
 CHEMBL3958294

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.0084    1.6513   -1.8600 C   0  0  0  0  0
    2.1182    1.3020   -0.3761 C   0  0  0  0  0
    0.7777    0.7821    0.1432 C   0  0  0  0  0
    3.1352    0.2697   -0.1555 N   0  0  0  0  0
    4.4739    0.7104   -0.0813 C   0  0  0  0  0
    4.7192    2.0429   -0.0103 N   0  0  0  0  0
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    7.0472    1.5149    0.1645 C   0  0  0  0  0
    8.4709    1.9473    0.3593 C   0  0  0  0  0
    8.6782    3.3384   -0.2154 C   0  0  0  0  0
    7.6985    4.2516    0.3697 N   0  0  0  0  0
    6.2936    3.9253    0.1027 C   0  0  0  0  0
    7.9943    5.3914    1.0933 C   0  0  0  0  0
    7.1290    6.1819    1.4670 O   0  0  0  0  0
    9.4421    5.6338    1.4333 C   0  0  0  0  0
    6.8283    0.1862    0.0842 N   0  0  0  0  0
    5.5455   -0.2350   -0.0368 C   0  0  0  0  0
    5.3126   -1.6428   -0.1576 N   0  0  0  0  0
    4.8041   -2.1647    1.1475 C   0  0  0  0  0
    4.7003   -3.7094    1.1135 C   0  0  0  0  0
    5.9823   -4.2905    0.7125 N   0  0  0  0  0
    6.4079   -3.8489   -0.6119 C   0  0  0  0  0
    6.5694   -2.3209   -0.6065 C   0  0  0  0  0
    6.9051   -4.5335    1.7222 C   0  0  0  0  0
    6.5879   -4.6177    2.9045 O   0  0  0  0  0
    8.1833   -4.6198    1.2705 O   0  0  0  0  0
    9.2889   -4.7643    2.2042 C   0  0  0  0  0
    9.2072   -6.0920    2.9658 C   0  0  0  0  0
   10.5517   -4.7832    1.3274 C   0  0  0  0  0
    9.3871   -3.5636    3.1555 C   0  0  0  0  0
    2.9609    2.0155   -2.2585 H   0  0  0  0  0
    1.2599    2.4357   -2.0175 H   0  0  0  0  0
    1.7136    0.7791   -2.4539 H   0  0  0  0  0
    2.3388    2.2111    0.1973 H   0  0  0  0  0
    0.4638   -0.1240   -0.3857 H   0  0  0  0  0
   -0.0050    1.5389    0.0196 H   0  0  0  0  0
    0.8441    0.5400    1.2097 H   0  0  0  0  0
    3.0974   -0.5076   -0.8121 H   0  0  0  0  0
    8.6833    1.9480    1.4357 H   0  0  0  0  0
    9.1533    1.2362   -0.1184 H   0  0  0  0  0
    9.7046    3.6651   -0.0392 H   0  0  0  0  0
    8.5219    3.3404   -1.3018 H   0  0  0  0  0
    6.0623    4.3163   -0.8957 H   0  0  0  0  0
    5.6366    4.4220    0.8242 H   0  0  0  0  0
    9.8626    4.7610    1.9407 H   0  0  0  0  0
    9.5169    6.4854    2.1159 H   0  0  0  0  0
   10.0073    5.8636    0.5268 H   0  0  0  0  0
    3.8100   -1.7636    1.3701 H   0  0  0  0  0
    5.4816   -1.8702    1.9606 H   0  0  0  0  0
    4.3899   -4.0893    2.0927 H   0  0  0  0  0
    3.9509   -4.0247    0.3781 H   0  0  0  0  0
    7.3456   -4.3319   -0.9051 H   0  0  0  0  0
    5.6377   -4.1533   -1.3297 H   0  0  0  0  0
    7.4089   -2.0868    0.0624 H   0  0  0  0  0
    6.8241   -1.9880   -1.6200 H   0  0  0  0  0
    8.3725   -6.1091    3.6725 H   0  0  0  0  0
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    9.0517   -6.9273    2.2741 H   0  0  0  0  0
   10.6334   -3.8609    0.7406 H   0  0  0  0  0
   10.5152   -5.6081    0.6069 H   0  0  0  0  0
   11.4614   -4.8898    1.9288 H   0  0  0  0  0
    9.3951   -2.6221    2.5947 H   0  0  0  0  0
   10.2964   -3.6124    3.7650 H   0  0  0  0  0
    8.5389   -3.5105    3.8438 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  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 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 21 22  1  0  0  0
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 26 27  1  0  0  0
 27 30  1  0  0  0
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 27 28  1  0  0  0
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 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3958294

>  <PubChem CID>
118159271

>  <Formula>
C21H34N6O3

>  <Molecular Weight>
418.542000

>  <IUPAC Name>
tert-butyl 4-[6-acetyl-3-(propan-2-ylamino)-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-2-yl]piperazine-1-carboxylate

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C)N=C1N3CCN(CC3)C(=O)OC(C)(C)C

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(CCN(C2)C(=O)C)N=C1N3CCN(CC3)C(=O)OC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C21H34N6O3/c1-14(2)22-18-19(24-16-7-8-27(15(3)28)13-17(16)23-18)25-9-11-26(12-10-25)20(29)30-21(4,5)6/h14H,7-13H2,1-6H3,(H,22,23)

>  <InChI Key>
CJEZYFCOYOMTCD-UHFFFAOYSA-N

