53362033
  -OEChem-05072411532D

 51 52  0     1  0  0  0  0  0999 V2000
    2.0000    0.5448    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    3.8965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    5.8965    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.6132    4.8965    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.4753   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6132    3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    3.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -0.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    4.8965    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.8042   -0.6913    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1132   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532   -0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    0.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010   -2.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132    2.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943   -3.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6956   -2.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7472    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4793    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2833   -3.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766   -4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -5.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -1.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -1.7713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780   -2.2590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389   -1.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    1.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    1.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6777   -3.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2103    2.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    2.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9477   -1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.1572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -3.0910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2410   -4.5710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932    4.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5615   -6.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4276   -6.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5647   -5.5321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 36  1  0  0  0  0
 18 27  2  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 25  2  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 22 40  1  0  0  0  0
 23 30  2  0  0  0  0
 23 43  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 32 51  1  0  0  0  0
M  CHG  3   3   1   4   1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
53362033

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
720

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MDBAEAAAAAAAAAAAAAAAAQAAAAAwYMAAAAAAAAABUAAAHgRYQAABrCzB2AYyx4IABAKgAyRiQHDSDBAhIgQYiBg+bLgMJqLEsZuEMChkyBHI6heQwPAOAgQBAAAAAAAECAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_NAME>
disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;[4-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;[4-[5-(4-bromophenyl)-3-(3-methoxyphenyl)-2-pyrazolin-1-yl]phenyl]sulfonylazanide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H19BrN3O3S.2Na/c1-29-19-4-2-3-16(13-19)21-14-22(15-5-7-17(23)8-6-15)26(25-21)18-9-11-20(12-10-18)30(24,27)28;;/h2-13,22H,14H2,1H3,(H-,24,27,28);;/q-1;2*+1

> <PUBCHEM_IUPAC_INCHIKEY>
JDOHEFHZWOZSTB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
530.01259

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19BrN3Na2O3S+

> <PUBCHEM_MOLECULAR_WEIGHT>
531.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)[NH-].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2=NN(C(C2)C3=CC=C(C=C3)Br)C4=CC=C(C=C4)S(=O)(=O)[NH-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
68.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
530.01259

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
3  10  7
4  10  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  3
14  17  8
14  18  8
15  19  8
15  20  8
16  22  8
16  23  8
17  26  8
18  27  8
19  24  8
20  25  8
21  24  8
21  25  8
22  29  8
23  30  8
26  28  8
27  28  8
29  31  8
30  31  8

$$$$