
 CHEMBL3969026

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.0766    2.2868   -0.2422 C   0  0  0  0  0
    4.1976    1.3601   -0.3951 N   0  0  0  0  0
    4.1883    0.3545    0.6779 C   0  0  0  0  0
    5.2653   -0.6983    0.4190 C   0  0  0  0  0
    6.6099   -0.0707    0.1966 C   0  0  0  0  0
    6.7166    1.2339   -0.2791 C   0  0  0  0  0
    5.4791    2.1014   -0.3953 C   0  0  0  0  0
    7.9227    1.8112   -0.5309 N   0  0  0  0  0
    9.0254    1.0521   -0.3080 C   0  0  0  0  0
    8.9048   -0.2707    0.2206 C   0  0  0  0  0
    7.6955   -0.8362    0.4472 N   0  0  0  0  0
   10.0818   -1.0200    0.5084 N   0  0  0  0  0
    9.9756   -2.0822    1.5141 C   0  0  0  0  0
    9.3752   -3.4220    1.2024 C   0  0  0  0  0
   10.8549   -3.2964    1.4190 C   0  0  0  0  0
   10.3214    1.6160   -0.5282 N   0  0  0  0  0
   10.9178    1.0429   -1.7518 C   0  0  0  0  0
   12.0994    1.8975   -2.2323 C   0  0  0  0  0
   12.7700    2.6946   -1.1032 C   0  0  0  0  0
   11.7228    3.6244   -0.4465 C   0  0  0  0  0
   10.2888    3.0833   -0.5217 C   0  0  0  0  0
   13.4525    1.8221   -0.0209 C   0  0  0  0  0
   14.4663    0.8405   -0.5601 C   0  0  0  0  0
   14.2608   -0.5362   -0.4222 C   0  0  0  0  0
   15.1907   -1.4617   -0.8804 C   0  0  0  0  0
   16.3502   -1.0013   -1.4877 C   0  0  0  0  0
   16.5885    0.3607   -1.6378 C   0  0  0  0  0
   15.6508    1.2838   -1.1704 C   0  0  0  0  0
   17.2571   -1.8813   -1.9307 F   0  0  0  0  0
   13.1461   -0.9861    0.1703 F   0  0  0  0  0
   14.0684    2.6871    0.8497 F   0  0  0  0  0
    2.1241    1.7479   -0.2976 H   0  0  0  0  0
    3.0706    3.0225   -1.0536 H   0  0  0  0  0
    3.1100    2.8242    0.7127 H   0  0  0  0  0
    3.2168   -0.1540    0.7131 H   0  0  0  0  0
    4.3453    0.8263    1.6575 H   0  0  0  0  0
    5.0089   -1.2857   -0.4716 H   0  0  0  0  0
    5.3132   -1.3895    1.2681 H   0  0  0  0  0
    5.5092    2.8090    0.4441 H   0  0  0  0  0
    5.5522    2.6797   -1.3241 H   0  0  0  0  0
   10.8182   -0.3361    0.6887 H   0  0  0  0  0
    9.7910   -1.6859    2.5101 H   0  0  0  0  0
    9.0076   -3.5839    0.1966 H   0  0  0  0  0
    8.7741   -3.8841    1.9761 H   0  0  0  0  0
   11.2712   -3.6903    2.3376 H   0  0  0  0  0
   11.4977   -3.3959    0.5529 H   0  0  0  0  0
   10.1841    0.9722   -2.5665 H   0  0  0  0  0
   11.2840    0.0303   -1.5545 H   0  0  0  0  0
   12.8197    1.2703   -2.7694 H   0  0  0  0  0
   11.7275    2.6145   -2.9775 H   0  0  0  0  0
   13.5423    3.3400   -1.5425 H   0  0  0  0  0
   11.9854    3.8174    0.6009 H   0  0  0  0  0
   11.7432    4.6044   -0.9403 H   0  0  0  0  0
    9.7358    3.4701    0.3443 H   0  0  0  0  0
    9.7997    3.4666   -1.4277 H   0  0  0  0  0
   12.7046    1.2924    0.5770 H   0  0  0  0  0
   15.0168   -2.5239   -0.7602 H   0  0  0  0  0
   17.5089    0.6956   -2.1075 H   0  0  0  0  0
   15.8524    2.3489   -1.2680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
 19 22  1  0  0  0
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 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 31  1  0  0  0
 22 23  1  0  0  0
 22 56  1  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
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 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3969026

>  <PubChem CID>
118159174

>  <Formula>
C23H28F3N5

>  <Molecular Weight>
431.507000

>  <IUPAC Name>
N-cyclopropyl-3-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1CCC2=C(C1)N=C(C(=N2)NC3CC3)N4CCC(CC4)C(C5=C(C=C(C=C5)F)F)F

>  <Isomeric SMILES>
CN1CCC2=C(C1)N=C(C(=N2)NC3CC3)N4CCC(CC4)C(C5=C(C=C(C=C5)F)F)F

>  <InChI Std. ID>
InChI=1S/C23H28F3N5/c1-30-9-8-19-20(13-30)29-23(22(28-19)27-16-3-4-16)31-10-6-14(7-11-31)21(26)17-5-2-15(24)12-18(17)25/h2,5,12,14,16,21H,3-4,6-11,13H2,1H3,(H,27,28)

>  <InChI Key>
GZJWUTGKWXOMFU-UHFFFAOYSA-N

