
 CHEMBL3718594

 51 55  0  0  0  0  0  0  0  0999 V2000
    8.2268    1.0401    0.2273 C   0  0  0  0  0
    8.2271    1.6952   -1.1228 C   0  0  0  0  0
    7.1549    0.7025   -0.7713 C   0  0  0  0  0
    5.7786    1.1426   -0.5456 N   0  0  0  0  0
    4.9045    0.2975    0.1892 C   0  0  0  0  0
    5.3899   -0.8273    0.7736 N   0  0  0  0  0
    4.5450   -1.5526    1.5282 C   0  0  0  0  0
    3.2012   -1.1680    1.6934 C   0  0  0  0  0
    2.4222   -1.9632    2.5123 C   0  0  0  0  0
    2.8417   -3.0818    3.1509 N   0  0  0  0  0
    4.1291   -3.4234    2.9595 C   0  0  0  0  0
    4.9975   -2.6941    2.1659 C   0  0  0  0  0
    2.6979   -0.0740    1.0978 N   0  0  0  0  0
    3.5419    0.6842    0.3616 C   0  0  0  0  0
    3.0538    1.9162   -0.1926 N   0  0  0  0  0
    3.3708    2.9695    0.8004 C   0  0  0  0  0
    2.7415    4.3048    0.4005 C   0  0  0  0  0
    1.2269    4.1816    0.1500 C   0  0  0  0  0
    1.0149    3.1051   -0.9176 C   0  0  0  0  0
    1.6165    1.7730   -0.4844 C   0  0  0  0  0
    0.4686    3.9644    1.4733 C   0  0  0  0  0
    0.9530    4.3028    2.5540 O   0  0  0  0  0
   -0.9020    3.3916    1.5007 C   0  0  0  0  0
   -1.1455    2.3549    2.4108 C   0  0  0  0  0
   -2.4098    1.7788    2.5369 C   0  0  0  0  0
   -3.4579    2.2281    1.7417 C   0  0  0  0  0
   -3.2352    3.2671    0.8378 C   0  0  0  0  0
   -1.9692    3.8650    0.7300 C   0  0  0  0  0
   -1.8492    5.2168   -0.3374 Cl  0  0  0  0  0
   -0.1600    1.8653    3.1751 F   0  0  0  0  0
    8.9728    0.2837    0.4365 H   0  0  0  0  0
    7.9441    1.6370    1.0864 H   0  0  0  0  0
    8.9907    1.3910   -1.8283 H   0  0  0  0  0
    7.9601    2.7435   -1.1746 H   0  0  0  0  0
    7.2171   -0.2685   -1.2587 H   0  0  0  0  0
    5.2571    1.5103   -1.3402 H   0  0  0  0  0
    1.3830   -1.6955    2.6887 H   0  0  0  0  0
    4.4573   -4.3187    3.4760 H   0  0  0  0  0
    6.0314   -3.0069    2.0500 H   0  0  0  0  0
    4.4566    3.1177    0.8576 H   0  0  0  0  0
    3.0254    2.6858    1.8032 H   0  0  0  0  0
    2.9500    5.0510    1.1765 H   0  0  0  0  0
    3.2228    4.6687   -0.5171 H   0  0  0  0  0
    0.8958    5.1494   -0.2397 H   0  0  0  0  0
   -0.0443    2.9606   -1.1482 H   0  0  0  0  0
    1.4914    3.4317   -1.8518 H   0  0  0  0  0
    1.0441    1.4105    0.3775 H   0  0  0  0  0
    1.4838    1.0508   -1.3002 H   0  0  0  0  0
   -2.5658    0.9830    3.2616 H   0  0  0  0  0
   -4.4469    1.7821    1.8325 H   0  0  0  0  0
   -4.0651    3.6261    0.2309 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  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
  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 13  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  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 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 47  1  0  0  0
 20 48  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 30  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718594

>  <PubChem CID>
90038404

>  <Formula>
C22H21ClFN5O

>  <Molecular Weight>
425.892000

>  <IUPAC Name>
(2-chloro-6-fluorophenyl)-[1-[2-(cyclopropylamino)pyrido[3,4-b]pyrazin-3-yl]piperidin-4-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC=C5Cl)F

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=NC=C3)N=C2N4CCC(CC4)C(=O)C5=C(C=CC=C5Cl)F

>  <InChI Std. ID>
InChI=1S/C22H21ClFN5O/c23-15-2-1-3-16(24)19(15)20(30)13-7-10-29(11-8-13)22-21(26-14-4-5-14)27-17-6-9-25-12-18(17)28-22/h1-3,6,9,12-14H,4-5,7-8,10-11H2,(H,26,27)

>  <InChI Key>
FTDZFNUBIATCDP-UHFFFAOYSA-N

