
 CHEMBL3718852

 62 66  0  0  0  0  0  0  0  0999 V2000
    3.6201   -2.5091    0.2863 C   0  0  0  0  0
    2.7508   -1.3299    0.3471 N   0  0  0  0  0
    1.5003   -1.4443    1.1441 C   0  0  0  0  0
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    3.3687   -0.0672    0.2610 C   0  0  0  0  0
    4.7631    0.1006    0.1809 C   0  0  0  0  0
    5.3744    1.3705    0.0889 C   0  0  0  0  0
    4.5980    2.5364    0.0442 C   0  0  0  0  0
    3.2112    2.3850    0.1137 C   0  0  0  0  0
    2.6188    1.1159    0.1980 C   0  0  0  0  0
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    4.5881    4.9588   -0.4217 C   0  0  0  0  0
    5.3775    6.1811   -0.4507 C   0  0  0  0  0
    6.6293    6.3113   -0.2107 N   0  0  0  0  0
    7.3227    5.1757    0.1257 C   0  0  0  0  0
    8.5219    5.2387    0.3861 O   0  0  0  0  0
    6.6321    3.9548    0.1767 N   0  0  0  0  0
    7.3613    2.7710    0.6312 C   0  0  0  0  0
    6.8722    1.4836   -0.0250 C   0  0  0  0  0
    4.5452    7.2050   -0.7485 O   0  0  0  0  0
    5.0801    8.5396   -0.8875 C   0  0  0  0  0
    4.7703    9.0388   -2.3070 C   0  0  0  0  0
    5.0893   10.5291   -2.4674 C   0  0  0  0  0
    6.5025   10.7614   -2.4242 O   0  0  0  0  0
    7.1472   10.0268   -3.4750 C   0  0  0  0  0
    6.8645    8.5312   -3.3451 C   0  0  0  0  0
    5.4539    8.2692   -3.3196 O   0  0  0  0  0
    4.2567   -2.4837   -0.6058 H   0  0  0  0  0
    3.0514   -3.4380    0.2058 H   0  0  0  0  0
    4.2488   -2.5847    1.1805 H   0  0  0  0  0
    0.9021   -0.5341    1.0487 H   0  0  0  0  0
    2.4067   -0.7986    3.0122 H   0  0  0  0  0
    2.3696   -2.5462    2.8086 H   0  0  0  0  0
    0.7274   -1.8869    4.5013 H   0  0  0  0  0
   -0.0083   -0.7214    3.4048 H   0  0  0  0  0
   -0.0007   -3.7620    3.1015 H   0  0  0  0  0
   -1.3890   -2.7438    3.4768 H   0  0  0  0  0
   -1.3426   -3.4430    1.0751 H   0  0  0  0  0
   -1.2971   -1.6915    1.2610 H   0  0  0  0  0
    1.0529   -3.5411    0.6909 H   0  0  0  0  0
    0.3455   -2.3892   -0.4368 H   0  0  0  0  0
    5.4230   -0.7619    0.2005 H   0  0  0  0  0
    2.5424    3.2408    0.0970 H   0  0  0  0  0
    1.5342    1.0947    0.1778 H   0  0  0  0  0
    3.5413    5.0102   -0.6723 H   0  0  0  0  0
    8.4342    2.8818    0.4378 H   0  0  0  0  0
    7.2355    2.7206    1.7207 H   0  0  0  0  0
    7.1392    1.4754   -1.0890 H   0  0  0  0  0
    7.3652    0.6289    0.4522 H   0  0  0  0  0
    6.1467    8.5876   -0.6532 H   0  0  0  0  0
    4.5558    9.1601   -0.1526 H   0  0  0  0  0
    3.7005    8.8859   -2.4934 H   0  0  0  0  0
    4.6226   11.1179   -1.6712 H   0  0  0  0  0
    4.7076   10.9022   -3.4255 H   0  0  0  0  0
    6.7867   10.4089   -4.4372 H   0  0  0  0  0
    8.2224   10.2185   -3.4135 H   0  0  0  0  0
    7.2878    7.9938   -4.1993 H   0  0  0  0  0
    7.3234    8.1222   -2.4404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 23  1  0  0  0
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 15 21  1  0  0  0
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 26 31  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
 27 57  1  0  0  0
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 28 29  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
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 30 31  1  0  0  0
 30 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718852

>  <PubChem CID>
89645640

>  <Formula>
C24H31N3O4

>  <Molecular Weight>
425.529000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1CCCCC1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
CN(C1CCCCC1)C2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C24H31N3O4/c1-26(18-5-3-2-4-6-18)19-7-8-21-17(13-19)9-10-27-22(21)14-23(25-24(27)28)31-16-20-15-29-11-12-30-20/h7-8,13-14,18,20H,2-6,9-12,15-16H2,1H3/t20-/m0/s1

>  <InChI Key>
DJFFTHUKYSGWTP-FQEVSTJZSA-N

