
 CHEMBL1682855

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.9083    0.1415   -2.4274 C   0  0  0  0  0
    1.8135    0.4116   -1.2625 C   0  0  0  0  0
    2.8145    1.3857   -1.3305 C   0  0  0  0  0
    3.6823    1.5530   -0.2506 C   0  0  0  0  0
    3.5781    0.8085    0.8830 N   0  0  0  0  0
    2.5932   -0.1125    0.9338 C   0  0  0  0  0
    1.7039   -0.3513   -0.0998 C   0  0  0  0  0
    4.8278    2.5618   -0.3375 C   0  0  0  0  0
    4.4657    3.9664    0.0134 N   0  0  0  0  0
    4.1418    4.0315    1.4632 C   0  0  0  0  0
    2.8328    4.7908    1.7228 C   0  0  0  0  0
    2.5431    4.8673    3.2256 C   0  0  0  0  0
    1.3207    5.7352    3.5147 C   0  0  0  0  0
    1.0823    5.8052    4.9517 N   0  0  0  0  0
    5.6182    4.8909   -0.2997 C   0  0  0  0  0
    5.2802    6.3779   -0.0337 C   0  0  0  0  0
    4.2064    6.8666   -1.0031 C   0  0  0  0  0
    4.6881    6.7952   -2.4499 C   0  0  0  0  0
    5.6612    5.6840   -2.7371 C   0  0  0  0  0
    6.1354    4.8150   -1.7455 C   0  0  0  0  0
    7.1060    3.8908   -1.9942 N   0  0  0  0  0
    7.5972    3.8125   -3.2484 C   0  0  0  0  0
    7.1750    4.6176   -4.2890 C   0  0  0  0  0
    6.1945    5.5660   -4.0262 C   0  0  0  0  0
    0.9870    0.9268   -3.1847 H   0  0  0  0  0
   -0.1343    0.0990   -2.0995 H   0  0  0  0  0
    1.1759   -0.8114   -2.8930 H   0  0  0  0  0
    2.9390    1.9947   -2.2213 H   0  0  0  0  0
    2.5417   -0.6823    1.8571 H   0  0  0  0  0
    0.9484   -1.1230    0.0008 H   0  0  0  0  0
    5.1669    2.4944   -1.3762 H   0  0  0  0  0
    5.6614    2.2103    0.2861 H   0  0  0  0  0
    4.9619    4.4834    2.0374 H   0  0  0  0  0
    4.0283    3.0385    1.9086 H   0  0  0  0  0
    2.0030    4.2891    1.2123 H   0  0  0  0  0
    2.8848    5.8073    1.3241 H   0  0  0  0  0
    3.4159    5.2832    3.7456 H   0  0  0  0  0
    2.3860    3.8551    3.6173 H   0  0  0  0  0
    0.4350    5.3257    3.0158 H   0  0  0  0  0
    1.4803    6.7505    3.1329 H   0  0  0  0  0
    0.9105    4.8689    5.3151 H   0  0  0  0  0
    0.2336    6.3409    5.1282 H   0  0  0  0  0
    6.4650    4.6234    0.3487 H   0  0  0  0  0
    4.9624    6.5435    0.9995 H   0  0  0  0  0
    6.1849    6.9891   -0.1582 H   0  0  0  0  0
    3.9200    7.8966   -0.7624 H   0  0  0  0  0
    3.2973    6.2636   -0.9001 H   0  0  0  0  0
    5.1867    7.7443   -2.6896 H   0  0  0  0  0
    3.8198    6.7086   -3.1151 H   0  0  0  0  0
    8.3684    3.0642   -3.3977 H   0  0  0  0  0
    7.6102    4.5204   -5.2776 H   0  0  0  0  0
    5.8645    6.2305   -4.8209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
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 11 35  1  0  0  0
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 12 38  1  0  0  0
 13 14  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1682855

>  <PubChem CID>
53319745

>  <Formula>
C20H28N4

>  <Molecular Weight>
324.472000

>  <IUPAC Name>
N'-[(4-methylpyridin-2-yl)methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=NC=C1)CN(CCCCN)C2CCCC3=C2N=CC=C3

>  <Isomeric SMILES>
CC1=CC(=NC=C1)CN(CCCCN)C2CCCC3=C2N=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H28N4/c1-16-9-12-22-18(14-16)15-24(13-3-2-10-21)19-8-4-6-17-7-5-11-23-20(17)19/h5,7,9,11-12,14,19H,2-4,6,8,10,13,15,21H2,1H3

>  <InChI Key>
AOYOMCFAVFSUJS-UHFFFAOYSA-N

