
 CHEMBL3715860

 55 59  0  0  0  0  0  0  0  0999 V2000
    3.6552    1.1759    6.0012 C   0  0  0  0  0
    4.8048    1.4576    5.0846 C   0  0  0  0  0
    5.9129    1.9963    5.6307 N   0  0  0  0  0
    6.9574    2.2175    4.7967 C   0  0  0  0  0
    6.9732    1.9419    3.4425 C   0  0  0  0  0
    5.7985    1.4013    2.8960 C   0  0  0  0  0
    4.7163    1.1594    3.7302 C   0  0  0  0  0
    5.7102    1.1147    1.5864 N   0  0  0  0  0
    6.8058    1.3410    0.8186 C   0  0  0  0  0
    8.0234    1.8213    1.3900 C   0  0  0  0  0
    8.0713    2.1631    2.6982 N   0  0  0  0  0
    9.2328    1.8972    0.6137 N   0  0  0  0  0
    9.7210    0.5071    0.4460 C   0  0  0  0  0
   11.0777    0.4882   -0.2567 C   0  0  0  0  0
   12.1202    1.3502    0.4664 C   0  0  0  0  0
   11.5580    2.7761    0.5791 C   0  0  0  0  0
   10.1969    2.8034    1.2757 C   0  0  0  0  0
   12.5362    0.7884    1.8490 C   0  0  0  0  0
   13.0553   -0.5822    1.8017 N   0  0  0  0  0
   14.2471   -0.8341    1.1340 C   0  0  0  0  0
   14.7516   -2.0721    1.0456 C   0  0  0  0  0
   14.0627   -3.1746    1.6658 C   0  0  0  0  0
   12.9247   -2.9689    2.3421 C   0  0  0  0  0
   12.3458   -1.6004    2.4479 C   0  0  0  0  0
   11.2989   -1.4470    3.0690 O   0  0  0  0  0
   16.2137   -2.3827    0.1965 Cl  0  0  0  0  0
    6.7508    1.0564   -0.5755 N   0  0  0  0  0
    5.4579    0.6958   -1.1587 C   0  0  0  0  0
    4.3756    1.7138   -1.3839 C   0  0  0  0  0
    5.0958    1.1158   -2.5561 C   0  0  0  0  0
    3.8989    1.4660    7.0287 H   0  0  0  0  0
    3.4223    0.1068    5.9968 H   0  0  0  0  0
    2.7727    1.7407    5.6871 H   0  0  0  0  0
    7.8399    2.6382    5.2702 H   0  0  0  0  0
    3.8125    0.7271    3.3141 H   0  0  0  0  0
    9.0315   -0.0768   -0.1739 H   0  0  0  0  0
    9.7951   -0.0006    1.4148 H   0  0  0  0  0
   11.4280   -0.5448   -0.3589 H   0  0  0  0  0
   10.9550    0.8722   -1.2783 H   0  0  0  0  0
   13.0160    1.3959   -0.1655 H   0  0  0  0  0
   12.2617    3.4186    1.1220 H   0  0  0  0  0
   11.4556    3.2011   -0.4277 H   0  0  0  0  0
   10.3547    2.5479    2.3305 H   0  0  0  0  0
    9.8104    3.8301    1.2399 H   0  0  0  0  0
   11.7002    0.8297    2.5537 H   0  0  0  0  0
   13.3231    1.4197    2.2818 H   0  0  0  0  0
   14.7480    0.0161    0.6809 H   0  0  0  0  0
   14.4807   -4.1719    1.5809 H   0  0  0  0  0
   12.3774   -3.7659    2.8290 H   0  0  0  0  0
    7.3048    1.7695   -1.0483 H   0  0  0  0  0
    5.1349   -0.2949   -0.8453 H   0  0  0  0  0
    4.5804    2.7435   -1.1184 H   0  0  0  0  0
    3.3556    1.4015   -1.1905 H   0  0  0  0  0
    4.5570    0.4058   -3.1725 H   0  0  0  0  0
    5.7783    1.7531   -3.1041 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3715860

>  <PubChem CID>
90038198

>  <Formula>
C22H25ClN6O

>  <Molecular Weight>
424.933000

>  <IUPAC Name>
5-chloro-1-[[1-[2-(cyclopropylamino)-7-methylpyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methyl]pyridin-2-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC=C2C(=C1)N=C(C(=N2)N3CCC(CC3)CN4C=C(C=CC4=O)Cl)NC5CC5

>  <Isomeric SMILES>
CC1=NC=C2C(=C1)N=C(C(=N2)N3CCC(CC3)CN4C=C(C=CC4=O)Cl)NC5CC5

>  <InChI Std. ID>
InChI=1S/C22H25ClN6O/c1-14-10-18-19(11-24-14)27-22(21(26-18)25-17-3-4-17)28-8-6-15(7-9-28)12-29-13-16(23)2-5-20(29)30/h2,5,10-11,13,15,17H,3-4,6-9,12H2,1H3,(H,25,26)

>  <InChI Key>
HCKHIDZTZVVYHI-UHFFFAOYSA-N

