5756839
  -OEChem-05092410012D

 40 42  0     0  0  0  0  0  0999 V2000
    9.5237    3.8807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7549    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -3.8807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9766   -3.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9784    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1590    3.2656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3427    2.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.2071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.8981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3395    1.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -3.3807    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9250    2.8626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    2.2874    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.8427    0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0337    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3427    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766   -1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9305    2.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1805    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397   -0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2456   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397   -2.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4684    2.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6412   -0.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005   -0.6354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.4486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2894    3.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1772    2.2962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 17  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 23  1  0  0  0  0
 10 34  1  0  0  0  0
 11 22  1  0  0  0  0
 12 25  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 26 28  2  0  0  0  0
 26 36  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  CHG  4   3  -1   5  -1  11   1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
5756839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
767

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQcAAAADAiBmAAxwIJyQACtAyVyUwCSBAAgAgk+iAEgZJqIILKA0dGEIABwmQIIyAcYiICOCAAAAAQAAAAQAAAACAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono]-5-oxo-pyrazole-1-carbothioamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxo-1-pyrazolecarbothioamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>Z</I>)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxopyrazole-1-carbothioamide

> <PUBCHEM_IUPAC_NAME>
(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxopyrazole-1-carbothioamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazinylidene]-5-oxidanylidene-pyrazole-1-carbothioamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4Z)-5-keto-3-(4-nitrophenyl)-4-[(3-nitrophenyl)hydrazono]-2-pyrazoline-1-carbothioamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11N7O5S/c17-16(29)21-15(24)14(19-18-10-2-1-3-12(8-10)23(27)28)13(20-21)9-4-6-11(7-5-9)22(25)26/h1-8,18H,(H2,17,29)/b19-14-

> <PUBCHEM_IUPAC_INCHIKEY>
DSAGRJAZFZSSCV-RGEXLXHISA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
413.05423765

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11N7O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])NN=C2C(=NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])N/N=C\2/C(=NN(C2=O)C(=S)N)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
207

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.05423765

> <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>
1

> <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>
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
23  24  8
23  26  8
24  27  8
26  28  8
27  29  8
28  29  8

$$$$