
 CHEMBL3972441

 46 49  0  0  0  0  0  0  0  0999 V2000
    3.7459   -0.7078    2.6004 C   0  0  0  0  0
    2.8265    0.1126    1.8929 O   0  0  0  0  0
    3.3355    1.0358    1.0156 C   0  0  0  0  0
    2.4424    1.9970    0.5187 C   0  0  0  0  0
    2.8789    2.9716   -0.3794 C   0  0  0  0  0
    4.2046    2.9743   -0.8157 C   0  0  0  0  0
    5.1095    2.0039   -0.3640 C   0  0  0  0  0
    4.6682    1.0613    0.5802 C   0  0  0  0  0
    6.4945    2.0398   -0.8625 C   0  0  0  0  0
    7.1401    3.1542   -1.1484 N   0  0  0  0  0
    8.4052    2.7984   -1.5474 C   0  0  0  0  0
    8.5663    1.4250   -1.4648 C   0  0  0  0  0
    7.3015    0.9518   -1.1612 N   0  0  0  0  0
    6.8703   -0.4390   -1.2037 C   0  0  0  0  0
    7.6989   -1.3300   -2.1229 C   0  0  0  0  0
    8.9254   -1.7730   -1.5416 O   0  0  0  0  0
    9.7080   -0.7671   -0.8953 C   0  0  0  0  0
    9.7755    0.5556   -1.6559 C   0  0  0  0  0
    9.3934    3.7927   -1.9365 C   0  0  0  0  0
   10.3872    3.5296   -2.8816 C   0  0  0  0  0
   11.3043    4.5261   -3.2061 C   0  0  0  0  0
   11.2697    5.7595   -2.6406 N   0  0  0  0  0
   10.2769    6.0055   -1.7572 C   0  0  0  0  0
    9.3308    5.0703   -1.3797 C   0  0  0  0  0
   12.4207    4.2392   -4.1762 C   0  0  0  0  0
   12.1374    3.2303   -5.0517 F   0  0  0  0  0
    0.7839    2.0272    1.0076 Cl  0  0  0  0  0
    3.1748   -1.3186    3.3055 H   0  0  0  0  0
    4.4517   -0.1011    3.1778 H   0  0  0  0  0
    4.2709   -1.3892    1.9228 H   0  0  0  0  0
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    4.5348    3.7413   -1.5136 H   0  0  0  0  0
    5.3822    0.3523    0.9828 H   0  0  0  0  0
    6.9009   -0.8129   -0.1757 H   0  0  0  0  0
    5.8377   -0.4390   -1.5692 H   0  0  0  0  0
    7.1273   -2.2395   -2.3388 H   0  0  0  0  0
    7.9021   -0.8549   -3.0897 H   0  0  0  0  0
   10.7190   -1.1815   -0.8109 H   0  0  0  0  0
    9.3405   -0.6319    0.1294 H   0  0  0  0  0
   10.6506    1.1038   -1.2850 H   0  0  0  0  0
    9.9232    0.3690   -2.7252 H   0  0  0  0  0
   10.4491    2.5714   -3.3855 H   0  0  0  0  0
   10.2630    7.0107   -1.3456 H   0  0  0  0  0
    8.5580    5.3325   -0.6649 H   0  0  0  0  0
   13.3152    3.9462   -3.6192 H   0  0  0  0  0
   12.6496    5.1318   -4.7667 H   0  0  0  0  0
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  5  6  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3972441

>  <PubChem CID>
131636311

>  <Formula>
C20H19ClFN3O2

>  <Molecular Weight>
387.839000

>  <IUPAC Name>
3-(4-chloro-3-methoxyphenyl)-1-[2-(fluoromethyl)pyridin-4-yl]-5,6,8,9-tetrahydroimidazo[1,5-d][1,4]oxazepine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)C2=NC(=C3N2CCOCC3)C4=CC(=NC=C4)CF)Cl

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)C2=NC(=C3N2CCOCC3)C4=CC(=NC=C4)CF)Cl

>  <InChI Std. ID>
InChI=1S/C20H19ClFN3O2/c1-26-18-11-14(2-3-16(18)21)20-24-19(13-4-6-23-15(10-13)12-22)17-5-8-27-9-7-25(17)20/h2-4,6,10-11H,5,7-9,12H2,1H3

>  <InChI Key>
BCKKOUCXWSSIQF-UHFFFAOYSA-N

