Mrv1652306031609302D          

 20 21  0  0  0  0            999 V2000
   -2.1434    6.1875    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
   -0.7145    1.2375    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
   -0.7145    2.0625    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    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
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045619

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(C=C(C=C1)C1=CC=CC=C1)\N=N\S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N2O4S/c1-19-13-8-7-11(10-5-3-2-4-6-10)9-12(13)14-15-20(16,17)18/h2-9H,1H3,(H,16,17,18)/b15-14+

> <INCHI_KEY>
YOAQFEJZOIMUFQ-CCEZHUSRSA-N

> <FORMULA>
C13H12N2O4S

> <MOLECULAR_WEIGHT>
292.31

> <EXACT_MASS>
292.051778048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
28.785893599097424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulfamic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.7035348299999997

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8444839473914678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818193592414402

> <JCHEM_POLAR_SURFACE_AREA>
88.32000000000001

> <JCHEM_REFRACTIVITY>
75.4941

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N-({4-methoxy-[1,1'-biphenyl]-3-yl}imino)sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(4-methoxybiphenyl-3-yl)diazenesulfonic acid

$$$$