Mrv1909 04202103582D          

 26 28  0  0  0  0            999 V2000
   -3.7306   -0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0250   -0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3158   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8889   -0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8786    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6020    0.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1635    0.7224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1722   -0.1045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6116   -0.3684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1050    0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6257    0.9698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4403   -1.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6103   -0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.3067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772   -0.9199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    1.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    1.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -0.1683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  7  1  0  0  0  0
  2 18  1  0  0  0  0
  7  8  1  0  0  0  0
  9 19  1  6  0  0  0
  8 10  1  0  0  0  0
 10 20  1  1  0  0  0
  9 10  1  0  0  0  0
 14 21  1  6  0  0  0
 13 22  1  1  0  0  0
  5  4  2  0  0  0  0
 17 23  1  1  0  0  0
  4  1  1  0  0  0  0
 16 24  1  6  0  0  0
  5  6  1  0  0  0  0
 15 25  1  6  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003173

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]12[C@@H](O)[C@@H](O)[C@H](O)[C@@]1(C)CC[C@]1([H])C3=CC=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O4.H2O/c1-18-7-6-12-11-5-3-10(19)8-9(11)2-4-13(12)14(18)15(20)16(21)17(18)22;/h3,5,8,12-17,19-22H,2,4,6-7H2,1H3;1H2/t12-,13-,14-,15-,16-,17+,18+;/m1./s1

> <INCHI_KEY>
XRJNAPXFAXBPAM-BVTDNVAGSA-N

> <FORMULA>
C18H26O5

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014044963140006693

> <JCHEM_AVERAGE_POLARIZABILITY>
33.960306014424035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.6736478443333342

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.015495571447852

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325740568813963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3018112661068604

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
82.55069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
estetrol hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003173

> <NAME>
Estetrol monohydrate

> <DRUG_DRUGBANK_ID>
DB12235

> <DRUG_NAME>
Estetrol

> <CAS_NUMBER>
2055649-81-3

> <UNII>
KC3GI9UM9V

$$$$