
 CHEMBL552771

 54 54  0  0  0  0  0  0  0  0999 V2000
    9.2258   -0.3185   -7.4438 C   0  0  0  0  0
    9.0412    1.0149   -6.7262 C   0  0  0  0  0
    9.0472    0.8189   -5.2069 C   0  0  0  0  0
    8.8595    2.1489   -4.4752 C   0  0  0  0  0
    8.8657    1.9370   -2.9581 C   0  0  0  0  0
    8.6733    3.2681   -2.2306 C   0  0  0  0  0
    8.7079    3.0534   -0.7015 C   0  0  0  0  0
    8.5285    4.3273    0.1098 C   0  0  0  0  0
    7.5278    4.4124    0.8092 O   0  0  0  0  0
    9.4521    5.3517    0.1160 N   0  0  0  0  0
   10.6825    5.3135   -0.6655 C   0  0  0  0  0
   10.6483    6.5124   -1.6187 C   0  0  0  0  0
   10.5759    7.7813   -0.8590 N   0  0  0  0  0
    9.3641    7.8121    0.0054 C   0  0  0  0  0
    9.2352    6.5604    0.9093 C   0  0  0  0  0
   11.8408    8.2618   -0.2193 C   0  0  0  0  0
   12.1603    7.5848    1.0547 C   0  0  0  0  0
   12.4299    7.0714    2.0579 N   0  0  0  0  0
   13.0511    8.2116   -1.1673 C   0  0  0  0  0
   14.1987    7.4245   -0.8909 C   0  0  0  0  0
   15.2663    7.4389   -1.7307 N   0  0  0  0  0
   15.2791    8.1968   -2.8548 C   0  0  0  0  0
   14.1714    8.9782   -3.1831 C   0  0  0  0  0
   13.0539    8.9834   -2.3410 C   0  0  0  0  0
    0.9859   -3.1260    1.8851 Cl  0  0  0  0  0
    9.2133   -0.1571   -8.5418 H   0  0  0  0  0
    8.4042   -1.0168   -7.1760 H   0  0  0  0  0
   10.1985   -0.7751   -7.1614 H   0  0  0  0  0
    8.0744    1.4645   -7.0418 H   0  0  0  0  0
    9.8664    1.6993   -7.0222 H   0  0  0  0  0
   10.0156    0.3654   -4.8995 H   0  0  0  0  0
    8.2209    0.1315   -4.9218 H   0  0  0  0  0
    7.8918    2.6071   -4.7746 H   0  0  0  0  0
    9.6852    2.8419   -4.7553 H   0  0  0  0  0
    9.8427    1.4917   -2.6595 H   0  0  0  0  0
    8.0514    1.2385   -2.6675 H   0  0  0  0  0
    7.7087    3.7353   -2.5151 H   0  0  0  0  0
    9.4601    3.9393   -2.6087 H   0  0  0  0  0
    9.6448    2.5453   -0.3851 H   0  0  0  0  0
    7.8677    2.3641   -0.4548 H   0  0  0  0  0
   10.8476    4.3787   -1.2119 H   0  0  0  0  0
   11.5640    5.3670   -0.0061 H   0  0  0  0  0
   11.5075    6.5060   -2.3167 H   0  0  0  0  0
    9.7373    6.4302   -2.2605 H   0  0  0  0  0
    9.3332    8.7383    0.6207 H   0  0  0  0  0
    8.4706    7.8329   -0.6557 H   0  0  0  0  0
    9.9864    6.5813    1.7139 H   0  0  0  0  0
    8.2542    6.5835    1.4297 H   0  0  0  0  0
   11.7004    9.3314    0.0460 H   0  0  0  0  0
   14.2554    6.8013   -0.0106 H   0  0  0  0  0
   16.1534    8.1925   -3.4924 H   0  0  0  0  0
   14.1848    9.5823   -4.0806 H   0  0  0  0  0
   12.2000    9.5978   -2.5943 H   0  0  0  0  0
    1.2025   -2.9413    0.5392 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  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  3  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
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 24 53  1  0  0  0
 25 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552771

>  <PubChem CID>
21685899

>  <Formula>
C19H29ClN4O

>  <Molecular Weight>
364.918000

>  <IUPAC Name>
2-(4-octanoylpiperazin-1-yl)-2-pyridin-3-ylacetonitrile;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2.Cl

>  <Isomeric SMILES>
CCCCCCCC(=O)N1CCN(CC1)C(C#N)C2=CN=CC=C2.Cl

>  <InChI Std. ID>
InChI=1S/C19H28N4O.ClH/c1-2-3-4-5-6-9-19(24)23-13-11-22(12-14-23)18(15-20)17-8-7-10-21-16-17;/h7-8,10,16,18H,2-6,9,11-14H2,1H3;1H

>  <InChI Key>
HNFUMCNDOCBURZ-UHFFFAOYSA-N

