
 CHEMBL213817

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.8246    0.7031    3.3684 C   0  0  0  0  0
    3.9718    1.4473    2.0430 C   0  0  0  0  0
    4.6793    0.7016    0.9868 N   0  0  0  0  0
    4.1339   -0.6484    0.7475 C   0  0  0  0  0
    2.6695   -0.7222    0.3158 C   0  0  0  0  0
    4.7641    1.4575   -0.2792 C   0  0  0  0  0
    5.5327    2.7523   -0.1964 C   0  0  0  0  0
    4.8705    3.9505    0.0104 C   0  0  0  0  0
    5.4771    5.1528    0.1166 N   0  0  0  0  0
    6.8224    5.2188   -0.0139 C   0  0  0  0  0
    7.5836    4.0527   -0.2582 C   0  0  0  0  0
    6.9192    2.8164   -0.3269 C   0  0  0  0  0
    8.9768    4.1383   -0.4274 C   0  0  0  0  0
    9.6235    5.3679   -0.3524 C   0  0  0  0  0
    8.8878    6.5163   -0.0838 C   0  0  0  0  0
    7.4943    6.4484    0.1076 C   0  0  0  0  0
    6.7499    7.7387    0.3978 C   0  0  0  0  0
    5.6414    7.5442    1.3047 N   0  0  0  0  0
    5.0556    8.5600    2.0118 C   0  0  0  0  0
    5.4653    9.7144    2.0043 O   0  0  0  0  0
    3.8495    8.1971    2.8014 C   0  0  0  0  0
    3.0119    9.2049    3.2530 C   0  0  0  0  0
    1.8869    8.9902    3.9838 N   0  0  0  0  0
    1.5615    7.7099    4.3024 C   0  0  0  0  0
    2.3648    6.6421    3.8993 C   0  0  0  0  0
    3.5168    6.8868    3.1465 C   0  0  0  0  0
    0.3385    7.5370    5.1198 C   0  0  0  0  0
   -0.4350    6.3587    5.0798 C   0  0  0  0  0
   -1.5745    6.2085    5.8785 C   0  0  0  0  0
   -1.9613    7.2382    6.7240 C   0  0  0  0  0
   -1.2357    8.4180    6.7811 C   0  0  0  0  0
   -0.0970    8.5646    5.9826 C   0  0  0  0  0
   -3.0494    7.0909    7.4899 F   0  0  0  0  0
    3.4360    1.3828    4.1340 H   0  0  0  0  0
    4.7896    0.3213    3.7185 H   0  0  0  0  0
    3.1228   -0.1337    3.2928 H   0  0  0  0  0
    4.5378    2.3563    2.2762 H   0  0  0  0  0
    2.9796    1.7690    1.7022 H   0  0  0  0  0
    4.2691   -1.2602    1.6462 H   0  0  0  0  0
    4.7464   -1.1492   -0.0136 H   0  0  0  0  0
    1.9995   -0.2781    1.0570 H   0  0  0  0  0
    2.3733   -1.7690    0.1934 H   0  0  0  0  0
    2.5028   -0.2220   -0.6435 H   0  0  0  0  0
    3.7651    1.6651   -0.6812 H   0  0  0  0  0
    5.2663    0.8395   -1.0378 H   0  0  0  0  0
    3.7882    3.9810    0.1147 H   0  0  0  0  0
    7.4828    1.9004   -0.4883 H   0  0  0  0  0
    9.5641    3.2446   -0.6261 H   0  0  0  0  0
   10.6988    5.4299   -0.4959 H   0  0  0  0  0
    9.4033    7.4723   -0.0164 H   0  0  0  0  0
    6.3529    8.1491   -0.5378 H   0  0  0  0  0
    7.4224    8.4841    0.8369 H   0  0  0  0  0
    5.1264    6.6848    1.1327 H   0  0  0  0  0
    3.2209   10.2500    3.0364 H   0  0  0  0  0
    2.1299    5.6224    4.1849 H   0  0  0  0  0
    4.1490    6.0477    2.8705 H   0  0  0  0  0
   -0.1710    5.5424    4.4123 H   0  0  0  0  0
   -2.1621    5.2964    5.8411 H   0  0  0  0  0
   -1.5534    9.2176    7.4422 H   0  0  0  0  0
    0.4643    9.4975    6.0387 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  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 41  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  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  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 54  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
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 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213817

>  <PubChem CID>
44416627

>  <Formula>
C27H27FN4O

>  <Molecular Weight>
442.538000

>  <IUPAC Name>
N-[[3-(diethylaminomethyl)quinolin-8-yl]methyl]-6-(4-fluorophenyl)pyridine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CC1=CN=C2C(=C1)C=CC=C2CNC(=O)C3=CN=C(C=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CCN(CC)CC1=CN=C2C(=C1)C=CC=C2CNC(=O)C3=CN=C(C=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C27H27FN4O/c1-3-32(4-2)18-19-14-21-6-5-7-22(26(21)30-15-19)16-31-27(33)23-10-13-25(29-17-23)20-8-11-24(28)12-9-20/h5-15,17H,3-4,16,18H2,1-2H3,(H,31,33)

>  <InChI Key>
AJBOEHICNNVRON-UHFFFAOYSA-N

