
 CHEMBL3718665

 55 59  0  0  0  0  0  0  0  0999 V2000
   -0.1109    2.3622    1.6655 C   0  0  0  0  0
    0.1133    1.3351    0.5834 C   0  0  0  0  0
   -1.0263    1.6169   -0.3877 C   0  0  0  0  0
   -2.0886    2.2123    0.3840 O   0  0  0  0  0
   -1.6196    2.4383    1.7189 C   0  0  0  0  0
   -0.6472    2.5766   -1.5208 C   0  0  0  0  0
    0.2926    1.9394   -2.3887 O   0  0  0  0  0
    0.4370    2.4987   -3.6280 C   0  0  0  0  0
    0.9978    1.6667   -4.5952 C   0  0  0  0  0
    1.1805    2.1167   -5.9134 C   0  0  0  0  0
    0.8413    3.4352   -6.2726 C   0  0  0  0  0
    0.2789    4.2589   -5.2834 C   0  0  0  0  0
    0.0876    3.8003   -3.9736 C   0  0  0  0  0
    1.1083    3.8997   -7.6638 C   0  0  0  0  0
    1.1166    5.2001   -7.9805 C   0  0  0  0  0
    1.4662    5.4873   -9.3659 C   0  0  0  0  0
    1.7385    4.6507  -10.2932 N   0  0  0  0  0
    1.6743    3.3172   -9.9769 C   0  0  0  0  0
    1.8591    2.4655  -10.8407 O   0  0  0  0  0
    1.4017    2.9600   -8.6465 N   0  0  0  0  0
    1.2843    1.5370   -8.3325 C   0  0  0  0  0
    1.7966    1.2008   -6.9370 C   0  0  0  0  0
    1.4815    6.8325   -9.5251 O   0  0  0  0  0
    1.9796    7.3805  -10.7606 C   0  0  0  0  0
    3.2876    8.1193  -10.4917 C   0  0  0  0  0
    4.3985    7.2311   -9.9504 C   0  0  0  0  0
    5.6282    7.9892  -10.3815 C   0  0  0  0  0
    5.2148    8.5015  -11.7445 C   0  0  0  0  0
    3.7966    8.7191  -11.6961 O   0  0  0  0  0
    0.3347    2.0919    2.6263 H   0  0  0  0  0
    0.3035    3.3280    1.3545 H   0  0  0  0  0
   -0.0117    0.3319    1.0097 H   0  0  0  0  0
    1.1095    1.3847    0.1356 H   0  0  0  0  0
   -1.3882    0.6772   -0.8206 H   0  0  0  0  0
   -1.9803    3.4071    2.0753 H   0  0  0  0  0
   -2.0360    1.6524    2.3579 H   0  0  0  0  0
   -0.2126    3.4968   -1.1106 H   0  0  0  0  0
   -1.5648    2.8430   -2.0618 H   0  0  0  0  0
    1.2828    0.6534   -4.3195 H   0  0  0  0  0
   -0.0248    5.2792   -5.5006 H   0  0  0  0  0
   -0.3278    4.4908   -3.2461 H   0  0  0  0  0
    0.9340    6.0239   -7.3090 H   0  0  0  0  0
    0.2214    1.2775   -8.4287 H   0  0  0  0  0
    1.8282    0.9310   -9.0646 H   0  0  0  0  0
    1.5573    0.1547   -6.7128 H   0  0  0  0  0
    2.8863    1.3157   -6.8945 H   0  0  0  0  0
    1.2289    8.0857  -11.1350 H   0  0  0  0  0
    2.1089    6.6311  -11.5495 H   0  0  0  0  0
    3.1031    8.9316   -9.7767 H   0  0  0  0  0
    4.3857    6.2466  -10.4330 H   0  0  0  0  0
    4.3381    7.0846   -8.8681 H   0  0  0  0  0
    5.8029    8.8314   -9.7013 H   0  0  0  0  0
    6.5340    7.3782  -10.4107 H   0  0  0  0  0
    5.7216    9.4319  -12.0153 H   0  0  0  0  0
    5.4103    7.7565  -12.5231 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 25 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718665

>  <PubChem CID>
76684574

>  <Formula>
C22H26N2O5

>  <Molecular Weight>
398.459000

>  <IUPAC Name>
2,9-bis(oxolan-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(OC1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <Isomeric SMILES>
C1CC(OC1)COC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5CCCO5

>  <InChI Std. ID>
InChI=1S/C22H26N2O5/c25-22-23-21(29-14-18-4-2-10-27-18)12-20-19-6-5-16(11-15(19)7-8-24(20)22)28-13-17-3-1-9-26-17/h5-6,11-12,17-18H,1-4,7-10,13-14H2

>  <InChI Key>
DFBLFEOEHLUIJI-UHFFFAOYSA-N

