ZTW
  Mrv0541 02241214182D          

 17 19  0  0  0  0            999 V2000
    1.6992    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08773

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

> <INCHI_KEY>
MDGWZLQPNOETLH-UHFFFAOYSA-N

> <FORMULA>
C14H10O2S

> <MOLECULAR_WEIGHT>
242.293

> <EXACT_MASS>
242.040150254

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.008098011740681832

> <JCHEM_AVERAGE_POLARIZABILITY>
25.88996141657468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.8860714176666664

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80455042669491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.182101422341843

> <JCHEM_PKA_STRONGEST_BASIC>
-5.504703923527758

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.28020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-hydroxyphenyl)benzo[b]thiophen-6-ol

> <SYNONYMS>
2-(4-hydroxyphenyl)benzo(b)thiophene-6-ol; Raloxifene core

$$$$