
 CHEMBL538918

 64 66  0  0  0  0  0  0  0  0999 V2000
    4.6993    5.3822    5.4013 C   0  0  0  0  0
    4.4278    3.9010    5.1874 C   0  0  0  0  0
    5.3858    3.2484    4.1879 C   0  0  0  0  0
    6.8393    3.2218    4.6692 C   0  0  0  0  0
    7.7745    2.4609    3.7222 C   0  0  0  0  0
    7.8857    3.0373    2.3075 C   0  0  0  0  0
    8.5409    4.4200    2.2608 C   0  0  0  0  0
    8.5462    4.9696    0.8346 C   0  0  0  0  0
    9.3521    6.1801    0.7313 N   0  0  0  0  0
   10.7429    6.1598    0.5339 C   0  0  0  0  0
   11.4596    4.9670    0.4171 C   0  0  0  0  0
   12.8250    4.9998    0.1697 C   0  0  0  0  0
   13.5099    6.1492    0.0140 N   0  0  0  0  0
   12.8370    7.3060    0.0783 C   0  0  0  0  0
   11.4510    7.3794    0.3336 C   0  0  0  0  0
   10.8415    8.6619    0.3560 C   0  0  0  0  0
   11.5713    9.8372    0.1437 C   0  0  0  0  0
   12.9331    9.7362   -0.1023 C   0  0  0  0  0
   13.5463    8.4788   -0.1310 C   0  0  0  0  0
   10.8676   11.0574    0.2116 N   0  0  0  0  0
   11.3844   12.3281    0.0641 C   0  0  0  0  0
   12.5302   12.6411   -0.2205 O   0  0  0  0  0
   10.3528   13.3636    0.3334 C   0  0  0  0  0
   10.7339   14.5249    0.8838 C   0  0  0  0  0
    9.8075   15.6054    1.2581 C   0  0  0  0  0
    8.7909   15.9949    0.3702 C   0  0  0  0  0
    7.9207   17.0415    0.6880 C   0  0  0  0  0
    8.0589   17.7239    1.8935 C   0  0  0  0  0
    9.0680   17.3601    2.7839 C   0  0  0  0  0
    9.9390   16.3106    2.4698 C   0  0  0  0  0
   11.1488   15.9106    3.6433 Cl  0  0  0  0  0
   13.6073    3.7221    0.0959 C   0  0  0  0  0
    3.9152    5.8221    6.0254 H   0  0  0  0  0
    4.7167    5.9210    4.4483 H   0  0  0  0  0
    5.6552    5.5446    5.9078 H   0  0  0  0  0
    3.4042    3.7859    4.8104 H   0  0  0  0  0
    4.4727    3.3769    6.1487 H   0  0  0  0  0
    5.3103    3.7783    3.2321 H   0  0  0  0  0
    5.0495    2.2195    4.0091 H   0  0  0  0  0
    6.8793    2.7347    5.6515 H   0  0  0  0  0
    7.2131    4.2399    4.8147 H   0  0  0  0  0
    7.4304    1.4217    3.6471 H   0  0  0  0  0
    8.7741    2.4229    4.1726 H   0  0  0  0  0
    6.8999    3.0697    1.8311 H   0  0  0  0  0
    8.4906    2.3461    1.7066 H   0  0  0  0  0
    9.5611    4.3482    2.6554 H   0  0  0  0  0
    8.0052    5.1263    2.9054 H   0  0  0  0  0
    7.5171    5.2350    0.5612 H   0  0  0  0  0
    8.8586    4.2153    0.1023 H   0  0  0  0  0
    9.0617    6.9131    1.3726 H   0  0  0  0  0
   10.9824    4.0019    0.5356 H   0  0  0  0  0
    9.7711    8.7320    0.5265 H   0  0  0  0  0
   13.5563   10.6074   -0.2770 H   0  0  0  0  0
   14.6136    8.4178   -0.3300 H   0  0  0  0  0
    9.8894   10.9844    0.4569 H   0  0  0  0  0
    9.3199   13.1346    0.0987 H   0  0  0  0  0
   11.7845   14.6899    1.1242 H   0  0  0  0  0
    8.6741   15.4980   -0.5907 H   0  0  0  0  0
    7.1407   17.3301   -0.0121 H   0  0  0  0  0
    7.3871   18.5427    2.1387 H   0  0  0  0  0
    9.1746   17.8990    3.7220 H   0  0  0  0  0
   13.1204    3.0141   -0.5818 H   0  0  0  0  0
   13.6837    3.2731    1.0907 H   0  0  0  0  0
   14.6188    3.9064   -0.2784 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 31  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL538918

>  <PubChem CID>
15133407

>  <Formula>
C27H32ClN3O

>  <Molecular Weight>
450.023000

>  <IUPAC Name>
(E)-3-(2-chlorophenyl)-N-[2-methyl-4-(octylamino)quinolin-6-yl]prop-2-enamide

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCCCCNC1=CC(=NC2=C1C=C(C=C2)NC(=O)C=CC3=CC=CC=C3Cl)C

>  <Isomeric SMILES>
CCCCCCCCNC1=CC(=NC2=C1C=C(C=C2)NC(=O)/C=C/C3=CC=CC=C3Cl)C

>  <InChI Std. ID>
InChI=1S/C27H32ClN3O/c1-3-4-5-6-7-10-17-29-26-18-20(2)30-25-15-14-22(19-23(25)26)31-27(32)16-13-21-11-8-9-12-24(21)28/h8-9,11-16,18-19H,3-7,10,17H2,1-2H3,(H,29,30)(H,31,32)/b16-13+

>  <InChI Key>
CWQLRNHZQNXHEL-DTQAZKPQSA-N

