
 CHEMBL92901

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.5741    0.4492   -5.3624 C   0  0  0  0  0
    4.9770   -0.8669   -4.7572 C   0  0  0  0  0
    5.2687   -1.9374   -5.6095 C   0  0  0  0  0
    5.6497   -3.1539   -5.0645 C   0  0  0  0  0
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    6.7941   -6.4867    0.1449 N   0  0  0  0  0
    8.1661   -6.0555    0.4971 C   0  0  0  0  0
    8.5807   -6.3215    1.9639 C   0  0  0  0  0
    8.4336   -7.7605    2.2914 N   0  0  0  0  0
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    6.6764   -7.9199    0.5020 C   0  0  0  0  0
    9.0253   -8.1738    3.5105 C   0  0  0  0  0
    8.2961   -8.9331    4.4521 C   0  0  0  0  0
    8.8489   -9.3631    5.6623 C   0  0  0  0  0
   10.1584   -9.0418    5.9773 C   0  0  0  0  0
   10.9247   -8.3175    5.0683 C   0  0  0  0  0
   10.3880   -7.9076    3.8339 C   0  0  0  0  0
   11.1504   -7.2752    2.8789 O   0  0  0  0  0
   12.5518   -7.1806    3.0875 C   0  0  0  0  0
    5.9974   -4.3097   -5.9533 C   0  0  0  0  0
    5.1862    1.2641   -4.9639 H   0  0  0  0  0
    3.5150    0.6476   -5.1708 H   0  0  0  0  0
    4.7146    0.4476   -6.4492 H   0  0  0  0  0
    5.2130   -1.8213   -6.6881 H   0  0  0  0  0
    6.2682   -0.5755   -1.0994 H   0  0  0  0  0
    5.4278    0.8977   -0.6661 H   0  0  0  0  0
    4.6339   -2.2417   -1.0653 H   0  0  0  0  0
    6.5728   -4.4202   -1.6206 H   0  0  0  0  0
    4.7992   -4.6119   -1.5560 H   0  0  0  0  0
    4.8538   -3.7242    0.8143 H   0  0  0  0  0
    6.6001   -3.6735    0.7418 H   0  0  0  0  0
    4.7686   -6.1053    0.5152 H   0  0  0  0  0
    5.8065   -5.7201    1.8755 H   0  0  0  0  0
    8.3138   -4.9975    0.2584 H   0  0  0  0  0
    8.8619   -6.5926   -0.1624 H   0  0  0  0  0
    9.6008   -5.9504    2.0614 H   0  0  0  0  0
    7.9650   -5.7248    2.6481 H   0  0  0  0  0
    7.0901   -9.3834    2.0153 H   0  0  0  0  0
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    7.3071   -8.4889   -0.1938 H   0  0  0  0  0
    5.6527   -8.2696    0.3187 H   0  0  0  0  0
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    8.2478   -9.9466    6.3549 H   0  0  0  0  0
   10.5899   -9.3652    6.9205 H   0  0  0  0  0
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   13.0031   -8.1713    3.2003 H   0  0  0  0  0
   12.7823   -6.5369    3.9426 H   0  0  0  0  0
   12.9899   -6.7146    2.1994 H   0  0  0  0  0
    6.3740   -5.1531   -5.3652 H   0  0  0  0  0
    6.7771   -4.0209   -6.6653 H   0  0  0  0  0
    5.1121   -4.6426   -6.5029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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 10 35  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL92901

>  <PubChem CID>
44324012

>  <Formula>
C22H31N5O2

>  <Molecular Weight>
397.523000

>  <IUPAC Name>
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino]-4,6-dimethylpyridine-3-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=NC(=C1C(=O)N)NCCCN2CCN(CC2)C3=CC=CC=C3OC)C

>  <Isomeric SMILES>
CC1=CC(=NC(=C1C(=O)N)NCCCN2CCN(CC2)C3=CC=CC=C3OC)C

>  <InChI Std. ID>
InChI=1S/C22H31N5O2/c1-16-15-17(2)25-22(20(16)21(23)28)24-9-6-10-26-11-13-27(14-12-26)18-7-4-5-8-19(18)29-3/h4-5,7-8,15H,6,9-14H2,1-3H3,(H2,23,28)(H,24,25)

>  <InChI Key>
CDERFWONVHXZLJ-UHFFFAOYSA-N

