
 CHEMBL53675

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.0193    0.7436   -5.9414 C   0  0  0  0  0
    7.4546    0.7079   -5.4341 C   0  0  0  0  0
    7.6202    1.4022   -4.1115 C   0  0  0  0  0
    8.2231    2.5865   -3.9708 C   0  0  0  0  0
    8.3753    3.1598   -2.7469 N   0  0  0  0  0
    7.9403    2.6093   -1.5735 C   0  0  0  0  0
    8.1519    3.1978   -0.5150 O   0  0  0  0  0
    7.2943    1.3886   -1.6793 N   0  0  0  0  0
    7.1326    0.7127   -2.8815 C   0  0  0  0  0
    6.6287   -0.4054   -2.9710 O   0  0  0  0  0
    6.7932    0.7599   -0.4587 C   0  0  0  0  0
    7.6907   -0.3693    0.0655 C   0  0  0  0  0
    9.0634    0.1333    0.5305 C   0  0  0  0  0
    9.9089   -0.9222    1.1224 N   0  0  0  0  0
   10.2286   -2.0259    0.1981 C   0  0  0  0  0
   10.9981   -1.5959   -1.0627 C   0  0  0  0  0
   12.2151   -0.7888   -0.7909 N   0  0  0  0  0
   12.1557    0.1062    0.3961 C   0  0  0  0  0
   11.2129   -0.3628    1.5357 C   0  0  0  0  0
   12.9390   -0.3166   -1.9233 C   0  0  0  0  0
   14.0862    0.5325   -1.8574 C   0  0  0  0  0
   14.7587    0.9355   -3.0279 C   0  0  0  0  0
   14.3041    0.5384   -4.2735 C   0  0  0  0  0
   13.2056   -0.2844   -4.3878 C   0  0  0  0  0
   12.5502   -0.7144   -3.2301 C   0  0  0  0  0
   14.9476    0.9459   -5.3745 F   0  0  0  0  0
   14.5924    0.8953   -0.6275 O   0  0  0  0  0
   15.2075    2.1925   -0.5559 C   0  0  0  0  0
   15.2255    2.7362    0.8678 C   0  0  0  0  0
   16.4030    2.4798    1.4798 F   0  0  0  0  0
   15.0664    4.0829    0.8559 F   0  0  0  0  0
   14.2392    2.2280    1.6370 F   0  0  0  0  0
    5.9537    0.2497   -6.9165 H   0  0  0  0  0
    5.6671    1.7738   -6.0608 H   0  0  0  0  0
    5.3361    0.2269   -5.2598 H   0  0  0  0  0
    8.1003    1.1763   -6.1881 H   0  0  0  0  0
    7.7934   -0.3317   -5.3535 H   0  0  0  0  0
    8.6202    3.1438   -4.8143 H   0  0  0  0  0
    8.8433    4.0567   -2.6536 H   0  0  0  0  0
    6.6493    1.5135    0.3242 H   0  0  0  0  0
    5.8030    0.3425   -0.6796 H   0  0  0  0  0
    7.8049   -1.1233   -0.7198 H   0  0  0  0  0
    7.1806   -0.8557    0.9060 H   0  0  0  0  0
    9.5705    0.6272   -0.3048 H   0  0  0  0  0
    8.8966    0.9034    1.2946 H   0  0  0  0  0
    9.3178   -2.5626   -0.0895 H   0  0  0  0  0
   10.8264   -2.7722    0.7398 H   0  0  0  0  0
   11.2841   -2.5171   -1.5859 H   0  0  0  0  0
   10.3106   -1.0334   -1.7071 H   0  0  0  0  0
   13.1396    0.1559    0.8673 H   0  0  0  0  0
   11.8570    1.1137    0.0815 H   0  0  0  0  0
   11.7369   -1.1338    2.1185 H   0  0  0  0  0
   11.0600    0.4641    2.2411 H   0  0  0  0  0
   15.6576    1.5396   -3.0005 H   0  0  0  0  0
   12.8661   -0.6037   -5.3676 H   0  0  0  0  0
   11.7058   -1.3764   -3.3961 H   0  0  0  0  0
   14.6603    2.9051   -1.1846 H   0  0  0  0  0
   16.2415    2.1179   -0.9142 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  9  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
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 17 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
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 27 28  1  0  0  0
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 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL53675

>  <PubChem CID>
9891937

>  <Formula>
C21H26F4N4O3

>  <Molecular Weight>
458.458000

>  <IUPAC Name>
5-ethyl-3-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1H-pyrimidine-2,4-dione

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F

>  <Isomeric SMILES>
CCC1=CNC(=O)N(C1=O)CCCN2CCN(CC2)C3=C(C=C(C=C3)F)OCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H26F4N4O3/c1-2-15-13-26-20(31)29(19(15)30)7-3-6-27-8-10-28(11-9-27)17-5-4-16(22)12-18(17)32-14-21(23,24)25/h4-5,12-13H,2-3,6-11,14H2,1H3,(H,26,31)

>  <InChI Key>
AXOUSXBEKHBGLU-UHFFFAOYSA-N

