
 CHEMBL1940415

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.7154    0.9481    0.0180 C   0  0  0  0  0
   -0.8280    1.0366    0.0210 C   0  0  0  0  0
   -1.4268   -0.2285   -0.4232 N   0  0  0  0  0
   -0.8952   -1.4401    0.2120 C   0  0  0  0  0
    0.6536   -1.4375    0.1953 C   0  0  0  0  0
    1.2935   -0.2115    0.7363 N   0  0  0  0  0
    1.1427   -0.1429    2.1969 C   0  0  0  0  0
    1.8637    1.0345    2.8700 C   0  0  0  0  0
    3.3665    1.0907    2.5775 C   0  0  0  0  0
    4.0059    2.2877    3.2865 C   0  0  0  0  0
    5.4884    2.3891    3.0257 C   0  0  0  0  0
    5.9644    3.0747    1.8972 C   0  0  0  0  0
    7.3360    3.1777    1.6617 C   0  0  0  0  0
    8.2296    2.5912    2.5493 C   0  0  0  0  0
    7.7778    1.8979    3.6657 C   0  0  0  0  0
    6.4068    1.7937    3.9033 C   0  0  0  0  0
    9.5462    2.6951    2.3256 F   0  0  0  0  0
   -2.8179   -0.1753   -0.5143 C   0  0  0  0  0
   -3.3868    0.9640   -0.9497 N   0  0  0  0  0
   -4.7269    0.9918   -1.0755 C   0  0  0  0  0
   -5.5380   -0.0663   -0.7637 C   0  0  0  0  0
   -4.8822   -1.1825   -0.3160 C   0  0  0  0  0
   -3.5429   -1.2623   -0.1937 N   0  0  0  0  0
    1.0508    0.8854   -1.0265 H   0  0  0  0  0
    1.1376    1.8878    0.3897 H   0  0  0  0  0
   -1.1057    1.8612   -0.6470 H   0  0  0  0  0
   -1.1803    1.2888    1.0297 H   0  0  0  0  0
   -1.2520   -1.5211    1.2468 H   0  0  0  0  0
   -1.2282   -2.3344   -0.3305 H   0  0  0  0  0
    1.0276   -2.3220    0.7253 H   0  0  0  0  0
    0.9890   -1.5561   -0.8441 H   0  0  0  0  0
    1.5550   -1.0632    2.6314 H   0  0  0  0  0
    0.0875   -0.1086    2.4917 H   0  0  0  0  0
    1.7183    0.9425    3.9542 H   0  0  0  0  0
    1.3911    1.9807    2.5824 H   0  0  0  0  0
    3.5404    1.1689    1.4977 H   0  0  0  0  0
    3.8418    0.1593    2.9099 H   0  0  0  0  0
    3.8317    2.2212    4.3680 H   0  0  0  0  0
    3.5217    3.2182    2.9628 H   0  0  0  0  0
    5.2679    3.5334    1.1990 H   0  0  0  0  0
    7.7115    3.7107    0.7946 H   0  0  0  0  0
    8.4945    1.4454    4.3431 H   0  0  0  0  0
    6.0579    1.2496    4.7783 H   0  0  0  0  0
   -5.1354    1.9248   -1.4507 H   0  0  0  0  0
   -6.6125   -0.0243   -0.8653 H   0  0  0  0  0
   -5.4255   -2.0794   -0.0343 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
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 43  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 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1940415

>  <PubChem CID>
57393083

>  <Formula>
C18H23FN4

>  <Molecular Weight>
314.408000

>  <IUPAC Name>
2-[4-[4-(4-fluorophenyl)butyl]piperazin-1-yl]pyrimidine

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCCC2=CC=C(C=C2)F)C3=NC=CC=N3

>  <Isomeric SMILES>
C1CN(CCN1CCCCC2=CC=C(C=C2)F)C3=NC=CC=N3

>  <InChI Std. ID>
InChI=1S/C18H23FN4/c19-17-7-5-16(6-8-17)4-1-2-11-22-12-14-23(15-13-22)18-20-9-3-10-21-18/h3,5-10H,1-2,4,11-15H2

>  <InChI Key>
GTBFEJIEYNPFMI-UHFFFAOYSA-N

