
 CHEMBL92713

 53 55  0  0  0  0  0  0  0  0999 V2000
    4.8221    4.3067    3.7039 C   0  0  0  0  0
    5.5042    3.2754    3.0008 O   0  0  0  0  0
    6.7320    3.5853    2.4831 C   0  0  0  0  0
    7.3504    4.8348    2.5299 C   0  0  0  0  0
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    9.2633    3.9439    1.3441 C   0  0  0  0  0
    8.6469    2.6890    1.2792 C   0  0  0  0  0
    7.3848    2.5150    1.8616 C   0  0  0  0  0
    9.3831    1.5718    0.6186 C   0  0  0  0  0
   10.5989    1.6364    0.4752 O   0  0  0  0  0
    8.6257    0.5101    0.1697 N   0  0  0  0  0
    9.2240   -0.6372   -0.4887 C   0  0  0  0  0
    9.4443   -0.3774   -1.9754 C   0  0  0  0  0
   10.0159   -1.5947   -2.7135 C   0  0  0  0  0
    9.1894   -2.8125   -2.6335 N   0  0  0  0  0
    7.8588   -2.6679   -3.2579 C   0  0  0  0  0
    7.8618   -2.4708   -4.7903 C   0  0  0  0  0
    8.6515   -3.5136   -5.4936 N   0  0  0  0  0
    9.9509   -3.8341   -4.8532 C   0  0  0  0  0
    9.8534   -3.9499   -3.3129 C   0  0  0  0  0
    8.6300   -3.4267   -6.9027 C   0  0  0  0  0
    9.7655   -3.6616   -7.7009 C   0  0  0  0  0
    9.7287   -3.5596   -9.0992 C   0  0  0  0  0
    8.5408   -3.2360   -9.7386 C   0  0  0  0  0
    7.3900   -3.0313   -8.9919 C   0  0  0  0  0
    7.4378   -3.1382   -7.5950 C   0  0  0  0  0
    8.4927   -3.1013  -11.4516 Cl  0  0  0  0  0
    3.8729    3.8957    4.0615 H   0  0  0  0  0
    4.5916    5.1492    3.0436 H   0  0  0  0  0
    5.3951    4.6331    4.5780 H   0  0  0  0  0
    6.8805    5.6893    3.0049 H   0  0  0  0  0
    9.1012    5.9846    2.0131 H   0  0  0  0  0
   10.2526    4.0901    0.9132 H   0  0  0  0  0
    6.8996    1.5440    1.8730 H   0  0  0  0  0
    7.6188    0.5828    0.1502 H   0  0  0  0  0
    8.5392   -1.4759   -0.3296 H   0  0  0  0  0
   10.1748   -0.8731    0.0019 H   0  0  0  0  0
   10.1454    0.4584   -2.0971 H   0  0  0  0  0
    8.5104   -0.0449   -2.4441 H   0  0  0  0  0
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   10.2034   -1.3007   -3.7525 H   0  0  0  0  0
    7.2948   -1.8571   -2.7845 H   0  0  0  0  0
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    6.8110   -2.4970   -5.0959 H   0  0  0  0  0
    8.2566   -1.4775   -5.0378 H   0  0  0  0  0
   10.3166   -4.7996   -5.2251 H   0  0  0  0  0
   10.6932   -3.0667   -5.1053 H   0  0  0  0  0
    9.2963   -4.8639   -3.0663 H   0  0  0  0  0
   10.8566   -4.1003   -2.8945 H   0  0  0  0  0
   10.7238   -3.9174   -7.2602 H   0  0  0  0  0
   10.6342   -3.7353   -9.6734 H   0  0  0  0  0
    6.4485   -2.7972   -9.4805 H   0  0  0  0  0
    6.5008   -3.0110   -7.0618 H   0  0  0  0  0
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  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL92713

>  <PubChem CID>
10000302

>  <Formula>
C21H26ClN3O2

>  <Molecular Weight>
387.908000

>  <IUPAC Name>
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3-methoxybenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)C(=O)NCCCN2CCN(CC2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)C(=O)NCCCN2CCN(CC2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClN3O2/c1-27-20-5-2-4-17(16-20)21(26)23-10-3-11-24-12-14-25(15-13-24)19-8-6-18(22)7-9-19/h2,4-9,16H,3,10-15H2,1H3,(H,23,26)

>  <InChI Key>
AECUHGGFVKDBMH-UHFFFAOYSA-N

