
 CHEMBL404581

 45 48  0  0  0  0  0  0  0  0999 V2000
    2.1733    1.4703    0.0566 C   0  0  0  0  0
    1.0195    1.3578    1.0530 C   0  0  0  0  0
   -0.1808    0.6532    0.4807 C   0  0  0  0  0
   -1.4258    1.2461    0.2735 C   0  0  0  0  0
   -2.5020    0.5308   -0.1330 N   0  0  0  0  0
   -2.3364   -0.7810   -0.3639 C   0  0  0  0  0
   -1.1658   -1.4244   -0.2523 N   0  0  0  0  0
   -0.0987   -0.7008    0.1561 C   0  0  0  0  0
    1.2111   -1.4576    0.2472 C   0  0  0  0  0
    2.2556   -0.9443   -0.6517 N   0  0  0  0  0
    2.9905    0.1846   -0.0902 C   0  0  0  0  0
   -3.5541   -1.5865   -0.7429 C   0  0  0  0  0
   -4.3044   -2.1321    0.4521 C   0  0  0  0  0
   -5.3050   -1.3701    1.0734 C   0  0  0  0  0
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   -5.6646   -3.1243    2.6966 C   0  0  0  0  0
   -4.6638   -3.8855    2.0945 C   0  0  0  0  0
   -3.9840   -3.3912    0.9803 C   0  0  0  0  0
   -1.7411    2.6822    0.4574 C   0  0  0  0  0
   -0.9335    3.7064   -0.0720 C   0  0  0  0  0
   -1.2675    5.0553    0.0982 C   0  0  0  0  0
   -2.4330    5.3921    0.7709 C   0  0  0  0  0
   -3.2715    4.4110    1.2778 C   0  0  0  0  0
   -2.9244    3.0654    1.1220 C   0  0  0  0  0
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    1.3465    0.8323    1.9594 H   0  0  0  0  0
    0.7578    2.3594    1.4062 H   0  0  0  0  0
    1.5538   -1.5092    1.2884 H   0  0  0  0  0
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    3.8266    0.4006   -0.7657 H   0  0  0  0  0
    3.4408   -0.0924    0.8713 H   0  0  0  0  0
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   -5.5543   -0.3815    0.6936 H   0  0  0  0  0
   -6.7572   -1.2685    2.6617 H   0  0  0  0  0
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   -4.4090   -4.8626    2.4958 H   0  0  0  0  0
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   -0.0384    3.4639   -0.6404 H   0  0  0  0  0
   -0.6329    5.8380   -0.3029 H   0  0  0  0  0
   -4.1897    4.6908    1.7812 H   0  0  0  0  0
   -3.5959    2.3000    1.5111 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL404581

>  <PubChem CID>
16063039

>  <Formula>
C21H20FN3

>  <Molecular Weight>
333.410000

>  <IUPAC Name>
2-benzyl-4-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-c]azepine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(N=C(N=C2CNC1)CC3=CC=CC=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CC2=C(N=C(N=C2CNC1)CC3=CC=CC=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C21H20FN3/c22-17-10-8-16(9-11-17)21-18-7-4-12-23-14-19(18)24-20(25-21)13-15-5-2-1-3-6-15/h1-3,5-6,8-11,23H,4,7,12-14H2

>  <InChI Key>
AJBWPHMWHDLIKZ-UHFFFAOYSA-N

