
 CHEMBL360492

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.2164    0.1387    0.1716 C   0  0  0  0  0
    2.6795   -0.2083   -0.1224 C   0  0  0  0  0
    3.0275   -0.1638   -1.6260 C   0  0  0  0  0
    2.1791   -0.9572   -2.5187 N   0  0  0  0  0
    2.4077   -2.3972   -2.3844 C   0  0  0  0  0
    1.8702   -3.0022   -1.0847 C   0  0  0  0  0
    2.7602   -2.7774    0.1159 C   0  0  0  0  0
    3.2233   -3.9063    0.8187 C   0  0  0  0  0
    4.0465   -3.7666    1.9317 C   0  0  0  0  0
    4.4156   -2.5059    2.3767 C   0  0  0  0  0
    3.9539   -1.3758    1.7026 C   0  0  0  0  0
    3.1262   -1.4917    0.5637 C   0  0  0  0  0
    5.4399   -2.3189    3.7468 Cl  0  0  0  0  0
    4.4748   -4.8718    2.5596 F   0  0  0  0  0
    0.9730    1.1298   -0.2261 H   0  0  0  0  0
    1.0291    0.1568    1.2502 H   0  0  0  0  0
    0.5129   -0.5725   -0.2692 H   0  0  0  0  0
    3.2666    0.6100    0.3204 H   0  0  0  0  0
    2.9257    0.8806   -1.9503 H   0  0  0  0  0
    4.0839   -0.4209   -1.7806 H   0  0  0  0  0
    2.3973   -0.6915   -3.4797 H   0  0  0  0  0
    3.4675   -2.6409   -2.5272 H   0  0  0  0  0
    1.8685   -2.8752   -3.2115 H   0  0  0  0  0
    0.8560   -2.6482   -0.8673 H   0  0  0  0  0
    1.7614   -4.0830   -1.2519 H   0  0  0  0  0
    2.9529   -4.9116    0.5050 H   0  0  0  0  0
    4.2463   -0.3919    2.0653 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 25  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL360492

>  <PubChem CID>
9990808

>  <Formula>
C11H13ClFN

>  <Molecular Weight>
213.680000

>  <IUPAC Name>
7-chloro-8-fluoro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CNCCC2=CC(=C(C=C12)Cl)F

>  <Isomeric SMILES>
CC1CNCCC2=CC(=C(C=C12)Cl)F

>  <InChI Std. ID>
InChI=1S/C11H13ClFN/c1-7-6-14-3-2-8-4-11(13)10(12)5-9(7)8/h4-5,7,14H,2-3,6H2,1H3

>  <InChI Key>
AELPHXGUKIVCSY-UHFFFAOYSA-N

