
 CHEMBL117406

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.3862    2.1998   -0.4721 C   0  0  0  0  0
   -0.9370    1.9782   -1.1844 C   0  0  0  0  0
   -1.9112    1.3074   -0.2562 C   0  0  0  0  0
   -1.7269   -0.0391    0.1261 C   0  0  0  0  0
   -2.6928   -0.5978    0.9898 C   0  0  0  0  0
   -3.7634    0.1505    1.4906 C   0  0  0  0  0
   -3.9058    1.4782    1.1215 C   0  0  0  0  0
   -2.9912    2.0572    0.2500 C   0  0  0  0  0
   -5.2198    2.4057    1.7300 Cl  0  0  0  0  0
   -0.5649   -0.8702   -0.4833 C   0  0  0  0  0
    0.8788   -0.3565   -0.1938 C   0  0  0  0  0
    1.2627    0.9975   -0.2105 C   0  0  0  0  0
    2.6150    1.3086    0.0625 C   0  0  0  0  0
    3.5531    0.3147    0.2824 C   0  0  0  0  0
    3.1162   -0.9829    0.2172 C   0  0  0  0  0
    1.8337   -1.3217   -0.0246 N   0  0  0  0  0
   -0.8251   -2.3385   -0.3371 N   0  0  0  0  0
   -0.3655   -2.9738    0.9115 C   0  0  0  0  0
   -0.8932   -4.4249    1.0057 C   0  0  0  0  0
   -0.4496   -5.2603   -0.1281 N   0  0  0  0  0
   -0.8559   -4.6025   -1.3844 C   0  0  0  0  0
   -0.3888   -3.1304   -1.4975 C   0  0  0  0  0
    0.2159    2.7091    0.4863 H   0  0  0  0  0
    0.9592    2.8963   -1.1003 H   0  0  0  0  0
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   -0.6826   -0.6931   -1.5619 H   0  0  0  0  0
    2.9416    2.3471    0.0922 H   0  0  0  0  0
    4.5909    0.5495    0.4853 H   0  0  0  0  0
    3.7970   -1.8161    0.3623 H   0  0  0  0  0
   -0.7026   -2.4217    1.7943 H   0  0  0  0  0
    0.7238   -3.0346    0.9800 H   0  0  0  0  0
   -0.5301   -4.8804    1.9338 H   0  0  0  0  0
   -1.9888   -4.4282    1.0601 H   0  0  0  0  0
    0.5708   -5.2789   -0.1105 H   0  0  0  0  0
   -0.4484   -5.1742   -2.2257 H   0  0  0  0  0
   -1.9487   -4.6504   -1.4746 H   0  0  0  0  0
    0.7018   -3.1065   -1.6069 H   0  0  0  0  0
   -0.8199   -2.7201   -2.4185 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 29  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 33  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
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 20 21  1  0  0  0
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 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117406

>  <PubChem CID>
5255691

>  <Formula>
C18H20ClN3

>  <Molecular Weight>
313.829000

>  <IUPAC Name>
8-chloro-11-piperazin-1-yl-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2)Cl)C(C3=C1C=CC=N3)N4CCNCC4

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2)Cl)C(C3=C1C=CC=N3)N4CCNCC4

>  <InChI Std. ID>
InChI=1S/C18H20ClN3/c19-15-5-6-16-14(12-15)4-3-13-2-1-7-21-17(13)18(16)22-10-8-20-9-11-22/h1-2,5-7,12,18,20H,3-4,8-11H2

>  <InChI Key>
LBFVXHPJYBTANV-UHFFFAOYSA-N

