
 CHEMBL181006

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.7493    2.2195    3.0142 C   0  0  0  0  0
    3.4322    3.6057    2.4695 C   0  0  0  0  0
    3.8464    3.7845    1.0012 C   0  0  0  0  0
    3.3449    5.1344    0.4814 C   0  0  0  0  0
    5.2880    3.6671    0.8384 N   0  0  0  0  0
    5.8851    3.5001   -0.3939 C   0  0  0  0  0
    5.2729    3.4912   -1.4555 O   0  0  0  0  0
    7.3697    3.2986   -0.3593 C   0  0  0  0  0
    8.0637    3.2256   -1.5534 C   0  0  0  0  0
    9.4211    2.9161   -1.5210 C   0  0  0  0  0
   10.1383    2.8157   -2.7250 C   0  0  0  0  0
   11.4811    2.4476   -2.7305 C   0  0  0  0  0
   12.1163    2.1537   -1.5331 C   0  0  0  0  0
   11.4152    2.2579   -0.3285 C   0  0  0  0  0
   10.0585    2.6778   -0.2806 C   0  0  0  0  0
    9.2732    2.8521    0.8990 C   0  0  0  0  0
    7.9421    3.1466    0.8629 N   0  0  0  0  0
    9.8011    2.7256    2.2825 C   0  0  0  0  0
   11.0257    3.2992    2.6782 C   0  0  0  0  0
   11.5303    3.1335    3.9737 C   0  0  0  0  0
   10.7836    2.4218    4.9173 C   0  0  0  0  0
    9.5376    1.8898    4.5751 C   0  0  0  0  0
    9.0594    2.0423    3.2678 C   0  0  0  0  0
   11.3139    2.2332    6.2734 N   0  0  0  0  0
   10.5522    1.7576    7.1276 O   0  0  0  0  0
   12.4915    2.5541    6.4802 O   0  0  0  0  0
    3.3747    2.1259    4.0387 H   0  0  0  0  0
    4.8274    2.0336    3.0348 H   0  0  0  0  0
    3.2749    1.4413    2.4083 H   0  0  0  0  0
    3.9284    4.3569    3.0962 H   0  0  0  0  0
    2.3519    3.7714    2.5648 H   0  0  0  0  0
    3.3840    2.9940    0.3956 H   0  0  0  0  0
    3.8090    5.9644    1.0248 H   0  0  0  0  0
    2.2583    5.2147    0.5931 H   0  0  0  0  0
    3.5757    5.2665   -0.5803 H   0  0  0  0  0
    5.9085    3.6673    1.6434 H   0  0  0  0  0
    7.5393    3.3745   -2.4934 H   0  0  0  0  0
    9.6499    3.0161   -3.6776 H   0  0  0  0  0
   12.0215    2.3719   -3.6707 H   0  0  0  0  0
   13.1564    1.8362   -1.5322 H   0  0  0  0  0
   11.9456    1.9818    0.5789 H   0  0  0  0  0
   11.6102    3.8888    1.9720 H   0  0  0  0  0
   12.4962    3.5670    4.2268 H   0  0  0  0  0
    8.9314    1.3525    5.3019 H   0  0  0  0  0
    8.0884    1.6163    3.0127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  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 37  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  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 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 44  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>
CHEMBL181006

>  <PubChem CID>
44390487

>  <Formula>
C20H19N3O3

>  <Molecular Weight>
349.390000

>  <IUPAC Name>
N-butan-2-yl-1-(4-nitrophenyl)isoquinoline-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H19N3O3/c1-3-13(2)21-20(24)18-12-15-6-4-5-7-17(15)19(22-18)14-8-10-16(11-9-14)23(25)26/h4-13H,3H2,1-2H3,(H,21,24)

>  <InChI Key>
QGARIXNQARPPSF-UHFFFAOYSA-N

