Mrv1652303102016592D          

 25 28  0  0  0  0            999 V2000
    0.4614    0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2391    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8889    3.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0787    3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    2.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8918    5.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422    4.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6217    4.6123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  0  0  0  0
 13  1  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  2  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 13  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  1  0  0  0  0
 24 12  1  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 25 23  2  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096226

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C2C3=CC=CC=C3C=CC2=C(COS(O)(=O)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O4S/c1-13-15-7-4-5-9-17(15)19(12-24-25(21,22)23)18-11-10-14-6-2-3-8-16(14)20(13)18/h2-11H,12H2,1H3,(H,21,22,23)

> <INCHI_KEY>
WYUDBEMLROEPHR-UHFFFAOYSA-N

> <FORMULA>
C20H16O4S

> <MOLECULAR_WEIGHT>
352.404

> <EXACT_MASS>
352.07692969

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
37.087233325953434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(12-methyltetraphen-7-yl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
4.742733476

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.0547776452466042

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
97.25749999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12-methyltetraphen-7-yl)methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096226

> <GENERIC_NAME>
7-Hydroxymethyl-12-methylbenz[a]anthracene sulfate

$$$$