
 CHEMBL3717904

 51 55  0  0  0  0  0  0  0  0999 V2000
   -1.2260    0.3133    0.1792 C   0  0  0  0  0
   -0.4348    1.5973    0.2024 C   0  0  0  0  0
    0.9264    1.1574   -0.3212 C   0  0  0  0  0
    1.0764   -0.2254    0.0520 O   0  0  0  0  0
   -0.1771   -0.7099    0.5533 C   0  0  0  0  0
    1.0666    1.2844   -1.8420 C   0  0  0  0  0
    0.9853    2.6708   -2.2190 O   0  0  0  0  0
    1.1171    2.9373   -3.5421 C   0  0  0  0  0
    1.2789    2.0306   -4.4308 N   0  0  0  0  0
    1.4042    2.4413   -5.7325 C   0  0  0  0  0
    1.5948    1.6205   -6.6269 O   0  0  0  0  0
    1.3053    3.8107   -6.0129 N   0  0  0  0  0
    1.4622    4.2413   -7.4016 C   0  0  0  0  0
    0.5774    5.4380   -7.7381 C   0  0  0  0  0
    0.8091    6.5413   -6.7386 C   0  0  0  0  0
    1.1106    6.2077   -5.4060 C   0  0  0  0  0
    1.1679    4.7712   -5.0153 C   0  0  0  0  0
    1.0462    4.3800   -3.7411 C   0  0  0  0  0
    1.3686    7.2560   -4.5137 C   0  0  0  0  0
    1.2846    8.5943   -4.9248 C   0  0  0  0  0
    0.9321    8.9407   -6.2383 C   0  0  0  0  0
    0.6935    7.8865   -7.1344 C   0  0  0  0  0
    0.8264   10.3551   -6.6612 C   0  0  0  0  0
    0.2633   11.3303   -5.8175 C   0  0  0  0  0
    0.1669   12.6708   -6.2115 C   0  0  0  0  0
    0.6248   13.0663   -7.4689 C   0  0  0  0  0
    1.1833   12.1165   -8.3253 C   0  0  0  0  0
    1.2852   10.7791   -7.9220 C   0  0  0  0  0
    0.5240   14.4380   -7.8769 C   0  0  0  0  0
    0.4424   15.5463   -8.2061 N   0  0  0  0  0
   -2.0817    0.3131    0.8594 H   0  0  0  0  0
   -1.5959    0.1201   -0.8343 H   0  0  0  0  0
   -0.3334    1.9369    1.2408 H   0  0  0  0  0
   -0.8991    2.4053   -0.3692 H   0  0  0  0  0
    1.7179    1.7424    0.1610 H   0  0  0  0  0
   -0.3848   -1.6975    0.1322 H   0  0  0  0  0
   -0.0870   -0.8058    1.6406 H   0  0  0  0  0
    0.2805    0.7114   -2.3487 H   0  0  0  0  0
    2.0369    0.8746   -2.1491 H   0  0  0  0  0
    1.2290    3.4222   -8.0906 H   0  0  0  0  0
    2.5230    4.4881   -7.5415 H   0  0  0  0  0
   -0.4812    5.1537   -7.7081 H   0  0  0  0  0
    0.8096    5.7793   -8.7534 H   0  0  0  0  0
    0.8952    5.0235   -2.8886 H   0  0  0  0  0
    1.6555    7.0627   -3.4833 H   0  0  0  0  0
    1.5136    9.3694   -4.1954 H   0  0  0  0  0
    0.4085    8.1053   -8.1624 H   0  0  0  0  0
   -0.1219   11.0531   -4.8377 H   0  0  0  0  0
   -0.2722   13.3966   -5.5294 H   0  0  0  0  0
    1.5472   12.4055   -9.3098 H   0  0  0  0  0
    1.7443   10.0689   -8.6076 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 22  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
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 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3717904

>  <PubChem CID>
90242017

>  <Formula>
C24H21N3O3

>  <Molecular Weight>
399.450000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)C5=CC=C(C=C5)C#N

>  <Isomeric SMILES>
C1CC(OC1)COC2=NC(=O)N3CCC4=C(C3=C2)C=CC(=C4)C5=CC=C(C=C5)C#N

>  <InChI Std. ID>
InChI=1S/C24H21N3O3/c25-14-16-3-5-17(6-4-16)18-7-8-21-19(12-18)9-10-27-22(21)13-23(26-24(27)28)30-15-20-2-1-11-29-20/h3-8,12-13,20H,1-2,9-11,15H2

>  <InChI Key>
BENLELSSEPLPQR-UHFFFAOYSA-N

