
 CHEMBL3665377

 64 69  0  0  0  0  0  0  0  0999 V2000
    1.0386   -0.0038   -0.0794 C   0  0  0  0  0
    2.4755   -0.1642    0.0148 N   0  0  0  0  0
    3.1787   -1.3371   -0.1345 C   0  0  0  0  0
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    7.8595   -2.9440    1.6943 C   0  0  0  0  0
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    4.6333    0.3578    0.2609 C   0  0  0  0  0
    3.3427    0.8761    0.2864 C   0  0  0  0  0
    3.0880    2.2370    0.5433 C   0  0  0  0  0
    4.1473    3.1262    0.7926 C   0  0  0  0  0
    5.4488    2.5998    0.7601 C   0  0  0  0  0
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    3.9061    4.5408    1.0410 N   0  0  0  0  0
    4.9074    5.4881    0.8226 C   0  0  0  0  0
    4.7172    6.7999    1.0127 C   0  0  0  0  0
    3.4526    7.2963    1.4701 C   0  0  0  0  0
    2.4507    6.4387    1.6904 C   0  0  0  0  0
    2.6400    4.9722    1.5115 C   0  0  0  0  0
    1.6752    4.2730    1.8224 O   0  0  0  0  0
    3.4428    8.6583    1.6699 O   0  0  0  0  0
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    2.7817    8.7221    4.0195 C   0  0  0  0  0
    1.8311    7.9863    4.6526 N   0  0  0  0  0
    2.1413    7.5045    5.8816 C   0  0  0  0  0
    3.3480    7.7394    6.5108 C   0  0  0  0  0
    4.3073    8.5014    5.8647 C   0  0  0  0  0
    4.0248    9.0016    4.5959 C   0  0  0  0  0
    3.5961    7.2359    7.7288 F   0  0  0  0  0
    0.6194   -0.7644   -0.7394 H   0  0  0  0  0
    0.8085    0.9737   -0.5103 H   0  0  0  0  0
    0.6207   -0.0884    0.9273 H   0  0  0  0  0
    5.6991   -2.3559   -1.2387 H   0  0  0  0  0
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    4.7072   -4.3867   -0.7535 H   0  0  0  0  0
    3.0109   -3.4046    1.6263 H   0  0  0  0  0
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    2.7228   -2.9739   -1.4093 H   0  0  0  0  0
    1.4766   -2.6403   -0.2146 H   0  0  0  0  0
    7.3286   -4.1208   -0.1495 H   0  0  0  0  0
    7.3759   -2.2812    2.4232 H   0  0  0  0  0
    8.6298   -2.3794    1.1616 H   0  0  0  0  0
    9.1701   -4.7394    1.7773 H   0  0  0  0  0
    8.5651   -4.2480    3.3814 H   0  0  0  0  0
    6.9640   -5.8917    1.6109 H   0  0  0  0  0
    6.2156   -4.7343    2.7427 H   0  0  0  0  0
    2.0612    2.5794    0.5119 H   0  0  0  0  0
    6.3158    3.2137    0.9817 H   0  0  0  0  0
    6.7272    0.8789    0.4927 H   0  0  0  0  0
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    1.4688    6.7265    2.0370 H   0  0  0  0  0
    1.4607    8.9330    2.2989 H   0  0  0  0  0
    2.5625   10.2706    2.5727 H   0  0  0  0  0
    1.3766    6.9020    6.3594 H   0  0  0  0  0
    5.2649    8.6885    6.3378 H   0  0  0  0  0
    4.7687    9.5748    4.0524 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
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 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3665377

>  <PubChem CID>
58093333

>  <Formula>
C28H29FN4O2

>  <Molecular Weight>
472.564000

>  <IUPAC Name>
1-(2-cyclobutyl-6-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-[(5-fluoropyridin-2-yl)methoxy]pyridin-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(CN(CCC2)C3CCC3)C4=C1C=C(C=C4)N5C=CC(=CC5=O)OCC6=NC=C(C=C6)F

>  <Isomeric SMILES>
CN1C2=C(CN(CCC2)C3CCC3)C4=C1C=C(C=C4)N5C=CC(=CC5=O)OCC6=NC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H29FN4O2/c1-31-26-6-3-12-32(21-4-2-5-21)17-25(26)24-10-9-22(14-27(24)31)33-13-11-23(15-28(33)34)35-18-20-8-7-19(29)16-30-20/h7-11,13-16,21H,2-6,12,17-18H2,1H3

>  <InChI Key>
ADFSGWLFHKOCNT-UHFFFAOYSA-N

