
 CHEMBL2059414

 65 68  0  0  0  0  0  0  0  0999 V2000
    6.5963    1.6939    4.2399 C   0  0  0  0  0
    7.9747    1.5709    3.6092 C   0  0  0  0  0
    8.0301    0.4175    2.6048 C   0  0  0  0  0
    9.4333    0.2059    2.0350 C   0  0  0  0  0
    9.8568    1.3636    1.1480 C   0  0  0  0  0
    9.1919    1.6668    0.1618 O   0  0  0  0  0
   11.0029    2.0003    1.5962 N   0  0  0  0  0
   11.6134    3.1363    1.0248 C   0  0  0  0  0
   11.2458    3.6667   -0.2128 C   0  0  0  0  0
   11.8344    4.8411   -0.6891 C   0  0  0  0  0
   12.7874    5.5157    0.0813 C   0  0  0  0  0
   13.2133    4.9505    1.2877 C   0  0  0  0  0
   12.6308    3.7651    1.7536 C   0  0  0  0  0
   13.3478    6.8363   -0.3403 C   0  0  0  0  0
   14.4877    7.1258    0.0098 O   0  0  0  0  0
   12.4660    7.6219   -1.0616 N   0  0  0  0  0
   12.6700    8.9102   -1.6127 C   0  0  0  0  0
   11.6222    9.5213   -2.3509 C   0  0  0  0  0
   11.8082   10.7837   -2.9478 C   0  0  0  0  0
   10.8178   11.3532   -3.6661 N   0  0  0  0  0
   11.0197   12.5748   -4.2074 C   0  0  0  0  0
   12.1931   13.2999   -4.0925 C   0  0  0  0  0
   13.2269   12.7030   -3.3731 C   0  0  0  0  0
   13.0429   11.4430   -2.7806 C   0  0  0  0  0
   14.0628   10.8473   -2.0311 C   0  0  0  0  0
   13.8758    9.5924   -1.4556 C   0  0  0  0  0
   12.3236   14.6724   -4.6971 C   0  0  0  0  0
   12.8824   14.6850   -6.0524 N   0  0  0  0  0
   12.0207   14.0472   -7.0577 C   0  0  0  0  0
   12.2034   14.8465   -8.3444 C   0  0  0  0  0
   13.2611   15.8822   -8.0157 C   0  0  0  0  0
   13.1156   16.0562   -6.5175 C   0  0  0  0  0
   10.3054    8.8179   -2.6008 C   0  0  0  0  0
    6.5601    2.5620    4.9056 H   0  0  0  0  0
    6.3566    0.8038    4.8307 H   0  0  0  0  0
    5.8222    1.8185    3.4760 H   0  0  0  0  0
    8.7183    1.4160    4.3995 H   0  0  0  0  0
    8.2218    2.5155    3.1114 H   0  0  0  0  0
    7.3181    0.6080    1.7922 H   0  0  0  0  0
    7.7114   -0.5089    3.0973 H   0  0  0  0  0
    9.4451   -0.6942    1.4098 H   0  0  0  0  0
   10.1501    0.0385    2.8455 H   0  0  0  0  0
   11.3899    1.6865    2.4773 H   0  0  0  0  0
   10.5003    3.1887   -0.8418 H   0  0  0  0  0
   11.5346    5.2031   -1.6680 H   0  0  0  0  0
   13.9796    5.4461    1.8823 H   0  0  0  0  0
   12.9646    3.3649    2.7075 H   0  0  0  0  0
   11.5380    7.2453   -1.1776 H   0  0  0  0  0
   10.1650   12.9662   -4.7541 H   0  0  0  0  0
   14.1739   13.2261   -3.2649 H   0  0  0  0  0
   15.0159   11.3511   -1.8915 H   0  0  0  0  0
   14.7008    9.1744   -0.8873 H   0  0  0  0  0
   12.9769   15.2606   -4.0366 H   0  0  0  0  0
   11.3482   15.1778   -4.6673 H   0  0  0  0  0
   10.9589   14.0602   -6.7844 H   0  0  0  0  0
   12.3239   13.0043   -7.2033 H   0  0  0  0  0
   12.4980   14.2194   -9.1916 H   0  0  0  0  0
   11.2621   15.3469   -8.6048 H   0  0  0  0  0
   14.2565   15.4963   -8.2653 H   0  0  0  0  0
   13.1080   16.8171   -8.5626 H   0  0  0  0  0
   14.0166   16.4901   -6.0732 H   0  0  0  0  0
   12.2621   16.7107   -6.2989 H   0  0  0  0  0
    9.9675    8.2516   -1.7280 H   0  0  0  0  0
   10.4053    8.1430   -3.4575 H   0  0  0  0  0
    9.4915    9.5213   -2.8078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 33  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2059414

>  <PubChem CID>
23022394

>  <Formula>
C27H32N4O2

>  <Molecular Weight>
444.579000

>  <IUPAC Name>
N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-(pentanoylamino)benzamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C3=NC=C(C=C3C=C2)CN4CCCC4)C

>  <Isomeric SMILES>
CCCCC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(C3=NC=C(C=C3C=C2)CN4CCCC4)C

>  <InChI Std. ID>
InChI=1S/C27H32N4O2/c1-3-4-7-25(32)29-23-11-8-21(9-12-23)27(33)30-24-13-10-22-16-20(17-28-26(22)19(24)2)18-31-14-5-6-15-31/h8-13,16-17H,3-7,14-15,18H2,1-2H3,(H,29,32)(H,30,33)

>  <InChI Key>
FFGSJFHRDGBOBX-UHFFFAOYSA-N

