
 CHEMBL179861

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.1997    2.1305    0.8170 C   0  0  0  0  0
    2.7187    2.1509    0.9139 C   0  0  0  0  0
    3.3362    3.5257    0.6131 C   0  0  0  0  0
    2.9097    4.6015    1.6074 C   0  0  0  0  0
    4.7888    3.4202    0.6043 N   0  0  0  0  0
    5.5185    3.3104   -0.5612 C   0  0  0  0  0
    5.0323    3.3844   -1.6839 O   0  0  0  0  0
    6.9882    3.0823   -0.3715 C   0  0  0  0  0
    7.8111    3.0690   -1.4850 C   0  0  0  0  0
    9.1669    2.7991   -1.3125 C   0  0  0  0  0
   10.0291    2.8023   -2.4220 C   0  0  0  0  0
   11.3816    2.5019   -2.2776 C   0  0  0  0  0
   11.8838    2.1726   -1.0260 C   0  0  0  0  0
   11.0388    2.1759    0.0867 C   0  0  0  0  0
    9.6661    2.5202   -0.0202 C   0  0  0  0  0
    8.7470    2.6108    1.0656 C   0  0  0  0  0
    7.4263    2.8965    0.8995 N   0  0  0  0  0
    9.1603    2.4991    2.4824 C   0  0  0  0  0
   10.1480    3.3739    2.9875 C   0  0  0  0  0
   10.5795    3.3114    4.3154 C   0  0  0  0  0
   10.0106    2.3886    5.1843 C   0  0  0  0  0
    9.0177    1.5263    4.7218 C   0  0  0  0  0
    8.5970    1.5740    3.3834 C   0  0  0  0  0
    7.3926    0.4264    2.9037 Cl  0  0  0  0  0
    0.8285    1.1090    0.9492 H   0  0  0  0  0
    0.8627    2.4886   -0.1609 H   0  0  0  0  0
    0.7389    2.7505    1.5915 H   0  0  0  0  0
    3.1188    1.4137    0.2060 H   0  0  0  0  0
    3.0217    1.8130    1.9128 H   0  0  0  0  0
    3.0093    3.8406   -0.3855 H   0  0  0  0  0
    3.1649    4.3190    2.6341 H   0  0  0  0  0
    1.8326    4.7877    1.5577 H   0  0  0  0  0
    3.4160    5.5486    1.3892 H   0  0  0  0  0
    5.2978    3.2472    1.4682 H   0  0  0  0  0
    7.3927    3.2561   -2.4693 H   0  0  0  0  0
    9.6505    3.0423   -3.4144 H   0  0  0  0  0
   12.0369    2.5132   -3.1450 H   0  0  0  0  0
   12.9335    1.9131   -0.9117 H   0  0  0  0  0
   11.4668    1.8970    1.0474 H   0  0  0  0  0
   10.5970    4.1215    2.3337 H   0  0  0  0  0
   11.3536    3.9892    4.6678 H   0  0  0  0  0
   10.3359    2.3415    6.2207 H   0  0  0  0  0
    8.5723    0.8117    5.4103 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  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 17  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179861

>  <PubChem CID>
11500992

>  <Formula>
C20H19ClN2O

>  <Molecular Weight>
338.835000

>  <IUPAC Name>
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H19ClN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)

>  <InChI Key>
XXSIYNJKCPZOFQ-UHFFFAOYSA-N

