
 CHEMBL2029372

 59 63  0  0  0  0  0  0  0  0999 V2000
    1.3251    0.6107   -0.1234 C   0  0  0  0  0
    2.7834    0.2161   -0.2254 C   0  0  0  0  0
    3.8156    1.1811   -0.3384 C   0  0  0  0  0
    5.1412    0.7486   -0.4121 C   0  0  0  0  0
    5.4474   -0.6109   -0.3823 C   0  0  0  0  0
    4.4307   -1.5655   -0.3035 C   0  0  0  0  0
    4.7238   -2.9362   -0.2793 C   0  0  0  0  0
    3.6968   -3.8768   -0.2196 C   0  0  0  0  0
    2.4031   -3.3856   -0.1929 C   0  0  0  0  0
    2.0874   -2.0724   -0.2025 N   0  0  0  0  0
    3.0790   -1.1605   -0.2438 C   0  0  0  0  0
    3.9601   -5.3585   -0.1576 C   0  0  0  0  0
    4.7437   -5.8683   -1.2863 N   0  0  0  0  0
    4.9794   -7.3098   -1.1632 C   0  0  0  0  0
    5.3739   -7.7415   -2.5687 C   0  0  0  0  0
    4.8776   -6.6285   -3.4837 C   0  0  0  0  0
    4.0756   -5.7065   -2.5805 C   0  0  0  0  0
    3.4749    2.5541   -0.4026 N   0  0  0  0  0
    4.3208    3.6497   -0.4069 C   0  0  0  0  0
    5.5373    3.6395   -0.2574 O   0  0  0  0  0
    3.6340    4.9675   -0.5698 C   0  0  0  0  0
    2.4479    5.1042   -1.2973 C   0  0  0  0  0
    1.8322    6.3565   -1.4137 C   0  0  0  0  0
    2.3930    7.5134   -0.8424 C   0  0  0  0  0
    3.5995    7.3566   -0.1357 C   0  0  0  0  0
    4.2115    6.1029    0.0026 C   0  0  0  0  0
    1.7473    8.8406   -0.9981 C   0  0  0  0  0
    1.0378    9.1779   -2.1698 C   0  0  0  0  0
    0.4239   10.4248   -2.3204 C   0  0  0  0  0
    0.5217   11.3624   -1.3039 C   0  0  0  0  0
    1.2155   11.0734   -0.1388 C   0  0  0  0  0
    1.8175    9.8190    0.0152 C   0  0  0  0  0
   -0.0586   12.5603   -1.4491 F   0  0  0  0  0
    1.1892    1.5461    0.4282 H   0  0  0  0  0
    0.7438   -0.1281    0.4411 H   0  0  0  0  0
    0.8937    0.7101   -1.1222 H   0  0  0  0  0
    5.9672    1.4465   -0.5037 H   0  0  0  0  0
    6.4913   -0.9144   -0.4366 H   0  0  0  0  0
    5.7566   -3.2802   -0.3138 H   0  0  0  0  0
    1.5448   -4.0515   -0.1588 H   0  0  0  0  0
    3.0091   -5.9006   -0.0734 H   0  0  0  0  0
    4.5052   -5.5489    0.7771 H   0  0  0  0  0
    4.0683   -7.8455   -0.8632 H   0  0  0  0  0
    5.7653   -7.5354   -0.4361 H   0  0  0  0  0
    6.4597   -7.8492   -2.6609 H   0  0  0  0  0
    4.9162   -8.7017   -2.8265 H   0  0  0  0  0
    5.7351   -6.0955   -3.9129 H   0  0  0  0  0
    4.2749   -7.0153   -4.3109 H   0  0  0  0  0
    4.1085   -4.6755   -2.9455 H   0  0  0  0  0
    3.0298   -6.0351   -2.5424 H   0  0  0  0  0
    2.4886    2.7607   -0.3914 H   0  0  0  0  0
    1.9940    4.2582   -1.8070 H   0  0  0  0  0
    0.8968    6.4124   -1.9671 H   0  0  0  0  0
    4.0991    8.2165    0.3076 H   0  0  0  0  0
    5.1462    6.0208    0.5568 H   0  0  0  0  0
    0.9656    8.4743   -2.9945 H   0  0  0  0  0
   -0.1215   10.6683   -3.2255 H   0  0  0  0  0
    1.2834   11.8198    0.6467 H   0  0  0  0  0
    2.3367    9.6130    0.9493 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  2  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2029372

>  <PubChem CID>
9932896

>  <Formula>
C28H26FN3O

>  <Molecular Weight>
439.534000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CC1=C(C=CC2=CC(=CN=C12)CN3CCCC3)NC(=O)C4=CC=C(C=C4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C28H26FN3O/c1-19-26(13-10-24-16-20(17-30-27(19)24)18-32-14-2-3-15-32)31-28(33)23-6-4-21(5-7-23)22-8-11-25(29)12-9-22/h4-13,16-17H,2-3,14-15,18H2,1H3,(H,31,33)

>  <InChI Key>
BSQRGMOOEUYKJQ-UHFFFAOYSA-N

