
 CHEMBL180833

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.9015    3.0067    4.7731 C   0  0  0  0  0
    6.0957    2.6473    3.9045 C   0  0  0  0  0
    6.3478    3.7050    2.8369 C   0  0  0  0  0
    7.4358    3.3255    1.9665 N   0  0  0  0  0
    7.5835    3.8450    0.6973 C   0  0  0  0  0
    6.7919    4.6184    0.1739 O   0  0  0  0  0
    8.7997    3.3586   -0.0282 C   0  0  0  0  0
    8.9392    3.6162   -1.3791 C   0  0  0  0  0
   10.0220    3.0562   -2.0541 C   0  0  0  0  0
   10.1845    3.2913   -3.4296 C   0  0  0  0  0
   11.2406    2.7190   -4.1341 C   0  0  0  0  0
   12.1380    1.8893   -3.4759 C   0  0  0  0  0
   11.9875    1.6454   -2.1080 C   0  0  0  0  0
   10.9430    2.2389   -1.3538 C   0  0  0  0  0
   10.7335    2.0739    0.0453 C   0  0  0  0  0
    9.6828    2.6324    0.7010 N   0  0  0  0  0
   11.6497    1.3274    0.9400 C   0  0  0  0  0
   13.0217    1.6612    0.9781 C   0  0  0  0  0
   13.9207    0.9885    1.8117 C   0  0  0  0  0
   13.4642   -0.0141    2.6587 C   0  0  0  0  0
   12.1121   -0.3477    2.6652 C   0  0  0  0  0
   11.2127    0.3082    1.8120 C   0  0  0  0  0
    9.5643   -0.2271    1.8746 Cl  0  0  0  0  0
    4.7449    2.2408    5.5390 H   0  0  0  0  0
    3.9885    3.0772    4.1731 H   0  0  0  0  0
    5.0564    3.9660    5.2770 H   0  0  0  0  0
    5.9191    1.6736    3.4316 H   0  0  0  0  0
    6.9861    2.5348    4.5346 H   0  0  0  0  0
    6.6140    4.6634    3.2954 H   0  0  0  0  0
    5.4490    3.8644    2.2312 H   0  0  0  0  0
    8.2168    2.7739    2.3161 H   0  0  0  0  0
    8.1948    4.2169   -1.8943 H   0  0  0  0  0
    9.4812    3.9250   -3.9681 H   0  0  0  0  0
   11.3532    2.9123   -5.1979 H   0  0  0  0  0
   12.9541    1.4260   -4.0247 H   0  0  0  0  0
   12.6989    0.9704   -1.6369 H   0  0  0  0  0
   13.4055    2.4640    0.3492 H   0  0  0  0  0
   14.9747    1.2572    1.8037 H   0  0  0  0  0
   14.1572   -0.5323    3.3171 H   0  0  0  0  0
   11.7594   -1.1255    3.3383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180833

>  <PubChem CID>
44390507

>  <Formula>
C19H17ClN2O

>  <Molecular Weight>
324.808000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C19H17ClN2O/c1-2-11-21-19(23)17-12-13-7-3-4-8-14(13)18(22-17)15-9-5-6-10-16(15)20/h3-10,12H,2,11H2,1H3,(H,21,23)

>  <InChI Key>
SJXGUQKJLKHEQE-UHFFFAOYSA-N

