58496428
  -OEChem-09272320532D

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    7.1279   -3.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.4387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    1.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    2.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 19  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 28  1  0  0  0  0
 24 39  1  0  0  0  0
 25 28  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58496428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
732

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAEABQAAAHgIYAAAADAqBmCQywINiAACIAiVSUACCBAAhBwAaqAEIZsgIICrB05HEIAhghgDIyUcQgAAOAAAAQAAAABAAAACAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1<I>H</I>-pyrazolo[4,3-c]pyridine-3,6-dione

> <PUBCHEM_IUPAC_NAME>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RGYQPQARIQKJKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
394.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=O)C=C2C(=C1C3=CC(=CC=C3)N(C)C)C(=O)N(N2)C4=CC=CC=C4Cl

> <PUBCHEM_CACTVS_TPSA>
55.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
12  16  8
12  18  8
13  14  8
15  22  8
15  23  8
16  19  8
18  20  8
19  21  8
20  21  8
22  24  8
23  25  8
24  28  8
25  28  8
4  14  8
4  9  8
5  11  8
5  6  8
6  10  8
8  10  8
8  11  8
8  9  8

$$$$