
 CHEMBL163247

 48 52  0  0  0  0  0  0  0  0999 V2000
    3.8279   -0.7271   -2.0988 C   0  0  0  0  0
    3.3178   -0.3657   -0.7260 C   0  0  0  0  0
    2.9531   -1.2717    0.1972 C   0  0  0  0  0
    2.4405   -0.7574    1.4990 C   0  0  0  0  0
    2.0325   -1.5523    2.3476 O   0  0  0  0  0
    2.4558    0.6188    1.6687 N   0  0  0  0  0
    2.0349    1.1509    2.8864 C   0  0  0  0  0
    2.0162    2.4690    3.1163 C   0  0  0  0  0
    2.4320    3.3833    2.0883 C   0  0  0  0  0
    2.8365    2.9236    0.8976 C   0  0  0  0  0
    2.8693    1.4430    0.6257 C   0  0  0  0  0
    3.2647    0.9881   -0.5218 N   0  0  0  0  0
    3.3388    4.0063   -0.3436 Cl  0  0  0  0  0
    1.5012    3.1060    4.6283 Cl  0  0  0  0  0
    3.0530   -2.7729    0.0802 C   0  0  0  0  0
    1.7099   -3.4121   -0.3163 C   0  0  0  0  0
    1.7642   -4.8860   -0.4270 N   0  0  0  0  0
    0.4747   -5.3912   -0.9851 C   0  0  0  0  0
    0.4831   -6.9151   -1.2730 C   0  0  0  0  0
    1.1034   -7.5792   -0.1142 C   0  0  0  0  0
    1.8438   -6.9663    0.8668 C   0  0  0  0  0
    2.0727   -5.4977    0.8992 C   0  0  0  0  0
    2.2291   -8.0003    1.7584 C   0  0  0  0  0
    2.9711   -8.0793    2.9507 C   0  0  0  0  0
    3.1220   -9.3283    3.5696 C   0  0  0  0  0
    2.5484  -10.4784    3.0208 C   0  0  0  0  0
    1.8085  -10.4240    1.8344 C   0  0  0  0  0
    1.6750   -9.1715    1.2391 C   0  0  0  0  0
    0.9880   -8.9106    0.0857 O   0  0  0  0  0
    3.7655   -1.7934   -2.3264 H   0  0  0  0  0
    4.8737   -0.4194   -2.2031 H   0  0  0  0  0
    3.2399   -0.2072   -2.8636 H   0  0  0  0  0
    1.7230    0.4406    3.6491 H   0  0  0  0  0
    2.4097    4.4478    2.2991 H   0  0  0  0  0
    3.4072   -3.1673    1.0398 H   0  0  0  0  0
    3.8267   -3.0644   -0.6385 H   0  0  0  0  0
    1.4275   -2.9996   -1.2945 H   0  0  0  0  0
    0.9213   -3.1151    0.3876 H   0  0  0  0  0
   -0.3435   -5.1570   -0.2897 H   0  0  0  0  0
    0.2502   -4.8796   -1.9293 H   0  0  0  0  0
   -0.5380   -7.2731   -1.4384 H   0  0  0  0  0
    1.0723   -7.1222   -2.1733 H   0  0  0  0  0
    1.4468   -5.0600    1.6867 H   0  0  0  0  0
    3.1243   -5.3212    1.1489 H   0  0  0  0  0
    3.4197   -7.1926    3.3880 H   0  0  0  0  0
    3.6934   -9.4007    4.4927 H   0  0  0  0  0
    2.6780  -11.4341    3.5242 H   0  0  0  0  0
    1.3560  -11.3050    1.3969 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  2  0  0  0
  2 12  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 14  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 29  1  0  0  0
 20 21  2  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163247

>  <PubChem CID>
44376993

>  <Formula>
C22H19Cl2N3O2

>  <Molecular Weight>
428.313000

>  <IUPAC Name>
7,9-dichloro-3-[2-(3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-2-yl)ethyl]-2-methylpyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=O)N2C=C(C=C(C2=N1)Cl)Cl)CCN3CCC4=C(C3)C5=CC=CC=C5O4

>  <Isomeric SMILES>
CC1=C(C(=O)N2C=C(C=C(C2=N1)Cl)Cl)CCN3CCC4=C(C3)C5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H19Cl2N3O2/c1-13-15(22(28)27-11-14(23)10-18(24)21(27)25-13)6-8-26-9-7-20-17(12-26)16-4-2-3-5-19(16)29-20/h2-5,10-11H,6-9,12H2,1H3

>  <InChI Key>
AKZOIEBLVQLVTR-UHFFFAOYSA-N

