
 CHEMBL2448125

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.9408   -0.8106   -2.6803 C   0  0  0  0  0
    2.4309    0.5804   -2.9926 C   0  0  0  0  0
    2.3525    1.0252   -4.1383 O   0  0  0  0  0
    2.9739    1.2972   -1.9416 N   0  0  0  0  0
    3.4967    2.6424   -2.1705 C   0  0  0  0  0
    4.8795    2.8433   -1.5110 C   0  0  0  0  0
    5.0522    2.1704   -0.2059 N   0  0  0  0  0
    3.7619    1.8001    0.3928 C   0  0  0  0  0
    3.0230    0.8249   -0.5523 C   0  0  0  0  0
    6.0450    2.8543    0.6784 C   0  0  0  0  0
    6.7017    1.9050    1.7242 C   0  0  0  0  0
    7.6012    2.3274    2.7361 C   0  0  0  0  0
    8.1011    3.7399    2.9747 C   0  0  0  0  0
    7.9934    4.7423    1.8334 C   0  0  0  0  0
    6.5619    5.1553    1.6667 C   0  0  0  0  0
    5.6024    4.2455    1.2083 C   0  0  0  0  0
    4.2889    4.6006    1.1351 N   0  0  0  0  0
    3.9273    5.8467    1.5078 C   0  0  0  0  0
    4.8172    6.7987    1.9563 C   0  0  0  0  0
    6.1546    6.4439    2.0400 C   0  0  0  0  0
    8.1206    1.3719    3.6473 C   0  0  0  0  0
    7.8338    0.0172    3.5298 C   0  0  0  0  0
    7.0360   -0.4246    2.4929 C   0  0  0  0  0
    6.4962    0.5051    1.6004 C   0  0  0  0  0
    8.4994   -1.1062    4.6479 Cl  0  0  0  0  0
    1.1629   -0.7800   -1.9136 H   0  0  0  0  0
    2.7746   -1.4390   -2.3561 H   0  0  0  0  0
    1.5113   -1.2531   -3.5847 H   0  0  0  0  0
    2.7702    3.3405   -1.7372 H   0  0  0  0  0
    3.5628    2.8678   -3.2395 H   0  0  0  0  0
    5.6442    2.4339   -2.1825 H   0  0  0  0  0
    5.0614    3.9227   -1.4530 H   0  0  0  0  0
    3.8821    1.3111    1.3649 H   0  0  0  0  0
    3.1128    2.6655    0.5563 H   0  0  0  0  0
    3.5226   -0.1509   -0.5456 H   0  0  0  0  0
    1.9941    0.6769   -0.2050 H   0  0  0  0  0
    6.8828    3.0594   -0.0045 H   0  0  0  0  0
    7.5971    4.1298    3.8696 H   0  0  0  0  0
    9.1706    3.6728    3.2196 H   0  0  0  0  0
    8.6023    5.6219    2.0784 H   0  0  0  0  0
    8.4056    4.3494    0.8975 H   0  0  0  0  0
    2.8664    6.0642    1.4275 H   0  0  0  0  0
    4.4781    7.7875    2.2416 H   0  0  0  0  0
    6.8760    7.1697    2.4075 H   0  0  0  0  0
    8.7789    1.6974    4.4520 H   0  0  0  0  0
    6.8288   -1.4828    2.3622 H   0  0  0  0  0
    5.9017    0.1052    0.7809 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>
CHEMBL2448125

>  <PubChem CID>
73349646

>  <Formula>
C20H22ClN3O

>  <Molecular Weight>
355.866000

>  <IUPAC Name>
1-[4-[(11S)-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-/m0/s1

>  <InChI Key>
AIESXMXVDNOKQF-FQEVSTJZSA-N

