
 CHEMBL3718720

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.3680   -2.6454   -2.2392 C   0  0  0  0  0
    2.5605   -2.9301   -3.1079 C   0  0  0  0  0
    2.6739   -1.9414   -1.9756 C   0  0  0  0  0
    3.4972   -2.2772   -0.7656 C   0  0  0  0  0
    2.8224   -1.8033    0.5241 C   0  0  0  0  0
    3.6640   -2.1031    1.7393 C   0  0  0  0  0
    3.5865   -3.3493    2.3687 C   0  0  0  0  0
    4.3929   -3.6425    3.4803 C   0  0  0  0  0
    5.2783   -2.6784    4.0020 C   0  0  0  0  0
    5.3565   -1.4379    3.3494 C   0  0  0  0  0
    4.5605   -1.1536    2.2341 C   0  0  0  0  0
    6.0994   -3.0221    5.1994 C   0  0  0  0  0
    6.6886   -2.0807    5.9465 C   0  0  0  0  0
    7.4381   -2.5899    7.0882 C   0  0  0  0  0
    7.5937   -3.8100    7.4442 N   0  0  0  0  0
    7.0023   -4.7698    6.6623 C   0  0  0  0  0
    7.1565   -5.9595    6.9251 O   0  0  0  0  0
    6.2260   -4.3589    5.5682 N   0  0  0  0  0
    5.6374   -5.3946    4.7217 C   0  0  0  0  0
    4.2835   -4.9836    4.1544 C   0  0  0  0  0
    7.9807   -1.5423    7.7548 O   0  0  0  0  0
    8.7050   -1.8262    8.9731 C   0  0  0  0  0
    7.7335   -1.9508   10.1601 C   0  0  0  0  0
    8.4598   -2.3752   11.4424 C   0  0  0  0  0
    9.3051   -1.3229   11.9299 O   0  0  0  0  0
    8.5141   -0.1596   12.2094 C   0  0  0  0  0
    7.7969    0.3133   10.9473 C   0  0  0  0  0
    6.9910   -0.7298   10.3837 O   0  0  0  0  0
    0.5574   -2.0631   -2.6639 H   0  0  0  0  0
    1.0432   -3.4197   -1.5535 H   0  0  0  0  0
    2.5529   -2.5464   -4.1217 H   0  0  0  0  0
    3.0350   -3.9003   -3.0083 H   0  0  0  0  0
    2.7361   -0.8886   -2.2305 H   0  0  0  0  0
    4.4798   -1.7999   -0.8718 H   0  0  0  0  0
    3.6827   -3.3575   -0.7138 H   0  0  0  0  0
    1.8418   -2.2836    0.6384 H   0  0  0  0  0
    2.6165   -0.7267    0.4713 H   0  0  0  0  0
    2.8980   -4.1021    1.9878 H   0  0  0  0  0
    6.0425   -0.6649    3.6838 H   0  0  0  0  0
    4.6482   -0.1807    1.7541 H   0  0  0  0  0
    6.6381   -1.0146    5.7878 H   0  0  0  0  0
    6.3544   -5.5924    3.9138 H   0  0  0  0  0
    5.5177   -6.3294    5.2803 H   0  0  0  0  0
    3.9442   -5.7493    3.4470 H   0  0  0  0  0
    3.5394   -4.9109    4.9568 H   0  0  0  0  0
    9.4070   -0.9992    9.1086 H   0  0  0  0  0
    9.3123   -2.7324    8.8533 H   0  0  0  0  0
    6.9811   -2.7094    9.9193 H   0  0  0  0  0
    9.0816   -3.2589   11.2685 H   0  0  0  0  0
    7.7359   -2.6255   12.2274 H   0  0  0  0  0
    7.7950   -0.4053   12.9995 H   0  0  0  0  0
    9.1801    0.6226   12.5861 H   0  0  0  0  0
    7.1379    1.1550   11.1833 H   0  0  0  0  0
    8.5131    0.6594   10.1957 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 12 18  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718720

>  <PubChem CID>
89645488

>  <Formula>
C22H26N2O4

>  <Molecular Weight>
382.460000

>  <IUPAC Name>
9-(2-cyclopropylethyl)-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>
4

>  <Canonical SMILES>
C1CC1CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COCCO5

>  <Isomeric SMILES>
C1CC1CCC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OC[C@@H]5COCCO5

>  <InChI Std. ID>
InChI=1S/C22H26N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-4,7-10,13-14H2/t18-/m0/s1

>  <InChI Key>
CGLMQSKTQZSXCH-SFHVURJKSA-N

