
 CHEMBL3714785

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.2817    3.6689   -2.4426 C   0  0  0  0  0
    1.8121    3.7673   -2.3456 C   0  0  0  0  0
    2.4289    3.4541   -3.7193 C   0  0  0  0  0
    2.2030    5.1982   -1.9386 C   0  0  0  0  0
    2.3144    2.7570   -1.2919 C   0  0  0  0  0
    3.7369    2.8091   -1.1970 O   0  0  0  0  0
    4.2376    1.8907   -0.2273 C   0  0  0  0  0
    5.7423    1.9769   -0.1387 C   0  0  0  0  0
    6.4794    0.8703    0.2999 C   0  0  0  0  0
    7.8743    0.9454    0.4507 C   0  0  0  0  0
    8.5594    2.1517    0.2055 C   0  0  0  0  0
    7.8143    3.2478   -0.2558 C   0  0  0  0  0
    6.4266    3.1644   -0.4154 C   0  0  0  0  0
   10.0240    2.2191    0.4755 C   0  0  0  0  0
   10.6577    3.3882    0.6206 C   0  0  0  0  0
   12.0609    3.2728    0.9913 C   0  0  0  0  0
   12.7496    2.2061    1.1534 N   0  0  0  0  0
   12.1055    1.0134    0.9440 C   0  0  0  0  0
   12.7235   -0.0461    1.0256 O   0  0  0  0  0
   10.7350    1.0349    0.6487 N   0  0  0  0  0
   10.0619   -0.2380    0.3981 C   0  0  0  0  0
    8.6387   -0.2554    0.9435 C   0  0  0  0  0
   12.5614    4.5168    1.1677 O   0  0  0  0  0
   13.7791    4.6115    1.9320 C   0  0  0  0  0
   13.9785    6.0733    2.3359 C   0  0  0  0  0
   15.2713    6.2445    3.1441 C   0  0  0  0  0
   15.4311    7.6088    3.5656 O   0  0  0  0  0
   14.2973    8.0224    4.3431 C   0  0  0  0  0
   13.0134    7.8643    3.5335 C   0  0  0  0  0
   12.8494    6.4964    3.1359 O   0  0  0  0  0
   -0.1911    3.8940   -1.4800 H   0  0  0  0  0
   -0.0316    2.6622   -2.7411 H   0  0  0  0  0
   -0.1153    4.3739   -3.1817 H   0  0  0  0  0
    2.1954    2.4300   -4.0313 H   0  0  0  0  0
    3.5194    3.5585   -3.7051 H   0  0  0  0  0
    2.0436    4.1326   -4.4888 H   0  0  0  0  0
    1.7889    5.4557   -0.9573 H   0  0  0  0  0
    1.8254    5.9307   -2.6611 H   0  0  0  0  0
    3.2905    5.3196   -1.8843 H   0  0  0  0  0
    2.0114    1.7400   -1.5705 H   0  0  0  0  0
    1.8799    2.9879   -0.3111 H   0  0  0  0  0
    3.9421    0.8755   -0.5171 H   0  0  0  0  0
    3.8146    2.1254    0.7567 H   0  0  0  0  0
    5.9651   -0.0606    0.5323 H   0  0  0  0  0
    8.2870    4.1965   -0.4939 H   0  0  0  0  0
    5.8788    4.0423   -0.7545 H   0  0  0  0  0
   10.2153    4.3699    0.5552 H   0  0  0  0  0
   10.0642   -0.3909   -0.6893 H   0  0  0  0  0
   10.6220   -1.0695    0.8395 H   0  0  0  0  0
    8.1468   -1.1823    0.6269 H   0  0  0  0  0
    8.6510   -0.2341    2.0399 H   0  0  0  0  0
   14.6155    4.2658    1.3146 H   0  0  0  0  0
   13.6898    3.9876    2.8296 H   0  0  0  0  0
   13.9949    6.7054    1.4388 H   0  0  0  0  0
   16.1442    5.9780    2.5401 H   0  0  0  0  0
   15.2679    5.6085    4.0378 H   0  0  0  0  0
   14.2602    7.4163    5.2558 H   0  0  0  0  0
   14.4438    9.0680    4.6288 H   0  0  0  0  0
   12.1433    8.1500    4.1317 H   0  0  0  0  0
   13.0345    8.4915    2.6346 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  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
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 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714785

>  <PubChem CID>
89645705

>  <Formula>
C23H30N2O5

>  <Molecular Weight>
414.502000

>  <IUPAC Name>
9-(2,2-dimethylpropoxymethyl)-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)COCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CC(C)(C)COCC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4

>  <InChI Std. ID>
InChI=1S/C23H30N2O5/c1-23(2,3)15-28-12-16-4-5-19-17(10-16)6-7-25-20(19)11-21(24-22(25)26)30-14-18-13-27-8-9-29-18/h4-5,10-11,18H,6-9,12-15H2,1-3H3/t18-/m0/s1

>  <InChI Key>
DFIYXVFBAYHFHF-SFHVURJKSA-N

