
 CHEMBL3916279

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.5197    0.4160    0.7494 C   0  0  0  0  0
    2.6021    0.2731   -0.2816 C   0  0  0  0  0
    2.6075   -0.7015   -1.0329 O   0  0  0  0  0
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    3.5997    2.4512    0.5013 C   0  0  0  0  0
    3.8468    4.8669    0.4472 N   0  0  0  0  0
    4.0325    6.0205   -0.2270 C   0  0  0  0  0
    4.2916    6.0127   -1.6320 C   0  0  0  0  0
    4.5006    4.8430   -2.2891 N   0  0  0  0  0
    4.3031    7.2443   -2.3619 N   0  0  0  0  0
    2.8917    7.6248   -2.6405 C   0  0  0  0  0
    2.8255    8.9053   -3.5163 C   0  0  0  0  0
    3.6030    8.8620   -4.7827 N   0  0  0  0  0
    4.9847    8.4396   -4.4351 C   0  0  0  0  0
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    2.9535    7.9730   -5.7645 C   0  0  0  0  0
    3.5854    8.0111   -7.1401 C   0  0  0  0  0
    4.5348    7.0499   -7.5111 C   0  0  0  0  0
    5.1598    7.0770   -8.7524 C   0  0  0  0  0
    4.8107    8.0732   -9.6544 C   0  0  0  0  0
    3.8590    9.0344   -9.3267 C   0  0  0  0  0
    3.2482    9.0088   -8.0715 C   0  0  0  0  0
    5.4051    8.1091  -10.8520 F   0  0  0  0  0
    4.8749    6.0829   -6.6486 F   0  0  0  0  0
    3.8569    7.2365    0.4745 N   0  0  0  0  0
    4.2684    7.1988    1.8887 C   0  0  0  0  0
    3.9728    8.5362    2.5446 C   0  0  0  0  0
    3.7994    8.2040    4.0125 C   0  0  0  0  0
    3.5044    6.8098    4.1231 O   0  0  0  0  0
    3.4931    6.2484    2.8019 C   0  0  0  0  0
    0.8627    1.2515    0.4940 H   0  0  0  0  0
    1.9521    0.5628    1.7506 H   0  0  0  0  0
    0.9156   -0.4974    0.7823 H   0  0  0  0  0
    4.5767    0.2676   -1.9223 H   0  0  0  0  0
    5.5677    1.2307   -0.8253 H   0  0  0  0  0
    3.6237    2.2604   -2.9684 H   0  0  0  0  0
    5.3883    2.4342   -2.9595 H   0  0  0  0  0
    4.3530    2.2647    1.2706 H   0  0  0  0  0
    2.6373    2.6116    0.9974 H   0  0  0  0  0
    2.3530    7.8288   -1.7081 H   0  0  0  0  0
    2.3657    6.8076   -3.1536 H   0  0  0  0  0
    1.7774    9.1508   -3.7266 H   0  0  0  0  0
    3.2095    9.7458   -2.9221 H   0  0  0  0  0
    5.6067    8.3663   -5.3337 H   0  0  0  0  0
    5.4371    9.2514   -3.8502 H   0  0  0  0  0
    4.7423    6.2947   -4.2340 H   0  0  0  0  0
    6.1427    6.9561   -3.3695 H   0  0  0  0  0
    1.9090    8.2954   -5.8933 H   0  0  0  0  0
    2.8894    6.9366   -5.4192 H   0  0  0  0  0
    5.9062    6.3368   -9.0068 H   0  0  0  0  0
    3.6005    9.7953  -10.0577 H   0  0  0  0  0
    2.5135    9.7703   -7.8186 H   0  0  0  0  0
    4.3831    7.9354   -0.0566 H   0  0  0  0  0
    5.3450    6.9952    1.9654 H   0  0  0  0  0
    3.0438    8.9686    2.1561 H   0  0  0  0  0
    4.7647    9.2737    2.3846 H   0  0  0  0  0
    4.7088    8.4049    4.5862 H   0  0  0  0  0
    2.9786    8.7704    4.4626 H   0  0  0  0  0
    3.9560    5.2570    2.8652 H   0  0  0  0  0
    2.4503    6.1306    2.4962 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
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 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
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 33 34  1  0  0  0
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 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3916279

>  <PubChem CID>
118159198

>  <Formula>
C24H30F2N6O2

>  <Molecular Weight>
472.541000

>  <IUPAC Name>
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)N1CCC2=C(C1)N=C(C(=N2)N3CCN(CC3)CC4=C(C=C(C=C4)F)F)NC5CCOC5

>  <Isomeric SMILES>
CC(=O)N1CCC2=C(C1)N=C(C(=N2)N3CCN(CC3)CC4=C(C=C(C=C4)F)F)N[C@H]5CCOC5

>  <InChI Std. ID>
InChI=1S/C24H30F2N6O2/c1-16(33)32-6-4-21-22(14-32)28-23(27-19-5-11-34-15-19)24(29-21)31-9-7-30(8-10-31)13-17-2-3-18(25)12-20(17)26/h2-3,12,19H,4-11,13-15H2,1H3,(H,27,28)/t19-/m0/s1

>  <InChI Key>
DDOBOIJPLXJEPX-IBGZPJMESA-N

