RP4
  Mrv0541 02241214072D          

 27 29  0  0  0  0            999 V2000
    1.4800    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6608   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2319   -1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.5359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 26  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 27  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08485

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1

> <INCHI_KEY>
QMNMNSINKIFYBV-LMMKCTJWSA-N

> <FORMULA>
C19H18O5S

> <MOLECULAR_WEIGHT>
358.408

> <EXACT_MASS>
358.087494376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999806091032399

> <JCHEM_AVERAGE_POLARIZABILITY>
36.703727172975476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.106949085

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.087444356433078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2899588083917104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2344318590536747

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
96.25700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID

$$$$