
 CHEMBL179860

 46 48  0  0  0  0  0  0  0  0999 V2000
   11.5291    0.2934   -1.1822 C   0  0  0  0  0
   10.1898    0.9783   -1.4013 C   0  0  0  0  0
   10.2569    2.4756   -1.0920 C   0  0  0  0  0
    8.9193    3.1543   -1.4000 C   0  0  0  0  0
    8.9408    4.6022   -1.1736 N   0  0  0  0  0
    9.8107    5.3923   -2.0331 C   0  0  0  0  0
    8.1151    5.1403   -0.1746 C   0  0  0  0  0
    7.3231    4.4279    0.4518 O   0  0  0  0  0
    8.1522    6.6006    0.1931 C   0  0  0  0  0
    7.0932    7.1112    0.9286 C   0  0  0  0  0
    7.1648    8.4091    1.4286 C   0  0  0  0  0
    6.1085    8.9183    2.2020 C   0  0  0  0  0
    6.1855   10.1872    2.7710 C   0  0  0  0  0
    7.3305   10.9532    2.5916 C   0  0  0  0  0
    8.3818   10.4587    1.8153 C   0  0  0  0  0
    8.3156    9.1935    1.1768 C   0  0  0  0  0
    9.3049    8.6277    0.3270 C   0  0  0  0  0
    9.2407    7.3400   -0.1228 N   0  0  0  0  0
   10.5306    9.3260   -0.1378 C   0  0  0  0  0
   11.7732    8.6740    0.0241 C   0  0  0  0  0
   12.9727    9.2492   -0.4112 C   0  0  0  0  0
   12.9658   10.5054   -1.0032 C   0  0  0  0  0
   11.7544   11.1656   -1.1966 C   0  0  0  0  0
   10.5470   10.5713   -0.8003 C   0  0  0  0  0
    9.1008   11.4172   -1.2516 Cl  0  0  0  0  0
   11.4543   -0.7707   -1.4292 H   0  0  0  0  0
   11.8489    0.3787   -0.1390 H   0  0  0  0  0
   12.3038    0.7338   -1.8181 H   0  0  0  0  0
    9.4328    0.5006   -0.7685 H   0  0  0  0  0
    9.8814    0.8284   -2.4429 H   0  0  0  0  0
   11.0578    2.9332   -1.6844 H   0  0  0  0  0
   10.5165    2.6288   -0.0374 H   0  0  0  0  0
    8.1374    2.6820   -0.7950 H   0  0  0  0  0
    8.6402    2.9949   -2.4481 H   0  0  0  0  0
   10.7468    5.5898   -1.5026 H   0  0  0  0  0
    9.3261    6.3278   -2.3206 H   0  0  0  0  0
   10.0293    4.8390   -2.9515 H   0  0  0  0  0
    6.2376    6.4790    1.1468 H   0  0  0  0  0
    5.2135    8.3217    2.3752 H   0  0  0  0  0
    5.3577   10.5679    3.3654 H   0  0  0  0  0
    7.4048   11.9324    3.0518 H   0  0  0  0  0
    9.2673   11.0824    1.7132 H   0  0  0  0  0
   11.8067    7.6860    0.4768 H   0  0  0  0  0
   13.9096    8.7082   -0.2882 H   0  0  0  0  0
   13.8947   10.9598   -1.3353 H   0  0  0  0  0
   11.7535   12.1384   -1.6874 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  7  1  0  0  0
  5  6  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 18  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 16 17  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 19 20  2  0  0  0
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 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179860

>  <PubChem CID>
11439588

>  <Formula>
C21H21ClN2O

>  <Molecular Weight>
352.862000

>  <IUPAC Name>
N-butyl-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

>  <Isomeric SMILES>
CCCCN(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O/c1-3-4-13-24(2)21(25)19-14-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-12,14H,3-4,13H2,1-2H3

>  <InChI Key>
VIXFDTGHIVQPQN-UHFFFAOYSA-N

