Mrv1652306031608312D          

 32 34  0  0  0  0            999 V2000
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13  4  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 18  1  0  0  0  0
 20  8  1  0  0  0  0
 21 12  1  0  0  0  0
 22 16  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  2  0  0  0  0
 31  9  1  0  0  0  0
 31 25  1  0  0  0  0
 31 26  2  0  0  0  0
 31 27  2  0  0  0  0
 32 13  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044726

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=C2C(=O)\C(=N/NC3=C(O)C=CC(=C3)N(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N4O10S2/c17-10-6-9(31(25,26)27)3-7-4-13(32(28,29)30)15(16(22)14(7)10)19-18-11-5-8(20(23)24)1-2-12(11)21/h1-6,18,21H,17H2,(H,25,26,27)(H,28,29,30)/b19-15-

> <INCHI_KEY>
UNJCYXUDAPTLRZ-CYVLTUHYSA-N

> <FORMULA>
C16H12N4O10S2

> <MOLECULAR_WEIGHT>
484.41

> <EXACT_MASS>
483.99948495

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09454158966963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxo-3,4-dihydronaphthalene-2,7-disulfonic acid

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-1.5429646419090286

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-2.4061968094286756

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.2127117250476926

> <JCHEM_PKA_STRONGEST_BASIC>
4.042369205561014

> <JCHEM_POLAR_SURFACE_AREA>
242.26999999999992

> <JCHEM_REFRACTIVITY>
113.14019999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-amino-3-[2-(2-hydroxy-5-nitrophenyl)hydrazin-1-ylidene]-4-oxonaphthalene-2,7-disulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-amino-4-hydroxy-3-[(2-hydroxy-5-nitrophenyl)azo]naphthalene-2,7-disulfonic acid

$$$$