
 CHEMBL165350

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.5901    1.2353    2.8918 C   0  0  0  0  0
    2.8977    0.4600    1.6347 C   0  0  0  0  0
    2.8405    0.9931    0.4009 C   0  0  0  0  0
    3.1427    0.1006   -0.7554 C   0  0  0  0  0
    3.0844    0.5495   -1.9014 O   0  0  0  0  0
    3.4648   -1.2115   -0.4479 N   0  0  0  0  0
    3.7618   -2.1014   -1.4778 C   0  0  0  0  0
    4.0696   -3.3856   -1.2434 C   0  0  0  0  0
    4.0945   -3.8686    0.1163 C   0  0  0  0  0
    3.8182   -3.0472    1.1368 C   0  0  0  0  0
    3.4782   -1.6215    0.8745 C   0  0  0  0  0
    3.2137   -0.8514    1.8809 N   0  0  0  0  0
    4.4676   -4.5851   -2.6113 Br  0  0  0  0  0
    2.5259    2.4282    0.0604 C   0  0  0  0  0
    1.0608    2.5949   -0.3829 C   0  0  0  0  0
    0.6435    4.0020   -0.5389 N   0  0  0  0  0
   -0.8164    4.0636   -0.8456 C   0  0  0  0  0
   -1.3875    5.5062   -0.8534 C   0  0  0  0  0
   -0.3994    6.3819   -1.5083 C   0  0  0  0  0
    0.8966    6.0504   -1.8231 C   0  0  0  0  0
    1.4473    4.6898   -1.5874 C   0  0  0  0  0
    1.4733    7.2275   -2.3648 C   0  0  0  0  0
    2.7345    7.5949   -2.8674 C   0  0  0  0  0
    2.9252    8.9098   -3.3154 C   0  0  0  0  0
    1.8865    9.8438   -3.2725 C   0  0  0  0  0
    0.6226    9.4995   -2.7810 C   0  0  0  0  0
    0.4615    8.1888   -2.3375 C   0  0  0  0  0
   -0.6883    7.6661   -1.8138 O   0  0  0  0  0
    2.0542    2.1696    2.7077 H   0  0  0  0  0
    3.5175    1.4670    3.4256 H   0  0  0  0  0
    1.9533    0.6399    3.5560 H   0  0  0  0  0
    3.7315   -1.7021   -2.4887 H   0  0  0  0  0
    4.3396   -4.9092    0.3045 H   0  0  0  0  0
    3.8262   -3.3730    2.1696 H   0  0  0  0  0
    3.2100    2.7630   -0.7290 H   0  0  0  0  0
    2.7357    3.0876    0.9101 H   0  0  0  0  0
    0.4260    2.1350    0.3867 H   0  0  0  0  0
    0.8820    2.0394   -1.3126 H   0  0  0  0  0
   -1.0062    3.5928   -1.8204 H   0  0  0  0  0
   -1.3814    3.4907   -0.0995 H   0  0  0  0  0
   -2.3479    5.5280   -1.3780 H   0  0  0  0  0
   -1.5483    5.8467    0.1756 H   0  0  0  0  0
    1.4319    4.1236   -2.5270 H   0  0  0  0  0
    2.4865    4.7912   -1.2577 H   0  0  0  0  0
    3.5508    6.8800   -2.9021 H   0  0  0  0  0
    3.8989    9.2067   -3.6994 H   0  0  0  0  0
    2.0627   10.8579   -3.6246 H   0  0  0  0  0
   -0.1923   10.2111   -2.7379 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 28  1  0  0  0
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL165350

>  <PubChem CID>
44377200

>  <Formula>
C22H20BrN3O2

>  <Molecular Weight>
438.325000

>  <IUPAC Name>
7-bromo-3-[2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=O)N2C=C(C=CC2=N1)Br)CCN3CCC4=C(C3)C5=CC=CC=C5O4

>  <Isomeric SMILES>
CC1=C(C(=O)N2C=C(C=CC2=N1)Br)CCN3CCC4=C(C3)C5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H20BrN3O2/c1-14-16(22(27)26-12-15(23)6-7-21(26)24-14)8-10-25-11-9-20-18(13-25)17-4-2-3-5-19(17)28-20/h2-7,12H,8-11,13H2,1H3

>  <InChI Key>
BRKWIMBSEICBCU-UHFFFAOYSA-N

