
 CHEMBL3104198

 74 76  0  0  0  0  0  0  0  0999 V2000
    4.6343    6.5707   -4.1280 C   0  0  0  0  0
    4.3392    5.4207   -3.1755 C   0  0  0  0  0
    4.1914    5.8412   -1.6984 C   0  0  0  0  0
    2.9715    6.7724   -1.5004 C   0  0  0  0  0
    2.9067    7.3679   -0.0970 C   0  0  0  0  0
    4.0465    4.5717   -0.8619 C   0  0  0  0  0
    2.9372    4.2128   -0.4450 O   0  0  0  0  0
    5.0733    3.7210   -0.5882 N   0  0  0  0  0
    6.4630    3.6983   -0.7904 C   0  0  0  0  0
    7.2396    4.7215   -1.3116 C   0  0  0  0  0
    8.6242    4.5585   -1.4492 C   0  0  0  0  0
    9.3044    3.3818   -1.0760 C   0  0  0  0  0
    8.5039    2.3594   -0.5587 C   0  0  0  0  0
    7.1165    2.5181   -0.4098 C   0  0  0  0  0
   10.6825    3.2422   -1.2677 N   0  0  0  0  0
   11.3061    1.9091   -1.2136 C   0  0  0  0  0
   12.7190    1.9372   -1.8538 C   0  0  0  0  0
   13.6119    3.0442   -1.4785 N   0  0  0  0  0
   12.8987    4.3261   -1.3720 C   0  0  0  0  0
   11.5307    4.2837   -0.6561 C   0  0  0  0  0
   14.6426    2.7940   -0.4504 C   0  0  0  0  0
   14.1350    2.6504    0.9857 C   0  0  0  0  0
   13.5534    1.4704    1.4766 C   0  0  0  0  0
   13.0951    1.3998    2.7904 C   0  0  0  0  0
   13.2096    2.4933    3.6373 C   0  0  0  0  0
   13.7842    3.6725    3.1823 C   0  0  0  0  0
   14.2433    3.7509    1.8645 C   0  0  0  0  0
   12.7657    2.4229    4.9000 F   0  0  0  0  0
   12.5351    0.2644    3.2303 F   0  0  0  0  0
   15.6102    1.6526   -0.9213 C   0  0  0  0  0
   15.4941    0.4951   -0.5018 O   0  0  0  0  0
   16.6092    1.9672   -1.8539 N   0  0  0  0  0
   17.5112    0.8977   -2.2828 C   0  0  0  0  0
   16.9550    0.1315   -3.4734 C   0  0  0  0  0
   16.7833    3.2719   -2.4975 C   0  0  0  0  0
   17.7993    4.1321   -1.7613 C   0  0  0  0  0
    9.3007    5.5794   -2.0045 F   0  0  0  0  0
    4.8676    6.1801   -5.1233 H   0  0  0  0  0
    5.4903    7.1594   -3.7845 H   0  0  0  0  0
    3.7721    7.2363   -4.2370 H   0  0  0  0  0
    5.1433    4.6846   -3.2796 H   0  0  0  0  0
    3.4261    4.9085   -3.5078 H   0  0  0  0  0
    5.0614    6.4023   -1.3571 H   0  0  0  0  0
    2.0375    6.2357   -1.7098 H   0  0  0  0  0
    3.0164    7.6116   -2.2031 H   0  0  0  0  0
    2.8761    6.5960    0.6766 H   0  0  0  0  0
    2.0070    7.9819    0.0078 H   0  0  0  0  0
    3.7748    8.0077    0.0925 H   0  0  0  0  0
    4.6968    2.9136   -0.1020 H   0  0  0  0  0
    6.8460    5.6707   -1.6369 H   0  0  0  0  0
    8.9365    1.4144   -0.2413 H   0  0  0  0  0
    6.5528    1.6831    0.0026 H   0  0  0  0  0
   10.7073    1.1832   -1.7782 H   0  0  0  0  0
   11.3622    1.5652   -0.1765 H   0  0  0  0  0
   13.1927    0.9594   -1.7183 H   0  0  0  0  0
   12.5711    2.0271   -2.9390 H   0  0  0  0  0
   13.5320    5.0943   -0.9121 H   0  0  0  0  0
   12.7230    4.6753   -2.3980 H   0  0  0  0  0
   11.6581    4.0669    0.4115 H   0  0  0  0  0
   11.0920    5.2845   -0.7200 H   0  0  0  0  0
   15.2851    3.6825   -0.4234 H   0  0  0  0  0
   13.4541    0.5867    0.8522 H   0  0  0  0  0
   13.8715    4.5216    3.8536 H   0  0  0  0  0
   14.6900    4.6843    1.5259 H   0  0  0  0  0
   17.6765    0.2027   -1.4521 H   0  0  0  0  0
   18.4852    1.3328   -2.5318 H   0  0  0  0  0
   15.9911   -0.3285   -3.2323 H   0  0  0  0  0
   17.6476   -0.6610   -3.7720 H   0  0  0  0  0
   16.8020    0.7927   -4.3326 H   0  0  0  0  0
   15.8319    3.8031   -2.5572 H   0  0  0  0  0
   17.1103    3.1108   -3.5309 H   0  0  0  0  0
   17.5033    4.2999   -0.7213 H   0  0  0  0  0
   17.8967    5.1063   -2.2508 H   0  0  0  0  0
   18.7850    3.6564   -1.7515 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3104198

>  <PubChem CID>
58870763

>  <Formula>
C28H37F3N4O2

>  <Molecular Weight>
518.625000

>  <IUPAC Name>
N-[4-[4-[2-(diethylamino)-1-(3,4-difluorophenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(CC)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(C3=CC(=C(C=C3)F)F)C(=O)N(CC)CC)F

>  <Isomeric SMILES>
CCC(CC)C(=O)NC1=CC(=C(C=C1)N2CCN(CC2)C(C3=CC(=C(C=C3)F)F)C(=O)N(CC)CC)F

>  <InChI Std. ID>
InChI=1S/C28H37F3N4O2/c1-5-19(6-2)27(36)32-21-10-12-25(24(31)18-21)34-13-15-35(16-14-34)26(28(37)33(7-3)8-4)20-9-11-22(29)23(30)17-20/h9-12,17-19,26H,5-8,13-16H2,1-4H3,(H,32,36)

>  <InChI Key>
BHTQTYWKLPJAQN-UHFFFAOYSA-N

