
 CHEMBL3927734

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.3861    0.3873   -2.1045 C   0  0  0  0  0
    2.4049    0.9506   -0.6823 C   0  0  0  0  0
    1.0574    0.7148   -0.0021 C   0  0  0  0  0
    3.4437    0.2851    0.1080 N   0  0  0  0  0
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    4.8729    2.1714   -0.2508 N   0  0  0  0  0
    6.1344    2.6674   -0.2782 C   0  0  0  0  0
    7.2502    1.8545   -0.0999 C   0  0  0  0  0
    8.6481    2.4122   -0.1482 C   0  0  0  0  0
    8.7216    3.8249   -0.5196 N   0  0  0  0  0
    7.6232    4.6627   -0.0423 C   0  0  0  0  0
    6.2870    4.1364   -0.5543 C   0  0  0  0  0
    9.8696    4.4254   -1.0114 C   0  0  0  0  0
    9.9770    5.6425   -1.1439 O   0  0  0  0  0
   11.0022    3.5155   -1.4196 C   0  0  0  0  0
    7.1340    0.5314    0.1605 N   0  0  0  0  0
    5.8810    0.0271    0.2393 C   0  0  0  0  0
    5.7062   -1.3558    0.5951 N   0  0  0  0  0
    5.5478   -1.3912    2.0604 C   0  0  0  0  0
    5.3658   -2.8353    2.5241 C   0  0  0  0  0
    6.4674   -3.7691    2.0195 C   0  0  0  0  0
    6.6680   -3.6074    0.5080 C   0  0  0  0  0
    6.8498   -2.1452    0.1052 C   0  0  0  0  0
    8.0278   -3.6072    2.9003 S   0  0  0  0  0
    8.8733   -4.7224    2.5185 O   0  0  0  0  0
    8.5168   -2.2474    2.7861 O   0  0  0  0  0
    7.6279   -3.8675    4.6170 C   0  0  0  0  0
    7.8098   -2.8275    5.5373 C   0  0  0  0  0
    7.5131   -3.0446    6.8825 C   0  0  0  0  0
    7.0458   -4.2907    7.2903 C   0  0  0  0  0
    6.8761   -5.3301    6.3800 C   0  0  0  0  0
    7.1752   -5.1248    5.0324 C   0  0  0  0  0
    6.7626   -4.4952    8.5833 F   0  0  0  0  0
    3.3491    0.5381   -2.6035 H   0  0  0  0  0
    1.6142    0.8777   -2.7071 H   0  0  0  0  0
    2.1801   -0.6893   -2.1036 H   0  0  0  0  0
    2.5485    2.0366   -0.7281 H   0  0  0  0  0
    0.8285   -0.3531    0.0811 H   0  0  0  0  0
    0.2496    1.1954   -0.5647 H   0  0  0  0  0
    1.0585    1.1350    1.0097 H   0  0  0  0  0
    3.5396   -0.7088   -0.1045 H   0  0  0  0  0
    9.1006    2.3204    0.8468 H   0  0  0  0  0
    9.2373    1.8091   -0.8448 H   0  0  0  0  0
    7.7513    5.7034   -0.3577 H   0  0  0  0  0
    7.6575    4.6486    1.0543 H   0  0  0  0  0
    6.2185    4.2863   -1.6383 H   0  0  0  0  0
    5.4690    4.6932   -0.0842 H   0  0  0  0  0
   11.3292    2.9062   -0.5745 H   0  0  0  0  0
   11.8508    4.1205   -1.7517 H   0  0  0  0  0
   10.6876    2.8820   -2.2538 H   0  0  0  0  0
    4.6544   -0.8315    2.3658 H   0  0  0  0  0
    6.4019   -0.9307    2.5706 H   0  0  0  0  0
    5.2814   -2.8625    3.6145 H   0  0  0  0  0
    4.4069   -3.2020    2.1328 H   0  0  0  0  0
    6.1567   -4.8068    2.2053 H   0  0  0  0  0
    7.5273   -4.1925    0.1608 H   0  0  0  0  0
    5.7847   -4.0073   -0.0070 H   0  0  0  0  0
    7.8107   -1.7771    0.4796 H   0  0  0  0  0
    6.8871   -2.0934   -0.9908 H   0  0  0  0  0
    8.1907   -1.8581    5.2224 H   0  0  0  0  0
    7.6519   -2.2560    7.6159 H   0  0  0  0  0
    6.5240   -6.2958    6.7313 H   0  0  0  0  0
    7.0709   -5.9456    4.3269 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
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 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
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 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3927734

>  <PubChem CID>
118159373

>  <Formula>
C23H30FN5O3S

>  <Molecular Weight>
475.583000

>  <IUPAC Name>
1-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-2-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)S(=O)(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CN(CC2)C(=O)C)N=C1N3CCC(CC3)S(=O)(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H30FN5O3S/c1-15(2)25-22-23(27-21-14-29(16(3)30)13-10-20(21)26-22)28-11-8-19(9-12-28)33(31,32)18-6-4-17(24)5-7-18/h4-7,15,19H,8-14H2,1-3H3,(H,25,26)

>  <InChI Key>
DATMUIHVACAMGB-UHFFFAOYSA-N

