Mrv1652306031609332D          

 31 33  0  0  0  0            999 V2000
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    4.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890    2.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    2.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    4.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148    2.3579    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5081    3.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806    1.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.3536    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1599    6.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    7.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5944    2.2716    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.7661    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  2  0  0  0  0
 10  2  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  2  0  0  0  0
 12  5  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 16  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  4  0  0  0
 20 19  2  0  0  0  0
 21 10  2  0  0  0  0
 22 11  1  0  0  0  0
 22 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  2  0  0  0  0
 30 12  1  0  0  0  0
 30 24  1  0  0  0  0
 30 25  2  0  0  0  0
 30 26  2  0  0  0  0
 31 15  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
M  CHG  2  24  -1  27  -1
M  END
> <DATABASE_ID>
CHEM045653

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=NN(C(=O)C1N=NC1=C(C=C(C)C(Cl)=C1)S([O-])(=O)=O)C1=CC(=CC=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN4O7S2/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29)/p-2

> <INCHI_KEY>
FLNFGIKCCOPBMZ-UHFFFAOYSA-L

> <FORMULA>
C17H13ClN4O7S2

> <MOLECULAR_WEIGHT>
484.88

> <EXACT_MASS>
483.992516

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
44.63599369185795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
-1.1294746139964842

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.4252638167481964

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.067706050045029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5311944978968617

> <JCHEM_POLAR_SURFACE_AREA>
171.79

> <JCHEM_REFRACTIVITY>
110.00219999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4H-pyrazol-4-yl]diazen-1-yl}benzenesulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-chloro-5-methyl-2-{2-[3-methyl-5-oxo-1-(3-sulfonatophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl}benzene-1-sulfonate

$$$$