BAP
  Mrv0541 02241213262D          

 26 30  0  0  0  0            999 V2000
   -2.8172   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868    1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934    0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9269   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070   -0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568   -0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0436   -1.4002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    0.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1238   -0.1529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5837    1.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -1.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.5488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 24  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 25  1  6  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07435

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CC2=C3C=CC4=CC=CC5=CC=C(C=C2[C@@]([H])(O)[C@]1([H])O)C3=C45

> <INCHI_IDENTIFIER>
InChI=1S/C20H16O3/c21-16-9-14-13-7-6-11-3-1-2-10-4-5-12(18(13)17(10)11)8-15(14)19(22)20(16)23/h1-8,16,19-23H,9H2/t16-,19-,20-/m1/s1

> <INCHI_KEY>
GFANZDFKCCJYRF-NSISKUIASA-N

> <FORMULA>
C20H16O3

> <MOLECULAR_WEIGHT>
304.3392

> <EXACT_MASS>
304.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4578154301914647e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.20816113485083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R,6R)-pentacyclo[10.6.2.0^{2,7}.0^{9,19}.0^{16,20}]icosa-1,7,9,11,13,15,17,19-octaene-4,5,6-triol

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.3555634056666666

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.105549116716446

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865664993270714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2566461345393214

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.44330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROBENZO[A]PYRENE

$$$$