5282360
  -OEChem-10261720053D

 45 48  0     1  0  0  0  0  0999 V2000
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   -4.2282   -1.8320    0.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    0.5252    0.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.5380    0.1742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1637   -0.6864   -0.4065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6877   -0.7144   -0.0100 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0064    0.5589   -0.5818 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3219    0.2384   -0.3352 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2571    1.8018   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -1.8572   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7398    1.8488   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -1.2772   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381   -1.9547   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8892    0.6286    1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    0.5493   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.9919    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -0.6675   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.7325   -0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -0.6643    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421    1.7202   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946    0.5228    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -0.6267   -1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -0.7208    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    0.5144   -1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4024    0.4598   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    1.8353   -1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    2.7025   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.7093   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -2.2076    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5507    2.0459    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    2.7152   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545   -1.4990    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0394   -1.7229   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792   -2.8737   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0601   -1.9417   -1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    1.5191    2.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.7008    2.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   -0.2359    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.3046    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -2.7553   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824    0.6687    0.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    2.6890   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1713   -1.6324    0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685    1.4380    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 41  1  0  0  0  0
  2 19  1  0  0  0  0
  2 44  1  0  0  0  0
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  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01658

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4O)[C@@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1

> <INCHI_KEY>
QOZFCKXEVSGWGS-ZHIYBZGJSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.85434987127019

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,6,7-triol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.069954787986774

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694773077190685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157009808

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyestradiol

> <JCHEM_VEBER_RULE>
0

$$$$