Mrv1572004221603332D          

 23 22  0  0  0  0            999 V2000
   -0.6351   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7939    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -1.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1510    0.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -0.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -4.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 23 21  2  0  0  0  0
 23 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017114

> <DATABASE_NAME>
chemdb

> <SMILES>
OS(O)(=O)=O.CNC1=CC=C(O)C=C1.CNC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C7H9NO.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2*2-5,8-9H,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
ZVNPWFOVUDMGRP-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O6S

> <MOLECULAR_WEIGHT>
344.38

> <EXACT_MASS>
344.104207546

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
13.326451724720181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(4-(methylamino)phenol); sulfuric acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.142458621666667

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.365574542706693

> <JCHEM_PKA_STRONGEST_BASIC>
6.065914425154345

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
38.232699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(p-methylaminophenol); sulfuric acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Methyl-p-aminophenol sulfate

> <CAS>
55-55-0

$$$$