Mrv1902 03111920512D          

 21 24  0  0  0  0            999 V2000
   -3.4598   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4598   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -1.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -2.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -0.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -0.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -2.5772    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02285

> <DATABASE_NAME>
drugbank

> <SMILES>
CC12CCC3=C(C=CC4=C3C=CC(O)=C4)C1CC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h2-5,8,15-17,19-21H,6-7,9H2,1H3

> <INCHI_KEY>
SFJKPKXFYJSMQA-UHFFFAOYSA-N

> <FORMULA>
C18H20O3

> <MOLECULAR_WEIGHT>
284.355

> <EXACT_MASS>
284.141244504

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.828403568879796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11a-methyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.6606248580000003

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.61247167100866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.7851184518769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.161608303484599

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.21940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02285

> <NAME>
16-alpha-hydroxy-17-beta-dihydroequilenin

$$$$