
 CHEMBL52625

 47 51  0  0  0  0  0  0  0  0999 V2000
    0.7484    1.1523   -0.4394 C   0  0  0  0  0
   -0.7951    1.0793   -0.4619 C   0  0  0  0  0
   -1.2566   -0.2466   -0.9174 N   0  0  0  0  0
   -0.6195   -1.3571   -0.1763 C   0  0  0  0  0
    0.9168   -1.2158   -0.1572 C   0  0  0  0  0
    1.4185    0.0853    0.3407 N   0  0  0  0  0
    1.2087    0.2116    1.7926 C   0  0  0  0  0
    1.9303    1.4038    2.3864 C   0  0  0  0  0
    3.3139    1.3459    2.6230 C   0  0  0  0  0
    3.9898    2.4544    3.1340 C   0  0  0  0  0
    3.2872    3.6235    3.3969 C   0  0  0  0  0
    1.9181    3.7029    3.1703 C   0  0  0  0  0
    1.2374    2.5916    2.6725 C   0  0  0  0  0
    3.9393    4.6936    3.8705 F   0  0  0  0  0
   -2.6040   -0.3950   -1.2402 C   0  0  0  0  0
   -3.3279   -1.2353   -0.5398 N   0  0  0  0  0
   -4.6912   -1.4267   -0.8451 C   0  0  0  0  0
   -5.3629   -0.7777   -1.8844 C   0  0  0  0  0
   -6.6708   -0.9598   -2.2104 N   0  0  0  0  0
   -7.3461   -1.8460   -1.4479 C   0  0  0  0  0
   -6.7827   -2.5395   -0.3860 C   0  0  0  0  0
   -5.4384   -2.3218   -0.0840 C   0  0  0  0  0
   -4.5692    0.1155   -2.6262 N   0  0  0  0  0
   -3.2370    0.3174   -2.3392 C   0  0  0  0  0
   -2.7440    1.1984   -3.2868 C   0  0  0  0  0
   -3.8170    1.5663   -4.1375 C   0  0  0  0  0
   -4.9325    0.8830   -3.7060 C   0  0  0  0  0
    1.1100    1.0807   -1.4744 H   0  0  0  0  0
    1.0659    2.1443   -0.1009 H   0  0  0  0  0
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   -1.2038    1.2837    0.5350 H   0  0  0  0  0
   -1.0085   -1.3964    0.8483 H   0  0  0  0  0
   -0.8650   -2.3096   -0.6622 H   0  0  0  0  0
    1.3549   -2.0370    0.4233 H   0  0  0  0  0
    1.2914   -1.3491   -1.1812 H   0  0  0  0  0
    1.6059   -0.6804    2.2975 H   0  0  0  0  0
    0.1469    0.2493    2.0645 H   0  0  0  0  0
    3.8679    0.4373    2.3971 H   0  0  0  0  0
    5.0586    2.4160    3.3174 H   0  0  0  0  0
    1.3932    4.6297    3.3768 H   0  0  0  0  0
    0.1676    2.6625    2.4913 H   0  0  0  0  0
   -8.3879   -1.9928   -1.7199 H   0  0  0  0  0
   -7.3751   -3.2387    0.1942 H   0  0  0  0  0
   -4.9681   -2.8508    0.7396 H   0  0  0  0  0
   -1.7193    1.5359   -3.3671 H   0  0  0  0  0
   -3.7781    2.2422   -4.9821 H   0  0  0  0  0
   -5.9482    0.8608   -4.0793 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 13  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 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
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 22 44  1  0  0  0
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 23 27  1  0  0  0
 24 25  2  0  0  0
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 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52625

>  <PubChem CID>
10666301

>  <Formula>
C21H20FN5

>  <Molecular Weight>
361.424000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=C(N=CC=C4)N5C3=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC=C(C=C2)F)C3=NC4=C(N=CC=C4)N5C3=CC=C5

>  <InChI Std. ID>
InChI=1S/C21H20FN5/c22-17-7-5-16(6-8-17)15-25-11-13-26(14-12-25)21-19-4-2-10-27(19)20-18(24-21)3-1-9-23-20/h1-10H,11-15H2

>  <InChI Key>
HSLUKGWVBNRWNC-UHFFFAOYSA-N

