
 CHEMBL3716561

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.4768    3.7315   -1.9560 C   0  0  0  0  0
    2.4993    2.4135   -1.1904 C   0  0  0  0  0
    2.9386    2.5021    0.2971 C   0  0  0  0  0
    1.9827    3.4265    1.0829 C   0  0  0  0  0
    2.8311    1.0931    0.9186 C   0  0  0  0  0
    4.3770    3.0649    0.4621 C   0  0  0  0  0
    5.3795    2.2719   -0.2571 N   0  0  0  0  0
    6.7197    2.6808   -0.1614 C   0  0  0  0  0
    7.7368    1.7271   -0.2871 C   0  0  0  0  0
    9.0987    2.0867   -0.2333 C   0  0  0  0  0
    9.4806    3.4340   -0.1065 C   0  0  0  0  0
    8.4581    4.3894   -0.0371 C   0  0  0  0  0
    7.1069    4.0187   -0.0813 C   0  0  0  0  0
   10.9295    3.7880   -0.0556 C   0  0  0  0  0
   11.3542    5.0523   -0.1731 C   0  0  0  0  0
   12.7959    5.2234   -0.0708 C   0  0  0  0  0
   13.6856    4.3125    0.0564 N   0  0  0  0  0
   13.2464    3.0198    0.1661 C   0  0  0  0  0
   14.0531    2.1102    0.3447 O   0  0  0  0  0
   11.8688    2.7704    0.1047 N   0  0  0  0  0
   11.4136    1.4111    0.3877 C   0  0  0  0  0
   10.1572    1.0275   -0.3817 C   0  0  0  0  0
   13.0839    6.5450   -0.0858 O   0  0  0  0  0
   14.4631    6.9592    0.0331 C   0  0  0  0  0
   14.9055    7.1991    1.4846 C   0  0  0  0  0
   14.8960    5.9361    2.3573 C   0  0  0  0  0
   15.3559    6.2459    3.6859 O   0  0  0  0  0
   14.5024    7.2369    4.2730 C   0  0  0  0  0
   14.4968    8.5014    3.4170 C   0  0  0  0  0
   14.0611    8.2116    2.0797 O   0  0  0  0  0
    2.1658    3.5526   -2.9908 H   0  0  0  0  0
    3.4634    4.2015   -1.9865 H   0  0  0  0  0
    1.7648    4.4387   -1.5210 H   0  0  0  0  0
    3.1544    1.7163   -1.7278 H   0  0  0  0  0
    1.4921    1.9789   -1.2419 H   0  0  0  0  0
    2.0621    4.4679    0.7536 H   0  0  0  0  0
    2.2137    3.4098    2.1546 H   0  0  0  0  0
    0.9396    3.1140    0.9631 H   0  0  0  0  0
    3.4191    0.3549    0.3638 H   0  0  0  0  0
    1.7920    0.7432    0.9175 H   0  0  0  0  0
    3.1796    1.0902    1.9573 H   0  0  0  0  0
    4.6376    3.0880    1.5288 H   0  0  0  0  0
    4.3828    4.1002    0.1053 H   0  0  0  0  0
    5.2969    1.2780   -0.0582 H   0  0  0  0  0
    7.4733    0.6794   -0.4173 H   0  0  0  0  0
    8.6727    5.4505    0.0457 H   0  0  0  0  0
    6.3689    4.8145   -0.0662 H   0  0  0  0  0
   10.7403    5.9263   -0.3209 H   0  0  0  0  0
   12.2023    0.6843    0.1624 H   0  0  0  0  0
   11.2342    1.3595    1.4702 H   0  0  0  0  0
   10.3865    0.9140   -1.4480 H   0  0  0  0  0
    9.7950    0.0614   -0.0104 H   0  0  0  0  0
   14.5240    7.9082   -0.5123 H   0  0  0  0  0
   15.1304    6.2565   -0.4787 H   0  0  0  0  0
   15.9255    7.6053    1.4610 H   0  0  0  0  0
   15.5668    5.1757    1.9464 H   0  0  0  0  0
   13.8918    5.5104    2.4510 H   0  0  0  0  0
   13.4928    6.8198    4.3651 H   0  0  0  0  0
   14.8768    7.4546    5.2775 H   0  0  0  0  0
   13.8158    9.2450    3.8413 H   0  0  0  0  0
   15.4992    8.9420    3.3671 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 45  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 46  1  0  0  0
 13 47  1  0  0  0
 14 20  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 48  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 49  1  0  0  0
 21 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 30  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716561

>  <PubChem CID>
71616863

>  <Formula>
C23H31N3O4

>  <Molecular Weight>
413.518000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)(C)CNC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OCC4COCCO4

>  <Isomeric SMILES>
CCC(C)(C)CNC1=CC2=C(C=C1)C3=CC(=NC(=O)N3CC2)OC[C@@H]4COCCO4

>  <InChI Std. ID>
InChI=1S/C23H31N3O4/c1-4-23(2,3)15-24-17-5-6-19-16(11-17)7-8-26-20(19)12-21(25-22(26)27)30-14-18-13-28-9-10-29-18/h5-6,11-12,18,24H,4,7-10,13-15H2,1-3H3/t18-/m0/s1

>  <InChI Key>
BGXQHNQYMRFIGL-SFHVURJKSA-N

