Mrv1652306031608302D          

 36 39  0  0  0  0            999 V2000
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  1  2  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 11  7  2  0  0  0  0
 12  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  4  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  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  6  2  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 12  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 15  2  0  0  0  0
 26 20  1  0  0  0  0
 27 24  2  0  0  0  0
 28 24  2  0  0  0  0
 35 16  1  0  0  0  0
 35 29  1  0  0  0  0
 35 30  2  0  0  0  0
 35 31  2  0  0  0  0
 36 17  1  0  0  0  0
 36 32  1  0  0  0  0
 36 33  2  0  0  0  0
 36 34  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044715

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC=C2C(O)=C(N\N=C3/C(=O)C=C(C4=C3C=CC(=C4)N(=O)=O)S(O)(=O)=O)C(=CC2=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,23,26H,21H2,(H,29,30,31)(H,32,33,34)/b22-18-

> <INCHI_KEY>
RWBXSLDGKRJTSB-PYCFMQQDSA-N

> <FORMULA>
C20H14N4O10S2

> <MOLECULAR_WEIGHT>
534.47

> <EXACT_MASS>
534.015135015

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93151846492482

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulfo-1,2-dihydronaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.39290448380951765

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.9178895759765924

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6648159107100513

> <JCHEM_PKA_STRONGEST_BASIC>
3.675868356335848

> <JCHEM_POLAR_SURFACE_AREA>
242.26999999999995

> <JCHEM_REFRACTIVITY>
129.51529999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-amino-4-hydroxy-3-{2-[(1Z)-6-nitro-2-oxo-4-sulfonaphthalen-1-ylidene]hydrazin-1-yl}naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-[(6-amino-1-hydroxy-3-sulpho-2-naphthyl)azo]-3-hydroxy-7-nitronaphthalene-1-sulphonic acid

> <CAS>
117-69-1

$$$$