
 CHEMBL82917

 50 51  0  0  0  0  0  0  0  0999 V2000
    9.5160   -4.3035   -3.0897 C   0  0  0  0  0
    9.6188   -3.1250   -2.1352 C   0  0  0  0  0
    8.5472   -2.0718   -2.4205 C   0  0  0  0  0
    8.6563   -0.8997   -1.4445 C   0  0  0  0  0
    7.5950    0.1683   -1.7170 C   0  0  0  0  0
    7.7274    1.3291   -0.7295 C   0  0  0  0  0
    6.6850    2.4182   -0.9830 C   0  0  0  0  0
    6.8678    3.5799   -0.0083 C   0  0  0  0  0
    5.9467    4.6640   -0.2847 N   0  0  0  0  0
    4.6891    4.7120    0.2820 C   0  0  0  0  0
    4.2770    3.8430    1.0446 O   0  0  0  0  0
    3.8112    5.8770   -0.0604 C   0  0  0  0  0
    2.5442    5.9423    0.5400 C   0  0  0  0  0
    1.6382    7.0006    0.2714 C   0  0  0  0  0
    2.0415    8.0252   -0.6102 C   0  0  0  0  0
    3.2963    7.9500   -1.1961 C   0  0  0  0  0
    4.1807    6.8960   -0.9368 C   0  0  0  0  0
    1.2754    9.0843   -0.9076 N   0  0  0  0  0
    0.0702    9.1968   -0.3101 C   0  0  0  0  0
   -0.4183    8.2423    0.5692 C   0  0  0  0  0
    0.3383    7.0981    0.8268 C   0  0  0  0  0
   -0.1347    6.1949    1.8012 N   0  0  0  0  0
   -0.7417   10.4164   -0.6274 C   0  0  0  0  0
   10.2963   -5.0384   -2.8684 H   0  0  0  0  0
    9.6389   -3.9797   -4.1280 H   0  0  0  0  0
    8.5453   -4.8003   -2.9961 H   0  0  0  0  0
   10.6147   -2.6756   -2.2253 H   0  0  0  0  0
    9.5194   -3.4877   -1.1054 H   0  0  0  0  0
    7.5524   -2.5267   -2.3404 H   0  0  0  0  0
    8.6548   -1.7068   -3.4491 H   0  0  0  0  0
    9.6545   -0.4515   -1.5223 H   0  0  0  0  0
    8.5482   -1.2685   -0.4171 H   0  0  0  0  0
    6.5948   -0.2740   -1.6360 H   0  0  0  0  0
    7.7030    0.5421   -2.7425 H   0  0  0  0  0
    8.7327    1.7608   -0.8098 H   0  0  0  0  0
    7.6199    0.9525    0.2952 H   0  0  0  0  0
    5.6755    2.0012   -0.8822 H   0  0  0  0  0
    6.7732    2.7848   -2.0133 H   0  0  0  0  0
    7.8776    3.9954   -0.0956 H   0  0  0  0  0
    6.7300    3.2395    1.0240 H   0  0  0  0  0
    6.2463    5.3561   -0.9517 H   0  0  0  0  0
    2.2633    5.1557    1.2370 H   0  0  0  0  0
    3.6001    8.7445   -1.8754 H   0  0  0  0  0
    5.1418    6.9185   -1.4355 H   0  0  0  0  0
   -1.3830    8.3867    1.0441 H   0  0  0  0  0
   -1.1456    6.1886    1.8978 H   0  0  0  0  0
    0.2305    5.2526    1.7054 H   0  0  0  0  0
   -1.6867   10.1290   -1.0984 H   0  0  0  0  0
   -0.2031   11.0741   -1.3175 H   0  0  0  0  0
   -0.9511   10.9809    0.2864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL82917

>  <PubChem CID>
15133396

>  <Formula>
C19H27N3O

>  <Molecular Weight>
313.445000

>  <IUPAC Name>
4-amino-2-methyl-N-octylquinoline-6-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCNC(=O)C1=CC2=C(C=C1)N=C(C=C2N)C

>  <Isomeric SMILES>
CCCCCCCCNC(=O)C1=CC2=C(C=C1)N=C(C=C2N)C

>  <InChI Std. ID>
InChI=1S/C19H27N3O/c1-3-4-5-6-7-8-11-21-19(23)15-9-10-18-16(13-15)17(20)12-14(2)22-18/h9-10,12-13H,3-8,11H2,1-2H3,(H2,20,22)(H,21,23)

>  <InChI Key>
DGLZIDKXVUTQLC-UHFFFAOYSA-N

