
 CHEMBL180456

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.9481   -0.8668   -1.5076 C   0  0  0  0  0
    4.1304   -0.1447   -1.1289 N   0  0  0  0  0
    4.1196    1.2095   -0.8710 C   0  0  0  0  0
    3.1153    1.9106   -0.9167 O   0  0  0  0  0
    5.4568    1.7729   -0.4968 C   0  0  0  0  0
    5.5670    3.0991   -0.1183 C   0  0  0  0  0
    6.8054    3.5629    0.3275 C   0  0  0  0  0
    6.9450    4.8950    0.7498 C   0  0  0  0  0
    8.1618    5.3661    1.2407 C   0  0  0  0  0
    9.2501    4.5085    1.3255 C   0  0  0  0  0
    9.1271    3.1821    0.9041 C   0  0  0  0  0
    7.9133    2.6829    0.3733 C   0  0  0  0  0
    7.7065    1.3579   -0.1005 C   0  0  0  0  0
    6.4936    0.8975   -0.5074 N   0  0  0  0  0
    8.7501    0.3135   -0.1534 C   0  0  0  0  0
    8.5568   -0.8697    0.5924 C   0  0  0  0  0
    9.4864   -1.9120    0.5675 C   0  0  0  0  0
   10.6392   -1.7934   -0.2000 C   0  0  0  0  0
   10.8498   -0.6434   -0.9602 C   0  0  0  0  0
    9.9066    0.3938   -0.9536 C   0  0  0  0  0
   10.2154    1.7322   -2.0094 Cl  0  0  0  0  0
    3.1441   -1.9360   -1.4024 H   0  0  0  0  0
    2.7067   -0.6303   -2.5449 H   0  0  0  0  0
    2.1124   -0.5754   -0.8633 H   0  0  0  0  0
    5.0414   -0.5964   -1.1278 H   0  0  0  0  0
    4.6926    3.7425   -0.1407 H   0  0  0  0  0
    6.1000    5.5802    0.7064 H   0  0  0  0  0
    8.2542    6.4008    1.5627 H   0  0  0  0  0
   10.1979    4.8686    1.7183 H   0  0  0  0  0
    9.9996    2.5388    0.9962 H   0  0  0  0  0
    7.6551   -0.9853    1.1902 H   0  0  0  0  0
    9.3033   -2.8151    1.1414 H   0  0  0  0  0
   11.3667   -2.6021   -0.2223 H   0  0  0  0  0
   11.7441   -0.5678   -1.5734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 20  2  0  0  0
 19 34  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL180456

>  <PubChem CID>
44390492

>  <Formula>
C17H13ClN2O

>  <Molecular Weight>
296.754000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C17H13ClN2O/c1-19-17(21)15-10-11-6-2-3-7-12(11)16(20-15)13-8-4-5-9-14(13)18/h2-10H,1H3,(H,19,21)

>  <InChI Key>
RNPZEMQEDZGKFH-UHFFFAOYSA-N

