2439209
  -OEChem-05191307272D

 41 42  0     0  0  0  0  0  0999 V2000
    7.1962   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 33  1  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 25  2  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2439209

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAGAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgIYAAAADArBmAQywIPAAACoAjVzUACSAAAhAgAaiACIZNhIYCLAkbHUIAhgngDIyQcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4,5-dichloro-6-oxo-pyridazin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxo-ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4,5-dichloro-6-oxo-1-pyridazinyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-(4,5-dichloro-6-oxopyridazin-1-yl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,5-bis(chloranyl)-6-oxidanylidene-pyridazin-1-yl]-N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4,5-dichloro-6-keto-pyridazin-1-yl)-N-[2-keto-2-(p-toluidino)ethyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16Cl2N4O3/c1-10-3-5-11(6-4-10)20-13(23)8-21(2)14(24)9-22-16(25)15(18)12(17)7-19-22/h3-7H,8-9H2,1-2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IOJBBOQIPQPVEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
382.059946

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16Cl2N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
383.22924

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)CN2C(=O)C(=C(C=N2)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)CN2C(=O)C(=C(C=N2)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.059946

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
16  22  8
17  20  8
18  21  8
19  20  8
19  21  8
22  25  8
24  25  8
7  16  8
7  9  8
9  24  8

$$$$