
 CHEMBL180789

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.1236    1.5568    4.0867 C   0  0  0  0  0
    5.4516    3.0151    4.3741 C   0  0  0  0  0
    5.6094    3.8604    3.0997 C   0  0  0  0  0
    5.6935    5.3422    3.4763 C   0  0  0  0  0
    6.7802    3.4530    2.3355 N   0  0  0  0  0
    7.0240    3.8873    1.0472 C   0  0  0  0  0
    6.3277    4.7003    0.4535 O   0  0  0  0  0
    8.2146    3.2599    0.3852 C   0  0  0  0  0
    8.5503    3.6423   -0.9004 C   0  0  0  0  0
    9.5792    2.9653   -1.5512 C   0  0  0  0  0
    9.9430    3.3422   -2.8549 C   0  0  0  0  0
   10.9373    2.6567   -3.5478 C   0  0  0  0  0
   11.5598    1.5675   -2.9560 C   0  0  0  0  0
   11.2074    1.1832   -1.6593 C   0  0  0  0  0
   10.2365    1.8925   -0.9026 C   0  0  0  0  0
    9.8593    1.6166    0.4463 C   0  0  0  0  0
    8.8732    2.3015    1.0865 N   0  0  0  0  0
   10.5326    0.6086    1.3089 C   0  0  0  0  0
    9.8283   -0.3339    2.0925 C   0  0  0  0  0
   10.5046   -1.2438    2.9230 C   0  0  0  0  0
   11.8976   -1.2738    2.9611 C   0  0  0  0  0
   12.6145   -0.3693    2.1777 C   0  0  0  0  0
   11.9444    0.5856    1.3950 C   0  0  0  0  0
   14.0809   -0.4449    2.1362 N   0  0  0  0  0
   14.6667    0.2534    1.2971 O   0  0  0  0  0
   14.6400   -1.2211    2.9227 O   0  0  0  0  0
    8.1033   -0.4869    2.0519 Cl  0  0  0  0  0
    4.9849    1.0116    5.0261 H   0  0  0  0  0
    5.9279    1.0675    3.5328 H   0  0  0  0  0
    4.2004    1.4689    3.5055 H   0  0  0  0  0
    6.3684    3.0636    4.9746 H   0  0  0  0  0
    4.6426    3.4278    4.9893 H   0  0  0  0  0
    4.7317    3.7192    2.4562 H   0  0  0  0  0
    6.5985    5.5513    4.0567 H   0  0  0  0  0
    4.8249    5.6435    4.0714 H   0  0  0  0  0
    5.7169    5.9814    2.5881 H   0  0  0  0  0
    7.4005    2.7257    2.6834 H   0  0  0  0  0
    7.9952    4.4373   -1.3907 H   0  0  0  0  0
    9.4504    4.1805   -3.3457 H   0  0  0  0  0
   11.2127    2.9653   -4.5533 H   0  0  0  0  0
   12.3207    1.0134   -3.5006 H   0  0  0  0  0
   11.7045    0.3069   -1.2509 H   0  0  0  0  0
    9.9419   -1.9507    3.5308 H   0  0  0  0  0
   12.3989   -2.0085    3.5884 H   0  0  0  0  0
   12.5255    1.3167    0.8315 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  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 38  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  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 27  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 45  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
CHEMBL180789

>  <PubChem CID>
44390503

>  <Formula>
C20H18ClN3O3

>  <Molecular Weight>
383.832000

>  <IUPAC Name>
N-butan-2-yl-1-(2-chloro-5-nitrophenyl)isoquinoline-3-carboxamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)NC(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

>  <Isomeric SMILES>
CCC(C)NC(=O)C1=CC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)[N+](=O)[O-])Cl

>  <InChI Std. ID>
InChI=1S/C20H18ClN3O3/c1-3-12(2)22-20(25)18-10-13-6-4-5-7-15(13)19(23-18)16-11-14(24(26)27)8-9-17(16)21/h4-12H,3H2,1-2H3,(H,22,25)

>  <InChI Key>
JOEJSBQZAAFMQL-UHFFFAOYSA-N

