
 CHEMBL142718

 74 77  0  0  0  0  0  0  0  0999 V2000
    6.1653   -0.8332    2.6653 C   0  0  0  0  0
    4.9669   -0.2527    3.4074 C   0  0  0  0  0
    4.9375    1.2556    3.3414 C   0  0  0  0  0
    5.2210    2.1347    4.3232 C   0  0  0  0  0
    4.9374    3.6147    4.1255 C   0  0  0  0  0
    4.9410    3.9801    2.7020 N   0  0  0  0  0
    4.4705    3.0741    1.7720 C   0  0  0  0  0
    4.0905    3.3631    0.6347 O   0  0  0  0  0
    4.4715    1.7595    2.1481 N   0  0  0  0  0
    5.4493    5.2350    2.3662 C   0  0  0  0  0
    5.9779    5.9870    3.1855 O   0  0  0  0  0
    5.3900    5.5684    1.0381 N   0  0  0  0  0
    5.9435    6.7828    0.4825 C   0  0  0  0  0
    7.3067    6.5613   -0.1770 C   0  0  0  0  0
    8.4015    6.2238    0.8450 C   0  0  0  0  0
    9.7402    6.0463    0.2468 N   0  0  0  0  0
   10.2960    7.2898   -0.3411 C   0  0  0  0  0
   10.5985    8.4179    0.6733 C   0  0  0  0  0
   11.4747    7.9342    1.7626 N   0  0  0  0  0
   11.0519    6.6508    2.3618 C   0  0  0  0  0
   10.7154    5.5963    1.2768 C   0  0  0  0  0
   11.9147    8.9591    2.6225 C   0  0  0  0  0
   11.3977    9.0727    3.9307 C   0  0  0  0  0
   11.7775   10.1021    4.7983 C   0  0  0  0  0
   12.7005   11.0519    4.3882 C   0  0  0  0  0
   13.2427   10.9697    3.1089 C   0  0  0  0  0
   12.8544    9.9433    2.2211 C   0  0  0  0  0
   13.5282    9.9142    0.8857 C   0  0  0  0  0
   13.8941    8.8927    0.3220 O   0  0  0  0  0
   13.7339   11.1324    0.2862 N   0  0  0  0  0
    3.6476    4.1131    4.7921 C   0  0  0  0  0
    2.4538    3.3751    4.8005 C   0  0  0  0  0
    1.2946    3.8607    5.3977 C   0  0  0  0  0
    1.3131    5.1131    5.9886 C   0  0  0  0  0
    2.4691    5.8825    5.9916 C   0  0  0  0  0
    3.6318    5.3859    5.3966 C   0  0  0  0  0
    0.1990    5.5906    6.5579 F   0  0  0  0  0
    2.3873    2.1677    4.2247 F   0  0  0  0  0
    5.7288    1.8117    5.6873 C   0  0  0  0  0
    5.4744    2.5167    6.6566 O   0  0  0  0  0
    6.5840    0.7680    5.8204 N   0  0  0  0  0
    6.1837   -1.9221    2.7738 H   0  0  0  0  0
    7.1120   -0.4396    3.0482 H   0  0  0  0  0
    6.1190   -0.6037    1.5954 H   0  0  0  0  0
    4.9527   -0.6137    4.4398 H   0  0  0  0  0
    4.0476   -0.6510    2.9577 H   0  0  0  0  0
    5.7773    4.1445    4.5973 H   0  0  0  0  0
    4.1598    1.1262    1.4196 H   0  0  0  0  0
    4.8660    4.9498    0.4205 H   0  0  0  0  0
    6.0110    7.5546    1.2569 H   0  0  0  0  0
    5.2300    7.1314   -0.2720 H   0  0  0  0  0
    7.5576    7.4839   -0.7107 H   0  0  0  0  0
    7.2365    5.7604   -0.9231 H   0  0  0  0  0
    8.1273    5.2769    1.3261 H   0  0  0  0  0
    8.4023    6.9860    1.6315 H   0  0  0  0  0
    9.6423    7.6700   -1.1325 H   0  0  0  0  0
   11.2311    7.0264   -0.8551 H   0  0  0  0  0
   11.0643    9.2416    0.1218 H   0  0  0  0  0
    9.6620    8.8050    1.0936 H   0  0  0  0  0
   11.8600    6.2545    2.9889 H   0  0  0  0  0
   10.1689    6.7834    2.9963 H   0  0  0  0  0
   11.6432    5.3077    0.7647 H   0  0  0  0  0
   10.3504    4.6807    1.7588 H   0  0  0  0  0
   10.6582    8.3690    4.3010 H   0  0  0  0  0
   11.3475   10.1522    5.7957 H   0  0  0  0  0
   13.0077   11.8443    5.0654 H   0  0  0  0  0
   13.9988   11.6950    2.8192 H   0  0  0  0  0
   13.3422   11.9950    0.6336 H   0  0  0  0  0
   14.1497   11.1219   -0.6356 H   0  0  0  0  0
    0.3882    3.2669    5.3968 H   0  0  0  0  0
    2.4604    6.8641    6.4552 H   0  0  0  0  0
    4.5303    6.0025    5.4063 H   0  0  0  0  0
    6.9581    0.2299    5.0564 H   0  0  0  0  0
    6.9602    0.6013    6.7455 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  9  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 48  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 20 21  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
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 30 69  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 71  1  0  0  0
 36 72  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 73  1  0  0  0
 41 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142718

>  <PubChem CID>
10841851

>  <Formula>
C28H33F2N7O4

>  <Molecular Weight>
569.614000

>  <IUPAC Name>
3-N-[3-[4-(2-carbamoylphenyl)piperazin-1-yl]propyl]-4-(2,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCN(CC2)C3=CC=CC=C3C(=O)N)C4=C(C=C(C=C4)F)F)C(=O)N

>  <Isomeric SMILES>
CCC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCN(CC2)C3=CC=CC=C3C(=O)N)C4=C(C=C(C=C4)F)F)C(=O)N

>  <InChI Std. ID>
InChI=1S/C28H33F2N7O4/c1-2-21-23(26(32)39)24(18-9-8-17(29)16-20(18)30)37(28(41)34-21)27(40)33-10-5-11-35-12-14-36(15-13-35)22-7-4-3-6-19(22)25(31)38/h3-4,6-9,16,24H,2,5,10-15H2,1H3,(H2,31,38)(H2,32,39)(H,33,40)(H,34,41)

>  <InChI Key>
AVZNXYFYVNZTRE-UHFFFAOYSA-N

