
 CHEMBL1940417

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.6842    1.0635   -0.4014 C   0  0  0  0  0
   -0.8616    1.1595   -0.3647 C   0  0  0  0  0
   -1.4893   -0.0607   -0.8904 N   0  0  0  0  0
   -0.9298   -1.3338   -0.4160 C   0  0  0  0  0
    0.6142   -1.3194   -0.4723 C   0  0  0  0  0
    1.2617   -0.1669    0.1985 N   0  0  0  0  0
    1.0810   -0.1609    1.6616 C   0  0  0  0  0
    1.7494   -1.3519    2.3629 C   0  0  0  0  0
    1.6822   -1.2156    3.8844 C   0  0  0  0  0
    0.3117   -1.1911    4.2814 O   0  0  0  0  0
    0.0465   -1.0100    5.6098 C   0  0  0  0  0
    0.9949   -0.9438    6.6335 C   0  0  0  0  0
    0.5834   -0.7567    7.9567 C   0  0  0  0  0
   -0.7707   -0.6385    8.2487 C   0  0  0  0  0
   -1.7245   -0.7050    7.2425 C   0  0  0  0  0
   -1.3131   -0.8924    5.9222 C   0  0  0  0  0
   -1.1585   -0.4595    9.5176 F   0  0  0  0  0
   -2.8862   -0.0310   -0.8762 C   0  0  0  0  0
   -3.5149    1.1555   -0.7859 N   0  0  0  0  0
   -4.8614    1.1573   -0.7873 C   0  0  0  0  0
   -5.6208    0.0211   -0.8802 C   0  0  0  0  0
   -4.9053   -1.1431   -0.9740 C   0  0  0  0  0
   -3.5604   -1.1917   -0.9717 N   0  0  0  0  0
    1.0100    1.1093   -1.4494 H   0  0  0  0  0
    1.1170    1.9511    0.0765 H   0  0  0  0  0
   -1.1489    2.0286   -0.9703 H   0  0  0  0  0
   -1.1902    1.3459    0.6661 H   0  0  0  0  0
   -1.2579   -1.5385    0.6111 H   0  0  0  0  0
   -1.2683   -2.1642   -1.0488 H   0  0  0  0  0
    1.0072   -2.2660   -0.0860 H   0  0  0  0  0
    0.9199   -1.3021   -1.5278 H   0  0  0  0  0
    0.0221   -0.1219    1.9387 H   0  0  0  0  0
    1.5416    0.7537    2.0563 H   0  0  0  0  0
    2.7987   -1.4324    2.0539 H   0  0  0  0  0
    1.2411   -2.2810    2.0805 H   0  0  0  0  0
    2.1876   -0.2921    4.1915 H   0  0  0  0  0
    2.1838   -2.0795    4.3359 H   0  0  0  0  0
    2.0579   -1.0377    6.4378 H   0  0  0  0  0
    1.3112   -0.7042    8.7607 H   0  0  0  0  0
   -2.7767   -0.6120    7.4884 H   0  0  0  0  0
   -2.0551   -0.9459    5.1290 H   0  0  0  0  0
   -5.3216    2.1369   -0.7097 H   0  0  0  0  0
   -6.7003    0.0413   -0.8826 H   0  0  0  0  0
   -5.4019   -2.1054   -1.0576 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940417

>  <PubChem CID>
57396484

>  <Formula>
C17H21FN4O

>  <Molecular Weight>
316.380000

>  <IUPAC Name>
2-[4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl]pyrimidine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CCCOC2=CC=C(C=C2)F)C3=NC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCCOC2=CC=C(C=C2)F)C3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C17H21FN4O/c18-15-3-5-16(6-4-15)23-14-2-9-21-10-12-22(13-11-21)17-19-7-1-8-20-17/h1,3-8H,2,9-14H2

>  <InChI Key>
FGFQEEFTBWHCLW-UHFFFAOYSA-N

