
 SCHEMBL1279646

 51 54  0  0  0  0  0  0  0  0999 V2000
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    3.1213    1.7745   -0.4424 N   0  0  0  0  0
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    1.4673    3.3449   -0.9230 O   0  0  0  0  0
    3.5542    3.9431   -0.0094 N   0  0  0  0  0
    4.6208    3.2148    0.4931 C   0  0  0  0  0
    5.6621    3.6326    0.9810 O   0  0  0  0  0
    4.3346    1.8440    0.2781 N   0  0  0  0  0
    5.4153    0.9688   -0.1521 C   0  0  0  0  0
    5.9467    1.3092   -1.5288 C   0  0  0  0  0
    7.0076    2.2167   -1.6726 C   0  0  0  0  0
    7.4586    2.5887   -2.9390 C   0  0  0  0  0
    6.8558    2.0578   -4.0769 C   0  0  0  0  0
    5.8037    1.1529   -3.9487 C   0  0  0  0  0
    5.3499    0.7802   -2.6822 C   0  0  0  0  0
    3.4678    5.3247    0.0136 C   0  0  0  0  0
    2.4401    6.0979   -0.4800 C   0  0  0  0  0
    2.7572    7.3975   -0.2056 N   0  0  0  0  0
    3.9673    7.5369    0.3716 N   0  0  0  0  0
    4.3874    6.2746    0.5198 C   0  0  0  0  0
    1.9368    8.5674   -0.4886 C   0  0  0  0  0
    0.9698    8.8036    0.6136 C   0  0  0  0  0
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    1.1604    9.5644    1.8011 C   0  0  0  0  0
    2.3580   10.3165    2.2455 C   0  0  0  0  0
   -1.1885    7.4713   -0.0922 C   0  0  0  0  0
    1.0236   -0.2297    1.3675 H   0  0  0  0  0
    1.1127    1.5389    1.4398 H   0  0  0  0  0
    2.4870    0.5632    1.9771 H   0  0  0  0  0
    1.4194    0.6919   -0.8950 H   0  0  0  0  0
    2.8001   -0.2805   -0.3833 H   0  0  0  0  0
    5.0721   -0.0707   -0.1196 H   0  0  0  0  0
    6.2277    1.0479    0.5817 H   0  0  0  0  0
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    1.5141    5.8380   -0.9729 H   0  0  0  0  0
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    1.4246    8.3852   -1.4401 H   0  0  0  0  0
    2.6068    9.4222   -0.6309 H   0  0  0  0  0
    3.2763    9.8886    1.8351 H   0  0  0  0  0
    2.4478   10.3053    3.3372 H   0  0  0  0  0
    2.2909   11.3586    1.9172 H   0  0  0  0  0
   -0.7353    6.4850   -0.2290 H   0  0  0  0  0
   -1.3426    7.9200   -1.0784 H   0  0  0  0  0
   -2.1696    7.3265    0.3718 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279646

>  <PubChem CID>
57422495

>  <Formula>
C20H22N6O3

>  <Molecular Weight>
394.435000

>  <IUPAC Name>
1-benzyl-4-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-ethyl-1,2,4-triazolidine-3,5-dione

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=O)N(C(=O)N1CC2=CC=CC=C2)C3=CN(N=C3)CC4=C(ON=C4C)C

>  <Isomeric SMILES>
CCN1C(=O)N(C(=O)N1CC2=CC=CC=C2)C3=CN(N=C3)CC4=C(ON=C4C)C

>  <InChI Std. ID>
InChI=1S/C20H22N6O3/c1-4-24-19(27)26(20(28)25(24)11-16-8-6-5-7-9-16)17-10-21-23(12-17)13-18-14(2)22-29-15(18)3/h5-10,12H,4,11,13H2,1-3H3

>  <InChI Key>
BTLCMQNNBQBXLV-UHFFFAOYSA-N

