55332913
  -OEChem-05112413002D

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    2.0000    5.8874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    4.0421    1.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -3.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6602    1.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    2.6514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8511   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3511    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -4.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -1.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -5.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    3.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    4.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    4.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    5.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7437   -0.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908   -0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658    0.3246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5581    1.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    1.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406    0.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -0.4701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -0.7675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -4.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7731   -4.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617   -4.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0632   -4.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311   -5.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -6.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -5.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5167    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    4.4388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    4.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    5.7494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55332913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAGAAAAWAAAAAwQAAAAAAAAAABwAAAHgIIAAAADCrBmiQyAIMABECqAyFyEACSAAAsBQAaiCG4DtgKZrKBtzmfMQBkzgGYqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-1-propyl-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-1-propyl-3-pyridazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>-cyclopropyl-6-oxo-1-propylpyridazine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxo-1-propylpyridazine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-oxidanylidene-1-propyl-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-6-keto-1-propyl-pyridazine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN5O3/c1-2-11-26-18(27)10-9-16(24-26)20(28)25(15-7-8-15)12-17-22-23-19(29-17)13-3-5-14(21)6-4-13/h3-6,9-10,15H,2,7-8,11-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VEUXILMFCWRFDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
413.1254672

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN1C(=O)C=CC(=N1)C(=O)N(CC2=NN=C(O2)C3=CC=C(C=C3)Cl)C4CC4

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.1254672

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  17  8
17  20  8
20  21  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  15  8
3  18  8
6  16  8
6  8  8
7  15  8
7  9  8
8  21  8
9  18  8

$$$$