
 CHEMBL113653

 62 64  0  0  0  0  0  0  0  0999 V2000
    3.5556    2.4993    4.9509 C   0  0  0  0  0
    3.9390    1.8352    3.6391 C   0  0  0  0  0
    4.2620    2.8666    2.5529 C   0  0  0  0  0
    4.6602    2.1694    1.2516 C   0  0  0  0  0
    5.1316    3.1047    0.2160 N   0  0  0  0  0
    4.1376    3.8286   -0.5941 C   0  0  0  0  0
    3.6562    5.1342    0.0516 C   0  0  0  0  0
    2.7200    5.9025   -0.8691 C   0  0  0  0  0
    6.4949    3.2189   -0.1000 C   0  0  0  0  0
    7.0287    4.4975   -0.3127 C   0  0  0  0  0
    8.3851    4.6772   -0.4863 C   0  0  0  0  0
    9.2539    3.6598   -0.4052 N   0  0  0  0  0
    8.8037    2.4029   -0.2230 C   0  0  0  0  0
    7.4137    2.1210   -0.1642 C   0  0  0  0  0
    7.0254    0.7572   -0.2004 C   0  0  0  0  0
    7.9505   -0.2769   -0.0988 C   0  0  0  0  0
    9.2965    0.0282    0.0244 C   0  0  0  0  0
    9.7412    1.3605   -0.0562 C   0  0  0  0  0
   11.2008    1.6418    0.0972 C   0  0  0  0  0
   12.1513    1.1580   -0.8422 C   0  0  0  0  0
   13.5228    1.4283   -0.6646 C   0  0  0  0  0
   13.9795    2.2095    0.3977 C   0  0  0  0  0
   13.0548    2.6835    1.3259 C   0  0  0  0  0
   11.6825    2.3944    1.2057 C   0  0  0  0  0
   10.7730    2.9758    2.2622 C   0  0  0  0  0
   15.4423    2.4943    0.5608 C   0  0  0  0  0
   11.7574    0.3235   -2.0347 C   0  0  0  0  0
    8.9649    6.0475   -0.6588 C   0  0  0  0  0
    3.3172    1.7403    5.7028 H   0  0  0  0  0
    2.6774    3.1404    4.8251 H   0  0  0  0  0
    4.3781    3.1110    5.3344 H   0  0  0  0  0
    3.1128    1.1956    3.3059 H   0  0  0  0  0
    4.8041    1.1834    3.8080 H   0  0  0  0  0
    5.0735    3.5228    2.8894 H   0  0  0  0  0
    3.3781    3.4893    2.4003 H   0  0  0  0  0
    3.8122    1.5925    0.8622 H   0  0  0  0  0
    5.4249    1.4414    1.5278 H   0  0  0  0  0
    3.2702    3.1776   -0.7595 H   0  0  0  0  0
    4.5425    4.0334   -1.5938 H   0  0  0  0  0
    4.4916    5.7854    0.3207 H   0  0  0  0  0
    3.1203    4.9344    0.9809 H   0  0  0  0  0
    3.2054    6.1380   -1.8212 H   0  0  0  0  0
    2.4200    6.8451   -0.3993 H   0  0  0  0  0
    1.8139    5.3237   -1.0735 H   0  0  0  0  0
    6.4015    5.3801   -0.3030 H   0  0  0  0  0
    5.9770    0.4957   -0.3119 H   0  0  0  0  0
    7.6152   -1.3084   -0.0907 H   0  0  0  0  0
   10.0125   -0.7790    0.1667 H   0  0  0  0  0
   14.2443    1.0357   -1.3792 H   0  0  0  0  0
   13.3993    3.2917    2.1605 H   0  0  0  0  0
   10.4624    3.9861    1.9778 H   0  0  0  0  0
   11.2925    3.0416    3.2247 H   0  0  0  0  0
    9.8898    2.3553    2.4354 H   0  0  0  0  0
   15.6082    3.3546    1.2182 H   0  0  0  0  0
   15.8983    2.7322   -0.4058 H   0  0  0  0  0
   15.9479    1.6252    0.9925 H   0  0  0  0  0
   10.8463    0.7034   -2.5061 H   0  0  0  0  0
   11.6115   -0.7183   -1.7324 H   0  0  0  0  0
   12.5374    0.3421   -2.8042 H   0  0  0  0  0
    8.3406    6.6524   -1.3238 H   0  0  0  0  0
    9.9655    5.9904   -1.0988 H   0  0  0  0  0
    9.0395    6.5437    0.3135 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL113653

>  <PubChem CID>
44341765

>  <Formula>
C26H34N2

>  <Molecular Weight>
374.572000

>  <IUPAC Name>
N-butyl-2-methyl-N-propyl-8-(2,4,6-trimethylphenyl)quinolin-4-amine

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCN(CCC)C1=CC(=NC2=C1C=CC=C2C3=C(C=C(C=C3C)C)C)C

>  <Isomeric SMILES>
CCCCN(CCC)C1=CC(=NC2=C1C=CC=C2C3=C(C=C(C=C3C)C)C)C

>  <InChI Std. ID>
InChI=1S/C26H34N2/c1-7-9-14-28(13-8-2)24-17-21(6)27-26-22(24)11-10-12-23(26)25-19(4)15-18(3)16-20(25)5/h10-12,15-17H,7-9,13-14H2,1-6H3

>  <InChI Key>
BAXLMZUAHKAOIB-UHFFFAOYSA-N

