
 CHEMBL55939

 61 65  0  0  0  0  0  0  0  0999 V2000
    0.8703   -0.1911   -0.1606 C   0  0  0  0  0
    2.3591   -0.3171   -0.0551 C   0  0  0  0  0
    2.9725   -1.4021    0.4453 C   0  0  0  0  0
    4.3578   -1.4870    0.5537 N   0  0  0  0  0
    5.1707   -0.4503    0.1366 C   0  0  0  0  0
    6.4633   -0.4547    0.2193 N   0  0  0  0  0
    7.0678   -1.5371    0.7993 C   0  0  0  0  0
    6.4011   -2.6121    1.2474 C   0  0  0  0  0
    4.9301   -2.6455    1.0565 C   0  0  0  0  0
    4.2946   -3.6645    1.3313 O   0  0  0  0  0
    7.0382   -3.7917    1.9319 C   0  0  0  0  0
    7.0404   -3.6347    3.4379 C   0  0  0  0  0
    5.9234   -4.0090    4.1941 C   0  0  0  0  0
    5.8762   -3.7474    5.5657 C   0  0  0  0  0
    6.9433   -3.1113    6.2190 C   0  0  0  0  0
    8.0807   -2.7857    5.4632 C   0  0  0  0  0
    8.1247   -3.0319    4.0877 C   0  0  0  0  0
    6.8543   -2.7873    7.6568 C   0  0  0  0  0
    6.7210   -3.8527    8.5733 C   0  0  0  0  0
    6.6431   -3.6306    9.9491 C   0  0  0  0  0
    6.7035   -2.3349   10.4450 C   0  0  0  0  0
    6.8376   -1.2626    9.5636 C   0  0  0  0  0
    6.9045   -1.4675    8.1706 C   0  0  0  0  0
    7.0208   -0.2839    7.3252 C   0  0  0  0  0
    6.3730   -0.0829    6.1647 N   0  0  0  0  0
    6.8683    1.1106    5.8175 N   0  0  0  0  0
    7.7027    1.6798    6.6941 N   0  0  0  0  0
    7.8064    0.7942    7.6754 N   0  0  0  0  0
    8.4462   -1.5198    0.9783 O   0  0  0  0  0
    9.1069   -0.3548    0.4791 C   0  0  0  0  0
   10.6058   -0.4588    0.7957 C   0  0  0  0  0
   11.2336   -1.6901    0.1393 C   0  0  0  0  0
   11.3313    0.8098    0.3518 C   0  0  0  0  0
    4.4998    0.7452   -0.4436 C   0  0  0  0  0
    3.1639    0.7908   -0.5200 C   0  0  0  0  0
    0.5163    0.6702    0.4160 H   0  0  0  0  0
    0.3583   -1.0796    0.2243 H   0  0  0  0  0
    0.5675   -0.0587   -1.2043 H   0  0  0  0  0
    2.4061   -2.2603    0.7990 H   0  0  0  0  0
    8.0696   -3.9364    1.5839 H   0  0  0  0  0
    6.5325   -4.7266    1.6590 H   0  0  0  0  0
    5.0653   -4.4765    3.7149 H   0  0  0  0  0
    4.9787   -4.0144    6.1187 H   0  0  0  0  0
    8.9327   -2.3029    5.9380 H   0  0  0  0  0
    9.0012   -2.7234    3.5225 H   0  0  0  0  0
    6.6866   -4.8783    8.2079 H   0  0  0  0  0
    6.5398   -4.4717   10.6298 H   0  0  0  0  0
    6.6444   -2.1553   11.5158 H   0  0  0  0  0
    6.8773   -0.2524    9.9698 H   0  0  0  0  0
    6.6256    1.5612    4.9407 H   0  0  0  0  0
    8.7009    0.5396    0.9688 H   0  0  0  0  0
    8.9571   -0.2768   -0.6053 H   0  0  0  0  0
   10.7243   -0.5705    1.8814 H   0  0  0  0  0
   11.1210   -1.6597   -0.9497 H   0  0  0  0  0
   10.7697   -2.6126    0.5032 H   0  0  0  0  0
   12.3034   -1.7472    0.3676 H   0  0  0  0  0
   11.2420    0.9607   -0.7294 H   0  0  0  0  0
   12.3965    0.7565    0.5996 H   0  0  0  0  0
   10.9157    1.6907    0.8522 H   0  0  0  0  0
    5.1317    1.5549   -0.7842 H   0  0  0  0  0
    2.6679    1.6607   -0.9381 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 35  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  2  0  0  0
 34 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL55939

>  <PubChem CID>
44298545

>  <Formula>
C27H26N6O2

>  <Molecular Weight>
466.545000

>  <IUPAC Name>
7-methyl-2-(2-methylpropoxy)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CN2C(=NC(=C(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)OCC(C)C)C=C1

>  <Isomeric SMILES>
CC1=CN2C(=NC(=C(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)OCC(C)C)C=C1

>  <InChI Std. ID>
InChI=1S/C27H26N6O2/c1-17(2)16-35-26-23(27(34)33-15-18(3)8-13-24(33)28-26)14-19-9-11-20(12-10-19)21-6-4-5-7-22(21)25-29-31-32-30-25/h4-13,15,17H,14,16H2,1-3H3,(H,29,30,31,32)

>  <InChI Key>
FUUQBCXGSJUNAU-UHFFFAOYSA-N

