10286159
  -OEChem-10051721113D

 39 42  0     1  0  0  0  0  0999 V2000
    0.1575   -1.0202    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6626   -0.8880   -0.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1366   -0.6116    0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0906    1.3459   -0.4232 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3929    1.4642   -0.8019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1695    1.8726    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970    2.7630   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.7109    1.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763   -0.0938   -0.6241 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1740    0.2409   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.9117    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657   -0.2329   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    0.2252   -0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -2.0264    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733   -0.0383   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.5542    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043   -0.8950   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449   -2.0173    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3419   -0.1652   -1.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -0.6814    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8011   -0.4868    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    2.0283   -1.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989    1.5650   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    1.0721    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    2.4780    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4162    3.6189   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    2.9019    0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    2.2258    1.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8515    3.7128    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025   -0.3924   -1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    1.0919   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7454   -2.9098    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    0.2150   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.7105    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2018   -2.8936    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0400   -0.0107   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2437   -0.9320    2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -1.7409    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6167   -0.4436   -0.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
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 11 14  1  0  0  0  0
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 20 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07933

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XIESSJVMWNJCGZ-VKJFTORMSA-N/SDF?record_type=3d

> <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

$$$$