
 CHEMBL360939

 43 45  0  0  0  0  0  0  0  0999 V2000
    6.7701    1.5123   -3.7729 C   0  0  0  0  0
    5.9722    1.4216   -2.4610 C   0  0  0  0  0
    4.5228    1.0392   -2.8143 C   0  0  0  0  0
    6.5940    0.3376   -1.5698 C   0  0  0  0  0
    6.0445    2.7282   -1.7961 N   0  0  0  0  0
    5.2788    3.1155   -0.7173 C   0  0  0  0  0
    4.4007    2.4417   -0.1975 O   0  0  0  0  0
    5.5788    4.4887   -0.2056 C   0  0  0  0  0
    4.5934    5.1671    0.4867 C   0  0  0  0  0
    4.8809    6.4327    0.9904 C   0  0  0  0  0
    3.8802    7.1443    1.6707 C   0  0  0  0  0
    4.1489    8.3951    2.2234 C   0  0  0  0  0
    5.4242    8.9264    2.1291 C   0  0  0  0  0
    6.4306    8.2213    1.4597 C   0  0  0  0  0
    6.1775    6.9733    0.8257 C   0  0  0  0  0
    7.1122    6.2134    0.0637 C   0  0  0  0  0
    6.8140    4.9854   -0.4618 N   0  0  0  0  0
    8.5270    6.5934   -0.1636 C   0  0  0  0  0
    9.5306    5.6802    0.2317 C   0  0  0  0  0
   10.8909    5.9616    0.0779 C   0  0  0  0  0
   11.2875    7.1769   -0.4639 C   0  0  0  0  0
   10.3224    8.0871   -0.8915 C   0  0  0  0  0
    8.9557    7.7888   -0.7718 C   0  0  0  0  0
    7.8554    8.9290   -1.4719 Cl  0  0  0  0  0
    7.8178    1.7727   -3.5843 H   0  0  0  0  0
    6.3554    2.2857   -4.4305 H   0  0  0  0  0
    6.7525    0.5621   -4.3190 H   0  0  0  0  0
    4.0205    1.8511   -3.3514 H   0  0  0  0  0
    3.9269    0.8141   -1.9242 H   0  0  0  0  0
    4.4921    0.1446   -3.4464 H   0  0  0  0  0
    7.6363    0.5764   -1.3289 H   0  0  0  0  0
    6.5792   -0.6394   -2.0657 H   0  0  0  0  0
    6.0557    0.2379   -0.6210 H   0  0  0  0  0
    6.8163    3.3533   -2.0173 H   0  0  0  0  0
    3.6205    4.7050    0.6309 H   0  0  0  0  0
    2.8816    6.7311    1.7767 H   0  0  0  0  0
    3.3590    8.9419    2.7327 H   0  0  0  0  0
    5.6435    9.8945    2.5735 H   0  0  0  0  0
    7.4200    8.6699    1.4266 H   0  0  0  0  0
    9.2440    4.7192    0.6606 H   0  0  0  0  0
   11.6341    5.2282    0.3817 H   0  0  0  0  0
   12.3443    7.4074   -0.5740 H   0  0  0  0  0
   10.6421    9.0271   -1.3367 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  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>
CHEMBL360939

>  <PubChem CID>
44390443

>  <Formula>
C20H19ClN2O

>  <Molecular Weight>
338.835000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

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

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

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

>  <InChI Key>
PHWAQCJKEIKNQE-UHFFFAOYSA-N

