
 CHEMBL1289163

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.0943   -3.9461   -3.2683 C   0  0  0  0  0
    4.7759   -2.8949   -2.4459 C   0  0  0  0  0
    5.0283   -3.2001   -1.1536 N   0  0  0  0  0
    5.6483   -2.2905   -0.3812 C   0  0  0  0  0
    6.0655   -1.0229   -0.8483 C   0  0  0  0  0
    5.7868   -0.7469   -2.2022 C   0  0  0  0  0
    5.1536   -1.6880   -3.0104 C   0  0  0  0  0
    6.7080   -0.1015    0.0397 C   0  0  0  0  0
    6.9236   -0.5040    1.3685 C   0  0  0  0  0
    6.5090   -1.7524    1.8184 C   0  0  0  0  0
    5.8758   -2.6273    0.9417 C   0  0  0  0  0
    7.1157    1.1761   -0.4221 N   0  0  0  0  0
    8.4324    1.1323   -1.1008 C   0  0  0  0  0
    8.7673    2.5187   -1.7100 C   0  0  0  0  0
    8.7185    3.6633   -0.7639 N   0  0  0  0  0
    7.3814    3.6378   -0.1112 C   0  0  0  0  0
    7.0011    2.2886    0.5482 C   0  0  0  0  0
    9.7937    3.6242    0.2460 C   0  0  0  0  0
   11.2003    3.8551   -0.3355 C   0  0  0  0  0
   12.2541    3.8115    0.7536 C   0  0  0  0  0
   12.7630    2.5522    1.1015 C   0  0  0  0  0
   13.7118    2.3960    2.0990 C   0  0  0  0  0
   14.1760    3.5146    2.7857 C   0  0  0  0  0
   13.6882    4.7967    2.4826 C   0  0  0  0  0
   12.7154    4.9457    1.4617 C   0  0  0  0  0
   12.2097    6.2925    1.1812 C   0  0  0  0  0
   12.6686    7.3515    1.8528 C   0  0  0  0  0
   13.6910    7.2278    2.9117 C   0  0  0  0  0
   14.0613    8.2512    3.4830 O   0  0  0  0  0
   14.1567    5.9503    3.1912 N   0  0  0  0  0
   15.1522    5.8065    4.2423 C   0  0  0  0  0
   12.3163    1.4564    0.4693 F   0  0  0  0  0
    3.3857   -3.4945   -3.9700 H   0  0  0  0  0
    3.5329   -4.6318   -2.6248 H   0  0  0  0  0
    4.8360   -4.5232   -3.8281 H   0  0  0  0  0
    6.0602    0.2146   -2.6290 H   0  0  0  0  0
    4.9524   -1.4694   -4.0534 H   0  0  0  0  0
    7.4332    0.1401    2.0773 H   0  0  0  0  0
    6.6787   -2.0473    2.8505 H   0  0  0  0  0
    5.5483   -3.6004    1.2990 H   0  0  0  0  0
    8.4256    0.4000   -1.9167 H   0  0  0  0  0
    9.2169    0.8296   -0.3964 H   0  0  0  0  0
    9.7358    2.4742   -2.2179 H   0  0  0  0  0
    8.0409    2.7259   -2.5084 H   0  0  0  0  0
    7.3146    4.4398    0.6345 H   0  0  0  0  0
    6.6289    3.8805   -0.8730 H   0  0  0  0  0
    7.6541    2.1335    1.4140 H   0  0  0  0  0
    5.9687    2.3555    0.9122 H   0  0  0  0  0
    9.7805    2.6858    0.8125 H   0  0  0  0  0
    9.6074    4.4214    0.9784 H   0  0  0  0  0
   11.2429    4.7964   -0.8931 H   0  0  0  0  0
   11.4474    3.0846   -1.0754 H   0  0  0  0  0
   14.0820    1.4039    2.3383 H   0  0  0  0  0
   14.9193    3.3526    3.5602 H   0  0  0  0  0
   11.4514    6.4435    0.4231 H   0  0  0  0  0
   12.3093    8.3546    1.6571 H   0  0  0  0  0
   15.4158    6.7677    4.6928 H   0  0  0  0  0
   16.0659    5.3734    3.8230 H   0  0  0  0  0
   14.7537    5.1657    5.0354 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
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 14 15  1  0  0  0
 14 43  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1289163

>  <PubChem CID>
52943861

>  <Formula>
C26H27FN4O

>  <Molecular Weight>
430.527000

>  <IUPAC Name>
6-fluoro-1-methyl-5-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]quinolin-2-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C(C=CC5=C4C=CC(=O)N5C)F

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C(C=CC5=C4C=CC(=O)N5C)F

>  <InChI Std. ID>
InChI=1S/C26H27FN4O/c1-18-6-7-21-23(28-18)4-3-5-25(21)31-16-14-30(15-17-31)13-12-19-20-8-11-26(32)29(2)24(20)10-9-22(19)27/h3-11H,12-17H2,1-2H3

>  <InChI Key>
ATIOXJJZTVLJHG-UHFFFAOYSA-N

