
 SMR000028904

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.1059   -0.2639   -0.4949 C   0  0  0  0  0
    2.3623   -0.0861    0.1489 O   0  0  0  0  0
    2.9292    1.1587    0.0285 C   0  0  0  0  0
    4.3357    1.2198    0.1030 C   0  0  0  0  0
    4.9875    2.4523   -0.0177 C   0  0  0  0  0
    4.2546    3.6285   -0.1709 C   0  0  0  0  0
    2.8466    3.5604   -0.1954 C   0  0  0  0  0
    2.1847    2.3354   -0.1002 C   0  0  0  0  0
    2.1488    4.8206   -0.3195 C   0  0  0  0  0
    0.8719    5.1270   -0.3502 N   0  0  0  0  0
    0.8776    6.5065   -0.4756 C   0  0  0  0  0
    2.1068    7.0539   -0.5481 N   0  0  0  0  0
    2.8912    5.9602   -0.4220 N   0  0  0  0  0
    4.3022    5.9795   -0.4224 C   0  0  0  0  0
    4.9602    4.8536   -0.2993 N   0  0  0  0  0
    4.9370    7.1977   -0.5612 N   0  0  0  0  0
    6.2959    7.2660   -1.0811 C   0  0  0  0  0
    6.7839    8.7158   -1.1147 C   0  0  0  0  0
    8.2036    8.8444   -1.6442 C   0  0  0  0  0
    8.1956   10.2399   -2.2124 C   0  0  0  0  0
    6.8048   10.3305   -2.8029 C   0  0  0  0  0
    5.9525    9.5016   -1.9981 O   0  0  0  0  0
   -0.3565    7.2754   -0.5099 C   0  0  0  0  0
   -1.5919    6.6431   -0.4046 C   0  0  0  0  0
   -2.7880    7.2867   -0.4131 N   0  0  0  0  0
   -2.7491    8.6309   -0.5309 C   0  0  0  0  0
   -1.5757    9.3584   -0.6443 C   0  0  0  0  0
   -0.3641    8.6680   -0.6337 C   0  0  0  0  0
    4.9936    0.0222    0.2421 O   0  0  0  0  0
    6.2923    0.0821    0.8201 C   0  0  0  0  0
    0.8992   -1.3374   -0.5294 H   0  0  0  0  0
    1.1262    0.1059   -1.5254 H   0  0  0  0  0
    0.3039    0.2104    0.0778 H   0  0  0  0  0
    6.0695    2.5268   -0.0100 H   0  0  0  0  0
    1.0995    2.3234   -0.1104 H   0  0  0  0  0
    4.3347    7.9571   -0.8885 H   0  0  0  0  0
    6.2994    6.8506   -2.0960 H   0  0  0  0  0
    6.9684    6.6668   -0.4566 H   0  0  0  0  0
    6.7052    9.1687   -0.1180 H   0  0  0  0  0
    8.3900    8.1220   -2.4479 H   0  0  0  0  0
    8.9600    8.6942   -0.8695 H   0  0  0  0  0
    8.3086   10.9711   -1.4043 H   0  0  0  0  0
    8.9835   10.4186   -2.9494 H   0  0  0  0  0
    6.4191   11.3539   -2.8158 H   0  0  0  0  0
    6.7818    9.9351   -3.8245 H   0  0  0  0  0
   -1.6656    5.5627   -0.3030 H   0  0  0  0  0
   -3.7173    9.1242   -0.5310 H   0  0  0  0  0
   -1.6016   10.4383   -0.7358 H   0  0  0  0  0
    0.5686    9.2207   -0.7180 H   0  0  0  0  0
    6.5965   -0.9408    1.0646 H   0  0  0  0  0
    6.2921    0.6616    1.7504 H   0  0  0  0  0
    7.0207    0.4821    0.1068 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  8 35  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  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 49  1  0  0  0
 29 30  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
SMR000028904

>  <PubChem CID>
3241793

>  <Formula>
C21H22N6O3

>  <Molecular Weight>
406.446000

>  <IUPAC Name>
8,9-dimethoxy-N-(oxolan-2-ylmethyl)-2-pyridin-3-yl-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C3=NC(=NN3C(=N2)NCC4CCCO4)C5=CN=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C3=NC(=NN3C(=N2)NCC4CCCO4)C5=CN=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C21H22N6O3/c1-28-17-9-15-16(10-18(17)29-2)24-21(23-12-14-6-4-8-30-14)27-20(15)25-19(26-27)13-5-3-7-22-11-13/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3,(H,23,24)

>  <InChI Key>
AANGWBRVHPYSBI-UHFFFAOYSA-N

