
 SCHEMBL1671936

 52 56  0  0  0  0  0  0  0  0999 V2000
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    4.4533   -0.4863    0.7689 C   0  0  0  0  0
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    3.7079    1.8176    0.3440 C   0  0  0  0  0
    2.9041    1.7595    1.4898 C   0  0  0  0  0
    2.9798    0.6298    2.3320 C   0  0  0  0  0
    3.7456   -0.4822    1.9696 C   0  0  0  0  0
    1.9458    2.7542    1.8057 N   0  0  0  0  0
    1.4764    3.6457    0.9002 N   0  0  0  0  0
    0.6772    4.4132    1.6419 C   0  0  0  0  0
    0.6311    3.9262    2.9470 C   0  0  0  0  0
    1.3910    2.8353    3.0530 N   0  0  0  0  0
    3.8275    2.9561   -0.6039 C   0  0  0  0  0
    3.6634    2.6952   -1.7981 O   0  0  0  0  0
    4.2405    4.2143   -0.1838 N   0  0  0  0  0
    4.5334    5.2058   -1.2005 C   0  0  0  0  0
    4.7020    6.5039   -0.4378 C   0  0  0  0  0
    3.4427    7.3512   -0.2243 C   0  0  0  0  0
    3.3256    6.7640    1.0669 N   0  0  0  0  0
    4.6285    6.1611    1.0509 C   0  0  0  0  0
    4.6458    4.6444    1.1487 C   0  0  0  0  0
    2.6443    7.2858    2.1628 C   0  0  0  0  0
    1.8167    8.3310    1.9649 N   0  0  0  0  0
    1.1289    8.8070    3.0212 C   0  0  0  0  0
    1.2090    8.2300    4.2674 C   0  0  0  0  0
    2.0649    7.1529    4.3876 C   0  0  0  0  0
    2.7957    6.6901    3.3546 N   0  0  0  0  0
    2.1817    6.4270    5.6932 C   0  0  0  0  0
    0.2404    9.9892    2.7704 C   0  0  0  0  0
    5.3296   -1.7276   -0.7544 H   0  0  0  0  0
    4.6513   -2.6163    0.6065 H   0  0  0  0  0
    6.1918   -1.7398    0.8048 H   0  0  0  0  0
    5.0451    0.6977   -0.9344 H   0  0  0  0  0
    2.3890    0.5718    3.2437 H   0  0  0  0  0
    3.7416   -1.3619    2.6105 H   0  0  0  0  0
    0.1878    5.2704    1.2000 H   0  0  0  0  0
    0.0918    4.2994    3.8052 H   0  0  0  0  0
    3.7405    5.2442   -1.9543 H   0  0  0  0  0
    5.4699    4.9141   -1.6888 H   0  0  0  0  0
    5.5780    7.0852   -0.7448 H   0  0  0  0  0
    3.6275    8.4310   -0.1902 H   0  0  0  0  0
    2.5887    7.1364   -0.8719 H   0  0  0  0  0
    5.3374    6.6931    1.6946 H   0  0  0  0  0
    5.6667    4.2789    1.3088 H   0  0  0  0  0
    4.0160    4.2581    1.9471 H   0  0  0  0  0
    0.6341    8.5963    5.1087 H   0  0  0  0  0
    2.8879    5.5933    5.6129 H   0  0  0  0  0
    1.2089    6.0192    5.9837 H   0  0  0  0  0
    2.5372    7.1048    6.4757 H   0  0  0  0  0
   -0.1739   10.3884    3.7007 H   0  0  0  0  0
   -0.5888    9.7009    2.1185 H   0  0  0  0  0
    0.8109   10.7876    2.2871 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1671936

>  <PubChem CID>
52919439

>  <Formula>
C21H23N7O

>  <Molecular Weight>
389.463000

>  <IUPAC Name>
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CN(C4C3)C5=NC(=CC(=N5)C)C

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CN(C4C3)C5=NC(=CC(=N5)C)C

>  <InChI Std. ID>
InChI=1S/C21H23N7O/c1-13-4-5-18(28-22-6-7-23-28)17(8-13)20(29)26-10-16-11-27(19(16)12-26)21-24-14(2)9-15(3)25-21/h4-9,16,19H,10-12H2,1-3H3

>  <InChI Key>
ACJPUSZQFBKUFF-UHFFFAOYSA-N

