
 CHEMBL2111767

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.2181   -0.1170   -1.0535 C   0  0  0  0  0
    1.2055    0.7440   -1.7987 C   0  0  0  0  0
    1.0439    0.9688   -2.9990 O   0  0  0  0  0
    2.2846    1.2435   -1.0794 N   0  0  0  0  0
    3.3899    1.8131   -1.8571 C   0  0  0  0  0
    4.3640    2.6806   -1.0360 C   0  0  0  0  0
    4.7630    2.0161    0.2212 N   0  0  0  0  0
    3.5468    1.7693    1.0186 C   0  0  0  0  0
    2.6279    0.7836    0.2712 C   0  0  0  0  0
    5.8776    2.7292    0.9290 C   0  0  0  0  0
    6.6310    1.8452    1.9681 C   0  0  0  0  0
    7.6897    2.3126    2.7892 C   0  0  0  0  0
    8.3103    3.6983    2.7740 C   0  0  0  0  0
    8.0547    4.6004    1.5721 C   0  0  0  0  0
    6.6322    5.0745    1.5998 C   0  0  0  0  0
    5.5756    4.1779    1.3962 C   0  0  0  0  0
    4.2851    4.5818    1.5451 N   0  0  0  0  0
    4.0370    5.8715    1.8579 C   0  0  0  0  0
    5.0230    6.8171    2.0433 C   0  0  0  0  0
    6.3417    6.4078    1.9195 C   0  0  0  0  0
    8.2699    1.4343    3.7402 C   0  0  0  0  0
    7.8836    0.1031    3.8373 C   0  0  0  0  0
    6.9283   -0.3956    2.9736 C   0  0  0  0  0
    6.3292    0.4605    2.0458 C   0  0  0  0  0
    8.6187   -0.9265    5.0012 Cl  0  0  0  0  0
   -0.2242    0.4361   -0.2204 H   0  0  0  0  0
    0.7094   -1.0258   -0.6986 H   0  0  0  0  0
   -0.5898   -0.4102   -1.7324 H   0  0  0  0  0
    2.9877    2.4078   -2.6857 H   0  0  0  0  0
    3.9329    0.9678   -2.2976 H   0  0  0  0  0
    5.2435    2.8786   -1.6603 H   0  0  0  0  0
    3.8846    3.6468   -0.8385 H   0  0  0  0  0
    3.7793    1.3430    1.9992 H   0  0  0  0  0
    2.9712    2.6823    1.1972 H   0  0  0  0  0
    3.1175   -0.1926    0.1662 H   0  0  0  0  0
    1.7179    0.6330    0.8588 H   0  0  0  0  0
    6.6292    2.8328    0.1331 H   0  0  0  0  0
    8.0061    4.2120    3.6965 H   0  0  0  0  0
    9.4002    3.5676    2.8307 H   0  0  0  0  0
    8.7309    5.4629    1.6297 H   0  0  0  0  0
    8.2927    4.1038    0.6253 H   0  0  0  0  0
    2.9865    6.1305    1.9527 H   0  0  0  0  0
    4.7723    7.8420    2.2905 H   0  0  0  0  0
    7.1407    7.1258    2.0874 H   0  0  0  0  0
    9.0511    1.8010    4.4052 H   0  0  0  0  0
    6.6398   -1.4423    3.0079 H   0  0  0  0  0
    5.6058    0.0135    1.3669 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  9  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  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
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 11 12  2  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2111767

>  <PubChem CID>
71457970

>  <Formula>
C20H22ClN3O

>  <Molecular Weight>
355.866000

>  <IUPAC Name>
1-[4-[(11R)-8-chloro-6,11-dihydro-5H-benzo[1,2]cyclohepta[2,4-b]pyridin-11-yl]piperazin-1-yl]ethanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1CCN(CC1)C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

>  <Isomeric SMILES>
CC(=O)N1CCN(CC1)[C@@H]2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClN3O/c1-14(25)23-9-11-24(12-10-23)20-18-7-6-17(21)13-16(18)5-4-15-3-2-8-22-19(15)20/h2-3,6-8,13,20H,4-5,9-12H2,1H3/t20-/m1/s1

>  <InChI Key>
AIESXMXVDNOKQF-HXUWFJFHSA-N

