
 CHEMBL3718281

 57 62  0  0  0  0  0  0  0  0999 V2000
    1.0733   -2.0868   -2.9459 C   0  0  0  0  0
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    8.6714    0.7124    0.7506 C   0  0  0  0  0
    8.1471    1.0850   -0.4946 C   0  0  0  0  0
    6.8281    0.7732   -0.8492 C   0  0  0  0  0
   10.0369    1.0934    1.2053 C   0  0  0  0  0
   10.7022    2.1066    0.6399 C   0  0  0  0  0
   12.0106    2.3689    1.2215 C   0  0  0  0  0
   12.5887    1.7434    2.1766 N   0  0  0  0  0
   11.9015    0.6988    2.7444 C   0  0  0  0  0
   12.4124    0.0342    3.6438 O   0  0  0  0  0
   10.6088    0.4169    2.2785 N   0  0  0  0  0
    9.8877   -0.7047    2.8806 C   0  0  0  0  0
    8.3841   -0.4562    2.9552 C   0  0  0  0  0
   12.5591    3.4245    0.5728 O   0  0  0  0  0
   13.8812    3.8181    0.9746 C   0  0  0  0  0
   14.3247    5.0225    0.1419 C   0  0  0  0  0
   14.3041    4.7041   -1.3538 C   0  0  0  0  0
   14.6526    5.8617   -2.1178 O   0  0  0  0  0
   15.8037    6.4363   -1.6414 C   0  0  0  0  0
   16.2741    6.1949   -0.3506 C   0  0  0  0  0
   15.6480    5.3926    0.5639 O   0  0  0  0  0
   17.4701    6.7870    0.0366 C   0  0  0  0  0
   18.1430    7.6082   -0.8633 C   0  0  0  0  0
   17.5862    7.8045   -2.1182 C   0  0  0  0  0
   16.4295    7.2397   -2.5268 N   0  0  0  0  0
    0.8612   -2.4896   -3.9410 H   0  0  0  0  0
    0.2965   -1.3500   -2.7155 H   0  0  0  0  0
    1.0487   -2.9206   -2.2356 H   0  0  0  0  0
    1.4755    0.0344    1.0455 H   0  0  0  0  0
    3.8440    0.4924    1.5710 H   0  0  0  0  0
    5.9273   -0.9551    1.9238 H   0  0  0  0  0
    8.7416    1.6346   -1.2197 H   0  0  0  0  0
    6.4591    1.1304   -1.8095 H   0  0  0  0  0
   10.3506    2.7291   -0.1683 H   0  0  0  0  0
   10.1060   -1.5908    2.2707 H   0  0  0  0  0
   10.2633   -0.9063    3.8899 H   0  0  0  0  0
    7.8853   -1.3643    3.3116 H   0  0  0  0  0
    8.1676    0.3502    3.6671 H   0  0  0  0  0
   14.5790    2.9835    0.8319 H   0  0  0  0  0
   13.8833    4.0875    2.0379 H   0  0  0  0  0
   13.6537    5.8693    0.3427 H   0  0  0  0  0
   13.3037    4.3992   -1.6778 H   0  0  0  0  0
   15.0001    3.8938   -1.6069 H   0  0  0  0  0
   17.8723    6.6123    1.0298 H   0  0  0  0  0
   19.0785    8.0850   -0.5928 H   0  0  0  0  0
   18.0739    8.4388   -2.8534 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  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 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718281

>  <PubChem CID>
90240406

>  <Formula>
C26H21ClN4O5

>  <Molecular Weight>
504.927000

>  <IUPAC Name>
9-(3-chloro-2-methoxypyridin-4-yl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=NC=CC(=C1Cl)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
COC1=NC=CC(=C1Cl)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C26H21ClN4O5/c1-33-25-23(27)19(6-9-29-25)15-4-5-18-16(11-15)7-10-31-20(18)12-22(30-26(31)32)34-13-17-14-35-24-21(36-17)3-2-8-28-24/h2-6,8-9,11-12,17H,7,10,13-14H2,1H3

>  <InChI Key>
AKTFVZFAIQIKNP-UHFFFAOYSA-N

