
 CHEMBL3115377

 53 55  0  0  0  0  0  0  0  0999 V2000
   10.2415    9.9342    0.0030 C   0  0  0  0  0
   10.9940    8.6149   -0.0681 C   0  0  0  0  0
   10.1299    7.4537    0.4164 C   0  0  0  0  0
   10.8828    6.1259    0.3558 C   0  0  0  0  0
   10.0665    5.0640    0.8519 O   0  0  0  0  0
    9.2363    4.4072   -0.0133 C   0  0  0  0  0
    9.0463    4.6974   -1.3622 C   0  0  0  0  0
    8.1590    3.9328   -2.1246 C   0  0  0  0  0
    7.4602    2.8732   -1.5443 C   0  0  0  0  0
    7.6359    2.5659   -0.1900 C   0  0  0  0  0
    8.5203    3.3512    0.5646 C   0  0  0  0  0
    6.8595    1.4375    0.4488 C   0  0  0  0  0
    7.1520    0.0687   -0.1562 C   0  0  0  0  0
    6.4310   -0.3544   -1.0661 O   0  0  0  0  0
    8.2233   -0.6698    0.3277 N   0  0  0  0  0
    9.0996   -0.2857    1.4391 C   0  0  0  0  0
    8.8308   -1.0943    2.7158 C   0  0  0  0  0
    9.2755   -2.4850    2.5876 N   0  0  0  0  0
    8.3487   -3.3133    1.9538 C   0  0  0  0  0
    7.8989   -3.1022    0.6522 C   0  0  0  0  0
    8.4544   -2.0044   -0.2160 C   0  0  0  0  0
    6.9572   -4.0001    0.1359 C   0  0  0  0  0
    6.5222   -5.0748    0.9053 C   0  0  0  0  0
    7.0408   -5.2364    2.1867 C   0  0  0  0  0
    7.9436   -4.3558    2.7065 N   0  0  0  0  0
    6.6064   -6.4184    3.0416 C   0  0  0  0  0
    7.6454   -7.2179    3.4200 F   0  0  0  0  0
    5.9816   -6.0430    4.1951 F   0  0  0  0  0
    5.7248   -7.2503    2.4083 F   0  0  0  0  0
   10.8774   10.7533   -0.3473 H   0  0  0  0  0
    9.9361   10.1568    1.0305 H   0  0  0  0  0
    9.3446    9.9085   -0.6242 H   0  0  0  0  0
   11.9017    8.6853    0.5424 H   0  0  0  0  0
   11.3107    8.4367   -1.1023 H   0  0  0  0  0
    9.2132    7.3955   -0.1815 H   0  0  0  0  0
    9.8008    7.6318    1.4481 H   0  0  0  0  0
   11.7501    6.1825    1.0247 H   0  0  0  0  0
   11.2904    5.9103   -0.6383 H   0  0  0  0  0
    9.5606    5.5153   -1.8543 H   0  0  0  0  0
    8.0090    4.1665   -3.1759 H   0  0  0  0  0
    6.7712    2.2926   -2.1563 H   0  0  0  0  0
    8.6628    3.1524    1.6248 H   0  0  0  0  0
    5.7886    1.6384    0.3113 H   0  0  0  0  0
    6.9947    1.4114    1.5348 H   0  0  0  0  0
    8.9906    0.7727    1.6692 H   0  0  0  0  0
   10.1357   -0.4256    1.1074 H   0  0  0  0  0
    7.7739   -1.0368    3.0078 H   0  0  0  0  0
    9.4089   -0.6417    3.5298 H   0  0  0  0  0
    9.3858   -2.9188    3.5058 H   0  0  0  0  0
    9.5339   -2.1501   -0.3478 H   0  0  0  0  0
    8.0246   -2.0715   -1.2223 H   0  0  0  0  0
    6.5703   -3.8728   -0.8734 H   0  0  0  0  0
    5.8006   -5.7785    0.4989 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
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 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 25  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 53  1  0  0  0
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 26 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115377

>  <PubChem CID>
76336001

>  <Formula>
C21H24F3N3O2

>  <Molecular Weight>
407.437000

>  <IUPAC Name>
2-(3-butoxyphenyl)-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCOC1=CC=CC(=C1)CC(=O)N2CCNC3=C(C2)C=CC(=N3)C(F)(F)F

>  <Isomeric SMILES>
CCCCOC1=CC=CC(=C1)CC(=O)N2CCNC3=C(C2)C=CC(=N3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H24F3N3O2/c1-2-3-11-29-17-6-4-5-15(12-17)13-19(28)27-10-9-25-20-16(14-27)7-8-18(26-20)21(22,23)24/h4-8,12H,2-3,9-11,13-14H2,1H3,(H,25,26)

>  <InChI Key>
CUIIMTOHWFLGKE-UHFFFAOYSA-N

