6062385
  -OEChem-05231315052D

 41 42  0     1  0  0  0  0  0999 V2000
    4.8255    4.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    4.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    3.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1156    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    2.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    4.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    3.4533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7990    4.8844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    1.6018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145    1.1242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -4.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6062385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAQAAAAAwAAAAAAAAAAABAAAAHgAYAAAADQjBmAQywINiAACoAzVzUACSAAAhAgAaiAE4ZJgIILLAkZGEIAhgmABIyAcdgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[4-(dimethylamino)phenyl]methyleneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2-(3-methyl-5-oxidanylidene-1,4-dihydropyrazol-4-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[4-(dimethylamino)benzylidene]amino]-2-(3-keto-5-methyl-2-pyrazolin-4-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N5O2/c1-10-13(15(22)19-17-10)8-14(21)18-16-9-11-4-6-12(7-5-11)20(2)3/h4-7,9,13H,8H2,1-3H3,(H,18,21)(H,19,22)/b16-9+

> <PUBCHEM_IUPAC_INCHIKEY>
WICKXWLROFVQRI-CXUHLZMHSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
301.153875

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
301.34366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NNC(=O)C1CC(=O)NN=CC2=CC=C(C=C2)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NNC(=O)C1CC(=O)N/N=C/C2=CC=C(C=C2)N(C)C

> <PUBCHEM_CACTVS_TPSA>
86.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.153875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  16  8
14  17  8
15  18  8
15  19  8
16  18  8
17  19  8
8  9  3

$$$$