
 MLS001076459

 51 54  0  0  0  0  0  0  0  0999 V2000
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    3.3719    0.4614   -0.0474 C   0  0  0  0  0
    2.6377    0.6179   -1.3913 C   0  0  0  0  0
    3.4421    1.4147   -2.4188 C   0  0  0  0  0
    4.7854    0.8567   -2.5558 N   0  0  0  0  0
    5.5568    0.8112   -1.3167 C   0  0  0  0  0
    4.8161   -0.0213   -0.2705 C   0  0  0  0  0
    5.3281    0.3052   -3.7173 C   0  0  0  0  0
    6.4584   -0.1913   -3.7235 O   0  0  0  0  0
    4.4405    0.3057   -4.9701 C   0  0  0  0  0
    5.1870   -0.1178   -6.1478 N   0  0  0  0  0
    5.9378    0.8390   -6.8381 C   0  0  0  0  0
    5.9251    2.0335   -6.5539 O   0  0  0  0  0
    6.7078    0.3010   -7.9269 C   0  0  0  0  0
    7.5091    0.9493   -8.8343 C   0  0  0  0  0
    8.0654   -0.0281   -9.6958 C   0  0  0  0  0
    7.5825   -1.2808   -9.2759 C   0  0  0  0  0
    6.7167   -1.0485   -8.2013 N   0  0  0  0  0
    5.9076   -1.9021   -7.4326 C   0  0  0  0  0
    5.1634   -1.4700   -6.4562 N   0  0  0  0  0
    5.9082   -3.3566   -7.7734 C   0  0  0  0  0
    8.0056   -2.4520   -9.9343 C   0  0  0  0  0
    8.8989   -2.3449  -11.0050 C   0  0  0  0  0
    9.3643   -1.1076  -11.4336 C   0  0  0  0  0
    8.9476    0.0666  -10.7989 C   0  0  0  0  0
    9.3881    1.3173  -11.1532 O   0  0  0  0  0
    9.6444    1.5030  -12.5408 C   0  0  0  0  0
    3.8220    1.6069    1.7418 H   0  0  0  0  0
    2.2941    2.0485    0.9711 H   0  0  0  0  0
    3.8258    2.5857    0.2679 H   0  0  0  0  0
    2.8457   -0.3044    0.5371 H   0  0  0  0  0
    1.6583    1.0872   -1.2417 H   0  0  0  0  0
    2.4494   -0.3836   -1.8001 H   0  0  0  0  0
    2.9027    1.4209   -3.3675 H   0  0  0  0  0
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    4.0600    1.3157   -5.1473 H   0  0  0  0  0
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    7.6863    2.0176   -8.8701 H   0  0  0  0  0
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    6.8968   -3.7870   -7.5944 H   0  0  0  0  0
    5.5931   -3.5088   -8.8088 H   0  0  0  0  0
    7.6831   -3.4427   -9.6380 H   0  0  0  0  0
    9.2424   -3.2479  -11.5061 H   0  0  0  0  0
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    9.7138    2.5793  -12.7264 H   0  0  0  0  0
    8.8314    1.1084  -13.1604 H   0  0  0  0  0
   10.6033    1.0562  -12.8210 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
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M  END

>  <Chemical Name>
MLS001076459

>  <PubChem CID>
16011176

>  <Formula>
C20H24N4O3

>  <Molecular Weight>
368.437000

>  <IUPAC Name>
9-methoxy-4-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,2,4]triazino[4,5-a]indol-1-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)CN2C(=O)C3=CC4=C(N3C(=N2)C)C=CC=C4OC

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)CN2C(=O)C3=CC4=C(N3C(=N2)C)C=CC=C4OC

>  <InChI Std. ID>
InChI=1S/C20H24N4O3/c1-13-7-9-22(10-8-13)19(25)12-23-20(26)17-11-15-16(24(17)14(2)21-23)5-4-6-18(15)27-3/h4-6,11,13H,7-10,12H2,1-3H3

>  <InChI Key>
BMAJPKDTRBOYFF-UHFFFAOYSA-N

