
 CHEMBL51689

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.9056    2.1958    4.1411 C   0  0  0  0  0
    2.9242    1.9379    3.0447 C   0  0  0  0  0
    4.2190    2.7103    3.2867 C   0  0  0  0  0
    5.1680    2.4521    2.2486 O   0  0  0  0  0
    4.9956    3.1750    1.0743 C   0  0  0  0  0
    5.5684    2.6931   -0.0392 C   0  0  0  0  0
    5.4367    3.4906   -1.2830 C   0  0  0  0  0
    6.0551    3.1606   -2.2961 O   0  0  0  0  0
    4.6106    4.5996   -1.2141 N   0  0  0  0  0
    4.3740    5.3470   -2.3635 C   0  0  0  0  0
    3.6106    6.4465   -2.3455 C   0  0  0  0  0
    3.0213    6.8866   -1.1091 C   0  0  0  0  0
    3.2291    6.2020    0.0222 C   0  0  0  0  0
    4.0701    4.9710    0.0037 C   0  0  0  0  0
    4.2535    4.3252    1.1105 N   0  0  0  0  0
    6.3728    1.4222   -0.1126 C   0  0  0  0  0
    5.5415    0.2081   -0.4765 C   0  0  0  0  0
    5.0023    0.0660   -1.7602 C   0  0  0  0  0
    4.1960   -1.0297   -2.0783 C   0  0  0  0  0
    3.9230   -2.0319   -1.1341 C   0  0  0  0  0
    4.5003   -1.9044    0.1388 C   0  0  0  0  0
    5.2847   -0.7920    0.4694 C   0  0  0  0  0
    3.0750   -3.1871   -1.4980 C   0  0  0  0  0
    3.4728   -3.9756   -2.6029 C   0  0  0  0  0
    2.7369   -5.0850   -3.0223 C   0  0  0  0  0
    1.5847   -5.4452   -2.3391 C   0  0  0  0  0
    1.1713   -4.6925   -1.2405 C   0  0  0  0  0
    1.8943   -3.5584   -0.8104 C   0  0  0  0  0
    1.3597   -2.8106    0.3246 C   0  0  0  0  0
    0.7240   -3.3829    1.3666 N   0  0  0  0  0
    0.4305   -2.2950    2.0912 N   0  0  0  0  0
    0.8093   -1.1231    1.5763 N   0  0  0  0  0
    1.4002   -1.4392    0.4325 N   0  0  0  0  0
    0.9997    1.6079    3.9639 H   0  0  0  0  0
    1.6235    3.2533    4.1704 H   0  0  0  0  0
    2.3041    1.9195    5.1224 H   0  0  0  0  0
    2.4925    2.2074    2.0743 H   0  0  0  0  0
    3.1472    0.8656    2.9878 H   0  0  0  0  0
    4.6763    2.3511    4.2162 H   0  0  0  0  0
    4.0468    3.7834    3.4336 H   0  0  0  0  0
    4.8347    4.9971   -3.2842 H   0  0  0  0  0
    3.4290    7.0198   -3.2487 H   0  0  0  0  0
    2.4104    7.7833   -1.1169 H   0  0  0  0  0
    2.8056    6.4997    0.9728 H   0  0  0  0  0
    6.8807    1.2423    0.8443 H   0  0  0  0  0
    7.1952    1.5157   -0.8334 H   0  0  0  0  0
    5.1944    0.8114   -2.5285 H   0  0  0  0  0
    3.7712   -1.0895   -3.0785 H   0  0  0  0  0
    4.3307   -2.6670    0.8960 H   0  0  0  0  0
    5.6877   -0.7118    1.4768 H   0  0  0  0  0
    4.3828   -3.7236   -3.1471 H   0  0  0  0  0
    3.0692   -5.6651   -3.8795 H   0  0  0  0  0
    1.0052   -6.3075   -2.6581 H   0  0  0  0  0
    0.2615   -4.9876   -0.7191 H   0  0  0  0  0
   -0.0574   -2.3532    2.9803 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 33  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL51689

>  <PubChem CID>
44298759

>  <Formula>
C25H22N6O2

>  <Molecular Weight>
438.491000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=C(C(=O)N2C=CC=CC2=N1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCOC1=C(C(=O)N2C=CC=CC2=N1)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C25H22N6O2/c1-2-15-33-24-21(25(32)31-14-6-5-9-22(31)26-24)16-17-10-12-18(13-11-17)19-7-3-4-8-20(19)23-27-29-30-28-23/h3-14H,2,15-16H2,1H3,(H,27,28,29,30)

>  <InChI Key>
BINGVFULRMHNBF-UHFFFAOYSA-N

