
 CHEMBL360981

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.3997    4.3985    1.1940 C   0  0  0  0  0
    4.1061    4.2490   -0.2925 C   0  0  0  0  0
    5.0634    5.0526   -1.1779 C   0  0  0  0  0
    6.4953    4.5757   -1.1223 C   0  0  0  0  0
    6.8402    3.2841   -1.5495 C   0  0  0  0  0
    8.1657    2.8441   -1.4950 C   0  0  0  0  0
    9.1605    3.7004   -1.0133 C   0  0  0  0  0
    8.8283    4.9995   -0.6131 C   0  0  0  0  0
    7.5034    5.4324   -0.6623 C   0  0  0  0  0
   10.5889    3.2973   -0.9653 C   0  0  0  0  0
   11.4308    4.1609   -1.1867 O   0  0  0  0  0
   10.8278    1.9779   -0.6180 N   0  0  0  0  0
   12.0858    1.3428   -0.5702 C   0  0  0  0  0
   13.2589    1.9197   -1.0377 C   0  0  0  0  0
   14.5162    1.2616   -0.9762 C   0  0  0  0  0
   14.5714   -0.0836   -0.5581 C   0  0  0  0  0
   13.3999   -0.6031    0.0152 C   0  0  0  0  0
   12.1734    0.0779   -0.0064 C   0  0  0  0  0
   15.7781   -0.8752   -0.6870 N   0  0  0  0  0
   17.0722   -0.1472   -0.9309 C   0  0  0  0  0
   16.9564    1.3645   -0.6379 C   0  0  0  0  0
   15.7688    2.0868   -1.2964 C   0  0  0  0  0
   15.6633    3.4538   -0.5314 C   0  0  0  0  0
   15.9945    2.4195   -2.7865 C   0  0  0  0  0
   15.1310    1.9789   -3.8053 C   0  0  0  0  0
   15.3103    2.3793   -5.1343 C   0  0  0  0  0
   16.3607    3.2232   -5.4790 C   0  0  0  0  0
   17.2437    3.6559   -4.4975 C   0  0  0  0  0
   17.0651    3.2548   -3.1707 C   0  0  0  0  0
   17.5603   -0.3831   -2.3774 C   0  0  0  0  0
   18.1907   -0.6249    0.0435 C   0  0  0  0  0
   15.8136   -2.2830   -0.8022 C   0  0  0  0  0
   16.8687   -2.9279   -0.8304 O   0  0  0  0  0
   14.5513   -3.0948   -0.9683 C   0  0  0  0  0
    3.6745    3.8237    1.7786 H   0  0  0  0  0
    4.3300    5.4461    1.5032 H   0  0  0  0  0
    5.3983    4.0294    1.4470 H   0  0  0  0  0
    3.0834    4.5968   -0.4813 H   0  0  0  0  0
    4.1306    3.1865   -0.5599 H   0  0  0  0  0
    5.0067    6.1129   -0.9000 H   0  0  0  0  0
    4.7274    4.9961   -2.2210 H   0  0  0  0  0
    6.0756    2.6163   -1.9415 H   0  0  0  0  0
    8.4085    1.8527   -1.8665 H   0  0  0  0  0
    9.6046    5.6795   -0.2666 H   0  0  0  0  0
    7.2679    6.4459   -0.3440 H   0  0  0  0  0
   10.0395    1.4383   -0.2848 H   0  0  0  0  0
   13.2299    2.9145   -1.4725 H   0  0  0  0  0
   13.4062   -1.5506    0.5445 H   0  0  0  0  0
   11.3029   -0.3985    0.4358 H   0  0  0  0  0
   17.9018    1.8657   -0.8864 H   0  0  0  0  0
   16.8547    1.4741    0.4545 H   0  0  0  0  0
   15.3392    3.3081    0.5072 H   0  0  0  0  0
   14.9567    4.1456   -1.0050 H   0  0  0  0  0
   16.6272    3.9747   -0.4896 H   0  0  0  0  0
   14.2900    1.3255   -3.5881 H   0  0  0  0  0
   14.6157    2.0395   -5.8986 H   0  0  0  0  0
   16.4875    3.5463   -6.5086 H   0  0  0  0  0
   18.0641    4.3194   -4.7576 H   0  0  0  0  0
   17.7687    3.6314   -2.4314 H   0  0  0  0  0
   16.7533   -0.2526   -3.1034 H   0  0  0  0  0
   17.9384   -1.4010   -2.5204 H   0  0  0  0  0
   18.3788    0.2964   -2.6394 H   0  0  0  0  0
   17.8227   -0.6517    1.0758 H   0  0  0  0  0
   19.0555    0.0491    0.0114 H   0  0  0  0  0
   18.5850   -1.6157   -0.1942 H   0  0  0  0  0
   14.1690   -3.3959    0.0103 H   0  0  0  0  0
   14.8003   -4.0159   -1.5084 H   0  0  0  0  0
   13.7995   -2.5850   -1.5712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 32  1  0  0  0
 20 21  1  0  0  0
 20 31  1  0  0  0
 20 30  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL360981

>  <PubChem CID>
11396885

>  <Formula>
C30H34N2O2

>  <Molecular Weight>
454.614000

>  <IUPAC Name>
N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)-4-propylbenzamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(C(CC3(C)C4=CC=CC=C4)(C)C)C(=O)C

>  <Isomeric SMILES>
CCCC1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N(C(CC3(C)C4=CC=CC=C4)(C)C)C(=O)C

>  <InChI Std. ID>
InChI=1S/C30H34N2O2/c1-6-10-22-13-15-23(16-14-22)28(34)31-25-17-18-27-26(19-25)30(5,24-11-8-7-9-12-24)20-29(3,4)32(27)21(2)33/h7-9,11-19H,6,10,20H2,1-5H3,(H,31,34)

>  <InChI Key>
GUHHQHLOTUGFKQ-UHFFFAOYSA-N

