
 CHEMBL326821

 47 50  0  0  0  0  0  0  0  0999 V2000
    2.7124    1.5247   -3.4305 C   0  0  0  0  0
    3.7295    0.6866   -2.6975 C   0  0  0  0  0
    4.3120   -0.2285   -3.2795 O   0  0  0  0  0
    3.9409    0.9747   -1.3546 N   0  0  0  0  0
    3.5453    2.2388   -0.7254 C   0  0  0  0  0
    3.3987    2.1189    0.8016 C   0  0  0  0  0
    4.5514    1.5183    1.5095 N   0  0  0  0  0
    4.8013    0.1973    0.8657 C   0  0  0  0  0
    4.9846    0.2209   -0.6637 C   0  0  0  0  0
    5.7920    2.3725    1.5504 C   0  0  0  0  0
    6.8967    1.8291    2.4885 C   0  0  0  0  0
    8.2397    2.2772    2.4124 C   0  0  0  0  0
    8.7516    3.4624    1.6072 C   0  0  0  0  0
    7.8323    4.2443    0.6633 C   0  0  0  0  0
    6.6022    4.7686    1.3565 C   0  0  0  0  0
    5.6154    3.8859    1.8289 C   0  0  0  0  0
    4.5530    4.3271    2.5535 N   0  0  0  0  0
    4.4379    5.6562    2.7660 C   0  0  0  0  0
    5.3414    6.5927    2.3017 C   0  0  0  0  0
    6.4453    6.1390    1.5923 C   0  0  0  0  0
    9.2140    1.6476    3.2235 C   0  0  0  0  0
    8.8747    0.6345    4.1165 C   0  0  0  0  0
    7.5521    0.2519    4.2580 C   0  0  0  0  0
    6.5751    0.8598    3.4684 C   0  0  0  0  0
   10.0949   -0.1190    5.0660 Cl  0  0  0  0  0
    2.9808    2.5830   -3.3928 H   0  0  0  0  0
    1.7196    1.3612   -3.0024 H   0  0  0  0  0
    2.6884    1.2218   -4.4822 H   0  0  0  0  0
    2.5934    2.5816   -1.1416 H   0  0  0  0  0
    4.3056    2.9838   -0.9867 H   0  0  0  0  0
    3.1036    3.0852    1.2131 H   0  0  0  0  0
    2.5302    1.4755    1.0034 H   0  0  0  0  0
    5.6574   -0.3202    1.3088 H   0  0  0  0  0
    3.9375   -0.4416    1.0961 H   0  0  0  0  0
    5.9458    0.6716   -0.9356 H   0  0  0  0  0
    5.0001   -0.8108   -1.0344 H   0  0  0  0  0
    6.1947    2.2996    0.5365 H   0  0  0  0  0
    9.1454    4.1821    2.3405 H   0  0  0  0  0
    9.6099    3.1179    1.0153 H   0  0  0  0  0
    8.4048    5.0851    0.2497 H   0  0  0  0  0
    7.5550    3.6419   -0.2086 H   0  0  0  0  0
    3.5659    5.9578    3.3399 H   0  0  0  0  0
    5.1979    7.6485    2.5026 H   0  0  0  0  0
    7.1855    6.8541    1.2412 H   0  0  0  0  0
   10.2525    1.9711    3.1682 H   0  0  0  0  0
    7.2678   -0.5163    4.9715 H   0  0  0  0  0
    5.5402    0.5501    3.6119 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
 10 37  1  0  0  0
 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
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL326821

>  <PubChem CID>
9950564

>  <Formula>
C20H22ClN3O

>  <Molecular Weight>
355.866000

>  <IUPAC Name>
1-[4-(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)C2C3=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

>  <InChI Key>
AIESXMXVDNOKQF-UHFFFAOYSA-N

