I0G
  Mrv0541 02241213442D          

 24 27  0  0  0  0            999 V2000
    0.2635   -3.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5611   -3.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9957   -4.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -4.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2103   -3.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -4.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -3.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981   -3.0876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2549   -5.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757   -3.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -3.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165   -2.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -2.3606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7427   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0019   -0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465    0.4444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961   -4.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -4.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -2.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -2.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 24  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07933

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

> <INCHI_KEY>
XIESSJVMWNJCGZ-VKJFTORMSA-N

> <FORMULA>
C18H18O3

> <MOLECULAR_WEIGHT>
282.3337

> <EXACT_MASS>
282.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0054794999668310584

> <JCHEM_AVERAGE_POLARIZABILITY>
30.160353631087673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.109975950666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.092446882590018

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.35287100584887

> <JCHEM_PKA_STRONGEST_BASIC>
-4.867227581012708

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
80.49539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07933

> <SECONDARY_ACCESSION_NUMBERS>
DB12801

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Erteberel

> <SYNONYMS>
(3aS,4R,9bR)-4-(4-Hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta(c)(1) benzopyran-8-ol; Erteberel

$$$$