Mrv0541 05061310012D          

 31 33  0  0  0  0            999 V2000
   -0.5846    3.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0835    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341    1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    7.2402    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    8.0652    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8805    1.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    1.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1462    0.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    5.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0600    1.0957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  7  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  2  0  0  0  0
 21  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  2  0  0  0  0
 30 10  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 14  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  END
> <DATABASE_ID>
DBMET00345

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C(=O)C1\N=N\C1=C(C=C(Cl)C(Cl)=C1)S(O)(=O)=O)C1=CC(=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O7S2/c1-8-15(20-19-13-6-11(17)12(18)7-14(13)31(27,28)29)16(23)22(21-8)9-3-2-4-10(5-9)30(24,25)26/h2-7,15H,1H3,(H,24,25,26)(H,27,28,29)/b20-19+

> <INCHI_KEY>
UOJXCGAWGJWRNV-FMQUCBEESA-N

> <FORMULA>
C16H12Cl2N4O7S2

> <MOLECULAR_WEIGHT>
507.325

> <EXACT_MASS>
505.952445552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0000119890618646

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45583981020915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dichloro-2-[(1E)-2-[3-methyl-5-oxo-1-(3-sulfophenyl)-4,5-dihydro-1H-pyrazol-4-yl]diazen-1-yl]benzene-1-sulfonic acid

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-1.1846931636179954

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.2911293699249673

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0808041932532935

> <JCHEM_PKA_STRONGEST_BASIC>
-4.101142486605668

> <JCHEM_POLAR_SURFACE_AREA>
166.12999999999997

> <JCHEM_REFRACTIVITY>
112.00919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00345

> <NAME>
AMX

$$$$