
 CHEMBL3714860

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.5804    2.9592   -5.0039 C   0  0  0  0  0
    0.3899    1.9040   -3.9542 C   0  0  0  0  0
    1.7653    2.4384   -4.2391 C   0  0  0  0  0
    2.4443    3.2936   -3.2611 N   0  0  0  0  0
    3.6732    3.9093   -3.6208 C   0  0  0  0  0
    4.1832    3.6240   -4.8491 N   0  0  0  0  0
    5.3920    4.1097   -5.1554 C   0  0  0  0  0
    5.9555    3.7795   -6.3751 C   0  0  0  0  0
    7.2170    4.2522   -6.6644 C   0  0  0  0  0
    7.9403    5.0256   -5.8374 N   0  0  0  0  0
    7.3518    5.3356   -4.6561 C   0  0  0  0  0
    6.0937    4.9182   -4.2525 C   0  0  0  0  0
    5.5778    5.2589   -3.0513 N   0  0  0  0  0
    4.3556    4.7724   -2.7076 C   0  0  0  0  0
    3.8641    5.1048   -1.4236 N   0  0  0  0  0
    4.7603    5.9518   -0.6330 C   0  0  0  0  0
    4.3884    5.8471    0.8468 C   0  0  0  0  0
    2.8876    6.0141    1.1102 C   0  0  0  0  0
    2.1121    6.3653   -0.1656 C   0  0  0  0  0
    2.4312    5.4425   -1.3464 C   0  0  0  0  0
    2.3031    4.7700    1.7922 C   0  0  0  0  0
    1.5687    3.9758    1.2120 O   0  0  0  0  0
    2.5824    4.5444    3.2382 C   0  0  0  0  0
    2.9545    3.2853    3.7318 C   0  0  0  0  0
    3.0991    3.0928    5.1127 C   0  0  0  0  0
    2.8882    4.1499    6.0022 C   0  0  0  0  0
    2.5335    5.4089    5.5156 C   0  0  0  0  0
    2.3716    5.6028    4.1379 C   0  0  0  0  0
    2.3240    6.5031    6.4191 C   0  0  0  0  0
    2.1606    7.4010    7.1352 N   0  0  0  0  0
    3.3039    1.9371    2.7114 Cl  0  0  0  0  0
    7.9880    3.8649   -8.1444 Cl  0  0  0  0  0
    0.4898    2.6732   -6.0447 H   0  0  0  0  0
    0.2317    3.9610   -4.7846 H   0  0  0  0  0
    0.1643    0.8966   -4.2835 H   0  0  0  0  0
   -0.0909    2.1902   -3.0269 H   0  0  0  0  0
    2.4360    1.7530   -4.7538 H   0  0  0  0  0
    2.5811    2.8815   -2.3374 H   0  0  0  0  0
    5.4159    3.1516   -7.0737 H   0  0  0  0  0
    7.9518    5.9563   -3.9961 H   0  0  0  0  0
    4.6997    6.9949   -0.9722 H   0  0  0  0  0
    5.8093    5.6408   -0.7146 H   0  0  0  0  0
    4.7499    4.8872    1.2357 H   0  0  0  0  0
    4.9398    6.6218    1.3953 H   0  0  0  0  0
    2.7466    6.8621    1.7880 H   0  0  0  0  0
    1.0309    6.3521    0.0222 H   0  0  0  0  0
    2.3568    7.3977   -0.4486 H   0  0  0  0  0
    1.8446    4.5290   -1.2197 H   0  0  0  0  0
    2.0873    5.9401   -2.2625 H   0  0  0  0  0
    3.3765    2.1154    5.5046 H   0  0  0  0  0
    3.0010    3.9800    7.0729 H   0  0  0  0  0
    2.0448    6.5771    3.7820 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 31  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 52  1  0  0  0
 29 30  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3714860

>  <PubChem CID>
90038387

>  <Formula>
C23H20Cl2N6O

>  <Molecular Weight>
467.354000

>  <IUPAC Name>
4-chloro-3-[1-[7-chloro-2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidine-4-carbonyl]benzonitrile

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1NC2=NC3=CC(=NC=C3N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5)C#N)Cl)Cl

>  <Isomeric SMILES>
C1CC1NC2=NC3=CC(=NC=C3N=C2N4CCC(CC4)C(=O)C5=C(C=CC(=C5)C#N)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N6O/c24-17-4-1-13(11-26)9-16(17)21(32)14-5-7-31(8-6-14)23-22(28-15-2-3-15)29-18-10-20(25)27-12-19(18)30-23/h1,4,9-10,12,14-15H,2-3,5-8H2,(H,28,29)

>  <InChI Key>
CJZSGQYXEQRDRE-UHFFFAOYSA-N

