
 CHEMBL3902681

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.7191    1.3180   -3.2291 C   0  0  0  0  0
    2.3594    1.3932   -1.7447 C   0  0  0  0  0
    0.8715    1.1088   -1.5455 C   0  0  0  0  0
    3.1317    0.4057   -0.9856 N   0  0  0  0  0
    4.4378    0.8036   -0.6194 C   0  0  0  0  0
    4.7146    2.1258   -0.5085 N   0  0  0  0  0
    5.9538    2.4690   -0.0811 C   0  0  0  0  0
    6.9192    1.5114    0.1936 C   0  0  0  0  0
    8.2750    1.9159    0.6814 C   0  0  0  0  0
    8.6430    3.2818    0.1237 C   0  0  0  0  0
    7.6291    4.2864    0.4436 N   0  0  0  0  0
    6.2309    3.9348    0.1410 C   0  0  0  0  0
    8.0558    5.6231    0.5206 C   0  0  0  0  0
    9.2357    5.9072    0.3051 O   0  0  0  0  0
    7.1029    6.6660    0.8355 C   0  0  0  0  0
    7.1367    8.0194    0.5777 C   0  0  0  0  0
    5.9685    8.5194    1.1742 C   0  0  0  0  0
    5.2656    7.5589    1.7753 N   0  0  0  0  0
    5.9956    6.3984    1.5837 O   0  0  0  0  0
    6.6694    0.1895    0.0859 N   0  0  0  0  0
    5.4193   -0.1805   -0.2860 C   0  0  0  0  0
    5.0924   -1.5854   -0.3144 N   0  0  0  0  0
    4.4122   -1.8809    0.9685 C   0  0  0  0  0
    4.1310   -3.3800    1.0921 C   0  0  0  0  0
    5.4145   -4.1999    0.9389 C   0  0  0  0  0
    6.0559   -3.8652   -0.4072 C   0  0  0  0  0
    6.3360   -2.3669   -0.5042 C   0  0  0  0  0
    6.2970   -3.8136    2.0014 O   0  0  0  0  0
    6.8894   -4.7735    2.7650 C   0  0  0  0  0
    7.1934   -4.4016    4.0814 C   0  0  0  0  0
    7.8214   -5.2778    4.9577 C   0  0  0  0  0
    8.1628   -6.5414    4.5006 C   0  0  0  0  0
    7.8946   -6.9266    3.1909 C   0  0  0  0  0
    7.2622   -6.0397    2.3134 C   0  0  0  0  0
    8.7679   -7.4008    5.3312 F   0  0  0  0  0
    6.8667   -3.1777    4.5244 F   0  0  0  0  0
    3.7846    1.5132   -3.3902 H   0  0  0  0  0
    2.1522    2.0575   -3.8044 H   0  0  0  0  0
    2.4990    0.3269   -3.6417 H   0  0  0  0  0
    2.5302    2.4145   -1.3833 H   0  0  0  0  0
    0.6035    0.1022   -1.8833 H   0  0  0  0  0
    0.2617    1.8299   -2.1012 H   0  0  0  0  0
    0.6022    1.1887   -0.4866 H   0  0  0  0  0
    3.2120   -0.5005   -1.4473 H   0  0  0  0  0
    8.2552    1.9438    1.7774 H   0  0  0  0  0
    9.0226    1.1757    0.3754 H   0  0  0  0  0
    9.6150    3.5814    0.5314 H   0  0  0  0  0
    8.7407    3.2509   -0.9691 H   0  0  0  0  0
    5.9328    4.4952   -0.7529 H   0  0  0  0  0
    5.6029    4.2475    0.9783 H   0  0  0  0  0
    7.9032    8.5522    0.0356 H   0  0  0  0  0
    5.5990    9.5351    1.2040 H   0  0  0  0  0
    3.4511   -1.3565    1.0283 H   0  0  0  0  0
    5.0191   -1.5493    1.8226 H   0  0  0  0  0
    3.6835   -3.5732    2.0742 H   0  0  0  0  0
    3.4051   -3.6868    0.3291 H   0  0  0  0  0
    5.1499   -5.2625    0.9852 H   0  0  0  0  0
    7.0023   -4.4063   -0.5203 H   0  0  0  0  0
    5.3940   -4.1770   -1.2241 H   0  0  0  0  0
    7.1042   -2.1187    0.2401 H   0  0  0  0  0
    6.7506   -2.1533   -1.4979 H   0  0  0  0  0
    8.0401   -4.9763    5.9743 H   0  0  0  0  0
    8.1900   -7.9189    2.8559 H   0  0  0  0  0
    7.0945   -6.3484    1.2872 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 20  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 13 14  2  0  0  0
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 28 29  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
 31 62  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3902681

>  <PubChem CID>
118159320

>  <Formula>
C25H28F2N6O3

>  <Molecular Weight>
498.535000

>  <IUPAC Name>
[2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]-(1,2-oxazol-5-yl)methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C3=CC=NO3)N=C1N4CCC(CC4)OC5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C3=CC=NO3)N=C1N4CCC(CC4)OC5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C25H28F2N6O3/c1-15(2)29-23-24(32-10-6-17(7-11-32)35-21-4-3-16(26)13-18(21)27)31-19-8-12-33(14-20(19)30-23)25(34)22-5-9-28-36-22/h3-5,9,13,15,17H,6-8,10-12,14H2,1-2H3,(H,29,30)

>  <InChI Key>
DFRPGOORGHJXGT-UHFFFAOYSA-N

