
 CHEMBL458516

 66 70  0  0  0  0  0  0  0  0999 V2000
    4.5980   -1.4791    1.3174 C   0  0  0  0  0
    3.7398   -0.3825    1.6128 O   0  0  0  0  0
    4.2974    0.8265    1.2492 C   0  0  0  0  0
    5.6351    0.9812    1.2714 N   0  0  0  0  0
    6.1222    2.2028    0.9222 C   0  0  0  0  0
    5.3313    3.2884    0.5209 C   0  0  0  0  0
    3.9400    3.0701    0.5593 C   0  0  0  0  0
    3.4137    1.8386    0.9372 C   0  0  0  0  0
    5.8449    4.6223    0.1376 C   0  0  0  0  0
    5.1177    5.6426    0.6790 N   0  0  0  0  0
    5.4501    6.9087    0.3997 C   0  0  0  0  0
    6.4575    7.2429   -0.4076 N   0  0  0  0  0
    7.1633    6.2282   -0.9413 C   0  0  0  0  0
    6.9133    4.8916   -0.7007 C   0  0  0  0  0
    7.6866    3.9003   -1.4672 C   0  0  0  0  0
    7.1184    2.9815   -2.0422 O   0  0  0  0  0
    9.0502    4.1306   -1.5327 N   0  0  0  0  0
    9.9264    3.2032   -2.2246 C   0  0  0  0  0
   11.3155    3.7928   -2.4726 C   0  0  0  0  0
   11.9485    4.0054   -1.2038 O   0  0  0  0  0
   13.3160    3.9564   -1.2161 C   0  0  0  0  0
   13.9097    3.5045   -0.0363 C   0  0  0  0  0
   15.2973    3.3875    0.0563 C   0  0  0  0  0
   16.0979    3.7412   -1.0279 C   0  0  0  0  0
   15.5108    4.2257   -2.1962 C   0  0  0  0  0
   14.1207    4.3411   -2.2895 C   0  0  0  0  0
    4.7405    7.9718    0.9199 N   0  0  0  0  0
    3.3637    7.7331    1.3002 C   0  0  0  0  0
    3.2367    7.2145    2.7179 C   0  0  0  0  0
    4.1571    7.5866    3.7155 C   0  0  0  0  0
    3.9883    7.0796    4.9853 C   0  0  0  0  0
    2.9398    6.2521    5.2991 C   0  0  0  0  0
    1.9949    5.8872    4.3628 C   0  0  0  0  0
    2.1482    6.3772    3.0612 C   0  0  0  0  0
    2.9597    5.8600    6.6023 O   0  0  0  0  0
    4.1758    6.4943    7.0521 C   0  0  0  0  0
    4.8036    7.3176    6.0488 O   0  0  0  0  0
    7.4876    2.4098    1.0303 O   0  0  0  0  0
    8.2012    1.2632    1.4823 C   0  0  0  0  0
    4.0635   -2.3982    1.5777 H   0  0  0  0  0
    5.5170   -1.4506    1.9118 H   0  0  0  0  0
    4.8243   -1.5181    0.2459 H   0  0  0  0  0
    3.2550    3.8757    0.3023 H   0  0  0  0  0
    2.3439    1.6720    0.9745 H   0  0  0  0  0
    7.9454    6.5446   -1.6272 H   0  0  0  0  0
    9.4790    4.7055   -0.8139 H   0  0  0  0  0
    9.4604    2.9283   -3.1773 H   0  0  0  0  0
    9.9974    2.3067   -1.5997 H   0  0  0  0  0
   11.2368    4.7538   -2.9956 H   0  0  0  0  0
   11.8828    3.0846   -3.0878 H   0  0  0  0  0
   13.2875    3.2257    0.8100 H   0  0  0  0  0
   15.7510    3.0178    0.9721 H   0  0  0  0  0
   17.1788    3.6455   -0.9596 H   0  0  0  0  0
   16.1377    4.5159   -3.0360 H   0  0  0  0  0
   13.6928    4.7408   -3.2032 H   0  0  0  0  0
    4.9055    8.7667    0.3158 H   0  0  0  0  0
    2.8640    7.0639    0.5875 H   0  0  0  0  0
    2.8248    8.6878    1.2588 H   0  0  0  0  0
    4.9977    8.2360    3.4947 H   0  0  0  0  0
    1.1695    5.2381    4.6278 H   0  0  0  0  0
    1.4186    6.0941    2.3050 H   0  0  0  0  0
    3.9441    7.1194    7.9217 H   0  0  0  0  0
    4.8843    5.7152    7.3588 H   0  0  0  0  0
    8.0199    0.3890    0.8466 H   0  0  0  0  0
    7.9606    1.0451    2.5289 H   0  0  0  0  0
    9.2696    1.4920    1.4256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  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
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 37  1  0  0  0
 31 32  2  0  0  0
 32 35  1  0  0  0
 32 33  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 38 39  1  0  0  0
 39 64  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458516

>  <PubChem CID>
25218729

>  <Formula>
C28H27N5O6

>  <Molecular Weight>
529.553000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-ylmethylamino)-4-(2,6-dimethoxypyridin-3-yl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=NC(=C(C=C1)C2=NC(=NC=C2C(=O)NCCOC3=CC=CC=C3)NCC4=CC5=C(C=C4)OCO5)OC

>  <Isomeric SMILES>
COC1=NC(=C(C=C1)C2=NC(=NC=C2C(=O)NCCOC3=CC=CC=C3)NCC4=CC5=C(C=C4)OCO5)OC

>  <InChI Std. ID>
InChI=1S/C28H27N5O6/c1-35-24-11-9-20(27(32-24)36-2)25-21(26(34)29-12-13-37-19-6-4-3-5-7-19)16-31-28(33-25)30-15-18-8-10-22-23(14-18)39-17-38-22/h3-11,14,16H,12-13,15,17H2,1-2H3,(H,29,34)(H,30,31,33)

>  <InChI Key>
ACUIVHWRXISZPQ-UHFFFAOYSA-N

