
 CHEMBL239733

 57 59  0  0  0  0  0  0  0  0999 V2000
    2.4094   14.3631    9.2150 C   0  0  0  0  0
    2.2152   13.4763    8.4265 C   0  0  0  0  0
    1.9626   12.4130    7.5052 C   0  0  0  0  0
    2.9399   12.0253    6.5846 C   0  0  0  0  0
    2.6844   10.9785    5.6875 C   0  0  0  0  0
    1.4531   10.3074    5.7390 C   0  0  0  0  0
    0.4779   10.6998    6.6560 C   0  0  0  0  0
    0.7308   11.7537    7.5344 C   0  0  0  0  0
    3.7540   10.5722    4.7293 C   0  0  0  0  0
    4.9291   10.8162    4.9758 O   0  0  0  0  0
    3.3293    9.9396    3.5770 N   0  0  0  0  0
    4.2654    9.5192    2.5506 C   0  0  0  0  0
    3.6771    8.3740    1.7266 C   0  0  0  0  0
    4.5828    7.8860    0.5901 C   0  0  0  0  0
    5.8833    7.2543    1.0924 C   0  0  0  0  0
    6.7737    6.6926   -0.0277 C   0  0  0  0  0
    6.1925    5.6122   -0.8471 N   0  0  0  0  0
    5.8363    4.4225   -0.0326 C   0  0  0  0  0
    5.3680    3.2117   -0.8806 C   0  0  0  0  0
    6.4112    2.8565   -1.8698 N   0  0  0  0  0
    6.7331    4.0032   -2.7406 C   0  0  0  0  0
    7.1872    5.2039   -1.8777 C   0  0  0  0  0
    6.2258    1.5927   -2.4629 C   0  0  0  0  0
    6.5411    0.3950   -1.7646 C   0  0  0  0  0
    6.3413   -0.8594   -2.3691 C   0  0  0  0  0
    5.8425   -0.9436   -3.6699 C   0  0  0  0  0
    5.5416    0.2173   -4.3727 C   0  0  0  0  0
    5.7297    1.4660   -3.7742 C   0  0  0  0  0
    6.6951   -2.3531   -1.5668 Cl  0  0  0  0  0
    7.2453    0.4802   -0.1709 Cl  0  0  0  0  0
    2.5739   15.1442    9.9193 H   0  0  0  0  0
    3.9041   12.5315    6.5646 H   0  0  0  0  0
    1.2499    9.4569    5.0948 H   0  0  0  0  0
   -0.4747   10.1765    6.6979 H   0  0  0  0  0
   -0.0325   12.0491    8.2512 H   0  0  0  0  0
    2.3602   10.0444    3.3082 H   0  0  0  0  0
    5.2015    9.2210    3.0324 H   0  0  0  0  0
    4.4707   10.3891    1.9176 H   0  0  0  0  0
    2.7237    8.7014    1.2921 H   0  0  0  0  0
    3.4362    7.5327    2.3890 H   0  0  0  0  0
    4.8106    8.7211   -0.0830 H   0  0  0  0  0
    4.0200    7.1498    0.0039 H   0  0  0  0  0
    5.6626    6.4754    1.8309 H   0  0  0  0  0
    6.4715    8.0145    1.6199 H   0  0  0  0  0
    7.7138    6.3550    0.4287 H   0  0  0  0  0
    7.0312    7.5292   -0.6907 H   0  0  0  0  0
    5.0170    4.6746    0.6493 H   0  0  0  0  0
    6.6958    4.1130    0.5769 H   0  0  0  0  0
    5.1454    2.3814   -0.2015 H   0  0  0  0  0
    4.4338    3.4632   -1.4006 H   0  0  0  0  0
    7.5475    3.7409   -3.4270 H   0  0  0  0  0
    5.8603    4.3011   -3.3352 H   0  0  0  0  0
    8.1395    4.9416   -1.3963 H   0  0  0  0  0
    7.3798    6.0503   -2.5480 H   0  0  0  0  0
    5.6920   -1.9116   -4.1418 H   0  0  0  0  0
    5.1570    0.1548   -5.3880 H   0  0  0  0  0
    5.4646    2.3455   -4.3545 H   0  0  0  0  0
  1  2  3  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
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 28 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL239733

>  <PubChem CID>
44436621

>  <Formula>
C24H27Cl2N3O

>  <Molecular Weight>
444.400000

>  <IUPAC Name>
N-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentyl]-3-ethynylbenzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CC1=CC(=CC=C1)C(=O)NCCCCCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl

>  <Isomeric SMILES>
C#CC1=CC(=CC=C1)C(=O)NCCCCCN2CCN(CC2)C3=C(C(=CC=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C24H27Cl2N3O/c1-2-19-8-6-9-20(18-19)24(30)27-12-4-3-5-13-28-14-16-29(17-15-28)22-11-7-10-21(25)23(22)26/h1,6-11,18H,3-5,12-17H2,(H,27,30)

>  <InChI Key>
BHVASJSYMURYLK-UHFFFAOYSA-N

