BPI
  Mrv0541 02241213272D          

 24 27  0  0  0  0            999 V2000
    0.3336    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480    1.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0480    1.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    0.7118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4770    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625   -0.1132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4770   -0.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5243    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954    0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0480   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    1.4163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 22  1  6  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 23  1  6  0  0  0
  6  7  1  6  0  0  0
  6 17  1  0  0  0  0
  6 24  1  1  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07479

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CC2=C(C=CC3=C2C2=C(C=CC=C2)C=C3)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O3/c19-15-9-14-13(17(20)18(15)21)8-7-11-6-5-10-3-1-2-4-12(10)16(11)14/h1-8,15,17-21H,9H2/t15-,17-,18-/m1/s1

> <INCHI_KEY>
WCUHTHVUZQCBTI-KBAYOESNSA-N

> <FORMULA>
C18H16O3

> <MOLECULAR_WEIGHT>
280.3178

> <EXACT_MASS>
280.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.422610067865705e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
30.356096642109385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R)-1H,2H,3H,4H-benzo[c]phenanthrene-2,3,4-triol

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.023835254333333

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.116566716070436

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.875923612072476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2579693655301933

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
80.67909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1,2,3,4-TETRAHYDRO-BENZO[C]PHENANTHRENE-2,3,4-TRIOL

$$$$