69523084
  -OEChem-04182416052D

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    2.0000   -4.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2764   -3.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    1.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -0.4794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083    0.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2048    2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155    3.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298    0.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    3.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8476    4.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426   -4.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2652    1.9107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4828    0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3906    5.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 31  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69523084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAAAAAAWAAAAA8WLEAAAAAAFgB/AAAHgAYAAAADAjhngY/8LfIFACiAzZnZACShCsxgqAd2CA4ZJiKKKLA2NGHpAhomALYyCcQgIAOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dimethyl-N4-[4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dimethyl-N4-[4-[6-(4-morpholinyl)-3-pyrazolo[1,5-b]pyridazinyl]-2-pyrimidinyl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethyl-4-<I>N</I>-[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
2,3-dimethyl-4-N-[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethyl-N4-[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-2,3-dimethyl-phenyl)-[4-(6-morpholinopyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N8O/c1-14-15(2)18(4-3-17(14)23)26-22-24-8-7-19(27-22)16-13-25-30-20(16)5-6-21(28-30)29-9-11-31-12-10-29/h3-8,13H,9-12,23H2,1-2H3,(H,24,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DDFSMMPIEWUROR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
416.20730742

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
416.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1C)NC2=NC=CC(=N2)C3=C4C=CC(=NN4N=C3)N5CCOCC5)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1C)NC2=NC=CC(=N2)C3=C4C=CC(=NN4N=C3)N5CCOCC5)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
416.20730742

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
15  17  8
15  18  8
16  17  8
18  20  8
19  26  8
21  22  8
21  23  8
22  27  8
23  24  8
24  28  8
26  31  8
27  28  8
3  15  8
3  4  8
3  5  8
4  14  8
5  20  8
7  19  8
7  25  8
8  25  8
8  31  8

$$$$