0  0  0  0  0
    4.6606   -0.6243   -7.4626 H   0  0  0  0  0
    2.1278   -1.2003   -5.8002 H   0  0  0  0  0
    2.6687   -2.1019   -7.2001 H   0  0  0  0  0
    5.6373   -2.1487   -2.5373 H   0  0  0  0  0
    5.4941   -5.3726   -5.4007 H   0  0  0  0  0
    3.9627   -4.0674   -6.8061 H   0  0  0  0  0
    2.8178    1.8582   -2.8803 H   0  0  0  0  0
    1.3592    0.9784   -2.5352 H   0  0  0  0  0
    3.7946    1.2788   -0.6892 H   0  0  0  0  0
    2.2765    2.1231   -0.5067 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 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  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 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 19  1  0  0  0
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 17 18  1  0  0  0
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 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL368475

>  <PubChem CID>
13141187

>  <Formula>
C20H21F3N2S

>  <Molecular Weight>
378.457000

>  <IUPAC Name>
11-(1-methylpiperidin-4-ylidene)-9-(trifluoromethylsulfanyl)-5,6-dihydropyrrolo[2,1-b][3]benzazepine

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CN3CCC4=C2C=C(C=C4)SC(F)(F)F)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CN3CCC4=C2C=C(C=C4)SC(F)(F)F)CC1

>  <InChI Std. ID>
InChI=1S/C20H21F3N2S/c1-24-10-6-15(7-11-24)19-17-13-16(26-20(21,22)23)5-4-14(17)8-12-25-9-2-3-18(19)25/h2-5,9,13H,6-8,10-12H2,1H3

>  <InChI Key>
FIYYHZQEJYUHEB-UHFFFAOYSA-N

